Prediction of phospholipidosis-inducing potential of drugs by in vitro biochemical and physicochemical assays followed by multivariate analysis.

PubMed

Kuroda, Yukihiro; Saito, Madoka

2010-03-01

An in vitro method to predict phospholipidosis-inducing potential of cationic amphiphilic drugs (CADs) was developed using biochemical and physicochemical assays. The following parameters were applied to principal component analysis, as well as physicochemical parameters: pK(a) and clogP; dissociation constant of CADs from phospholipid, inhibition of enzymatic phospholipid degradation, and metabolic stability of CADs. In the score plot, phospholipidosis-inducing drugs (amiodarone, propranolol, imipramine, chloroquine) were plotted locally forming the subspace for positive CADs; while non-inducing drugs (chlorpromazine, chloramphenicol, disopyramide, lidocaine) were placed scattering out of the subspace, allowing a clear discrimination between both classes of CADs. CADs that often produce false results by conventional physicochemical or cell-based assay methods were accurately determined by our method. Basic and lipophilic disopyramide could be accurately predicted as a nonphospholipidogenic drug. Moreover, chlorpromazine, which is often falsely predicted as a phospholipidosis-inducing drug by in vitro methods, could be accurately determined. Because this method uses the pharmacokinetic parameters pK(a), clogP, and metabolic stability, which are usually obtained in the early stages of drug development, the method newly requires only the two parameters, binding to phospholipid, and inhibition of lipid degradation enzyme. Therefore, this method provides a cost-effective approach to predict phospholipidosis-inducing potential of a drug. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

Comparison of photon attenuation coefficients (2-150 KeV) for diagnostic imaging simulations

NASA Astrophysics Data System (ADS)

Dodge, Charles W., III; Flynn, Michael J.

2004-05-01

The Radiology Research Laboratory at the Henry Ford Hospital has been involved in modeling x-ray units in order to predict image quality. A critical part of that modeling process is the accurate choice of interaction coefficients. This paper serves as a review and comparison of existing interaction models. Our objective was to obtain accurate and easily calculated interaction coefficients, at diagnostically relevant energies. We obtained data from: McMaster, Lawrence Berkeley Lab data (LBL), XCOM and FFAST Data from NIST, and the EPDL-97 database via LLNL. Our studies involve low energy photons; therefore, comparisons were limited to Coherent (Rayleigh), Incoherent (Compton) and Photoelectric effects, which were summed to determine a total interaction cross section. Without measured data, it becomes difficult to definitively choose the most accurate method. However, known limitations in the McMaster data and smoothing of photo-edge transitions can be used as a guide to establish more valid approaches. Each method was compared to one another graphically and at individual points. We found that agreement between all methods was excellent when away from photo-edges. Near photo-edges and at low energies, most methods were less accurate. Only the Chanter (FFAST) data seems to have consistently and accurately predicted the placement of edges (through M-shell), while minimizing smoothing errors. The EPDL-97 data by LLNL was the best over method in predicting coherent and incoherent cross sections.

Alternative evaluation metrics for risk adjustment methods.

PubMed

Park, Sungchul; Basu, Anirban

2018-06-01

Risk adjustment is instituted to counter risk selection by accurately equating payments with expected expenditures. Traditional risk-adjustment methods are designed to estimate accurate payments at the group level. However, this generates residual risks at the individual level, especially for high-expenditure individuals, thereby inducing health plans to avoid those with high residual risks. To identify an optimal risk-adjustment method, we perform a comprehensive comparison of prediction accuracies at the group level, at the tail distributions, and at the individual level across 19 estimators: 9 parametric regression, 7 machine learning, and 3 distributional estimators. Using the 2013-2014 MarketScan database, we find that no one estimator performs best in all prediction accuracies. Generally, machine learning and distribution-based estimators achieve higher group-level prediction accuracy than parametric regression estimators. However, parametric regression estimators show higher tail distribution prediction accuracy and individual-level prediction accuracy, especially at the tails of the distribution. This suggests that there is a trade-off in selecting an appropriate risk-adjustment method between estimating accurate payments at the group level and lower residual risks at the individual level. Our results indicate that an optimal method cannot be determined solely on the basis of statistical metrics but rather needs to account for simulating plans' risk selective behaviors. Copyright © 2018 John Wiley & Sons, Ltd.

Evaluation and comparison of predictive individual-level general surrogates.

PubMed

Gabriel, Erin E; Sachs, Michael C; Halloran, M Elizabeth

2018-07-01

An intermediate response measure that accurately predicts efficacy in a new setting at the individual level could be used both for prediction and personalized medical decisions. In this article, we define a predictive individual-level general surrogate (PIGS), which is an individual-level intermediate response that can be used to accurately predict individual efficacy in a new setting. While methods for evaluating trial-level general surrogates, which are predictors of trial-level efficacy, have been developed previously, few, if any, methods have been developed to evaluate individual-level general surrogates, and no methods have formalized the use of cross-validation to quantify the expected prediction error. Our proposed method uses existing methods of individual-level surrogate evaluation within a given clinical trial setting in combination with cross-validation over a set of clinical trials to evaluate surrogate quality and to estimate the absolute prediction error that is expected in a new trial setting when using a PIGS. Simulations show that our method performs well across a variety of scenarios. We use our method to evaluate and to compare candidate individual-level general surrogates over a set of multi-national trials of a pentavalent rotavirus vaccine.

PSSP-RFE: accurate prediction of protein structural class by recursive feature extraction from PSI-BLAST profile, physical-chemical property and functional annotations.

PubMed

Li, Liqi; Cui, Xiang; Yu, Sanjiu; Zhang, Yuan; Luo, Zhong; Yang, Hua; Zhou, Yue; Zheng, Xiaoqi

2014-01-01

Protein structure prediction is critical to functional annotation of the massively accumulated biological sequences, which prompts an imperative need for the development of high-throughput technologies. As a first and key step in protein structure prediction, protein structural class prediction becomes an increasingly challenging task. Amongst most homological-based approaches, the accuracies of protein structural class prediction are sufficiently high for high similarity datasets, but still far from being satisfactory for low similarity datasets, i.e., below 40% in pairwise sequence similarity. Therefore, we present a novel method for accurate and reliable protein structural class prediction for both high and low similarity datasets. This method is based on Support Vector Machine (SVM) in conjunction with integrated features from position-specific score matrix (PSSM), PROFEAT and Gene Ontology (GO). A feature selection approach, SVM-RFE, is also used to rank the integrated feature vectors through recursively removing the feature with the lowest ranking score. The definitive top features selected by SVM-RFE are input into the SVM engines to predict the structural class of a query protein. To validate our method, jackknife tests were applied to seven widely used benchmark datasets, reaching overall accuracies between 84.61% and 99.79%, which are significantly higher than those achieved by state-of-the-art tools. These results suggest that our method could serve as an accurate and cost-effective alternative to existing methods in protein structural classification, especially for low similarity datasets.

The importance of information on relatives for the prediction of genomic breeding values and the implications for the makeup of reference data sets in livestock breeding schemes.

PubMed

Clark, Samuel A; Hickey, John M; Daetwyler, Hans D; van der Werf, Julius H J

2012-02-09

The theory of genomic selection is based on the prediction of the effects of genetic markers in linkage disequilibrium with quantitative trait loci. However, genomic selection also relies on relationships between individuals to accurately predict genetic value. This study aimed to examine the importance of information on relatives versus that of unrelated or more distantly related individuals on the estimation of genomic breeding values. Simulated and real data were used to examine the effects of various degrees of relationship on the accuracy of genomic selection. Genomic Best Linear Unbiased Prediction (gBLUP) was compared to two pedigree based BLUP methods, one with a shallow one generation pedigree and the other with a deep ten generation pedigree. The accuracy of estimated breeding values for different groups of selection candidates that had varying degrees of relationships to a reference data set of 1750 animals was investigated. The gBLUP method predicted breeding values more accurately than BLUP. The most accurate breeding values were estimated using gBLUP for closely related animals. Similarly, the pedigree based BLUP methods were also accurate for closely related animals, however when the pedigree based BLUP methods were used to predict unrelated animals, the accuracy was close to zero. In contrast, gBLUP breeding values, for animals that had no pedigree relationship with animals in the reference data set, allowed substantial accuracy. An animal's relationship to the reference data set is an important factor for the accuracy of genomic predictions. Animals that share a close relationship to the reference data set had the highest accuracy from genomic predictions. However a baseline accuracy that is driven by the reference data set size and the overall population effective population size enables gBLUP to estimate a breeding value for unrelated animals within a population (breed), using information previously ignored by pedigree based BLUP methods.

Application of a data assimilation method via an ensemble Kalman filter to reactive urea hydrolysis transport modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Juxiu Tong; Bill X. Hu; Hai Huang

2014-03-01

With growing importance of water resources in the world, remediations of anthropogenic contaminations due to reactive solute transport become even more important. A good understanding of reactive rate parameters such as kinetic parameters is the key to accurately predicting reactive solute transport processes and designing corresponding remediation schemes. For modeling reactive solute transport, it is very difficult to estimate chemical reaction rate parameters due to complex processes of chemical reactions and limited available data. To find a method to get the reactive rate parameters for the reactive urea hydrolysis transport modeling and obtain more accurate prediction for the chemical concentrations,more » we developed a data assimilation method based on an ensemble Kalman filter (EnKF) method to calibrate reactive rate parameters for modeling urea hydrolysis transport in a synthetic one-dimensional column at laboratory scale and to update modeling prediction. We applied a constrained EnKF method to pose constraints to the updated reactive rate parameters and the predicted solute concentrations based on their physical meanings after the data assimilation calibration. From the study results we concluded that we could efficiently improve the chemical reactive rate parameters with the data assimilation method via the EnKF, and at the same time we could improve solute concentration prediction. The more data we assimilated, the more accurate the reactive rate parameters and concentration prediction. The filter divergence problem was also solved in this study.« less

Relationship between the Prediction Accuracy of Tsunami Inundation and Relative Distribution of Tsunami Source and Observation Arrays: A Case Study in Tokyo Bay

NASA Astrophysics Data System (ADS)

Takagawa, T.

2017-12-01

A rapid and precise tsunami forecast based on offshore monitoring is getting attention to reduce human losses due to devastating tsunami inundation. We developed a forecast method based on the combination of hierarchical Bayesian inversion with pre-computed database and rapid post-computing of tsunami inundation. The method was applied to Tokyo bay to evaluate the efficiency of observation arrays against three tsunamigenic earthquakes. One is a scenario earthquake at Nankai trough and the other two are historic ones of Genroku in 1703 and Enpo in 1677. In general, rich observation array near the tsunami source has an advantage in both accuracy and rapidness of tsunami forecast. To examine the effect of observation time length we used four types of data with the lengths of 5, 10, 20 and 45 minutes after the earthquake occurrences. Prediction accuracy of tsunami inundation was evaluated by the simulated tsunami inundation areas around Tokyo bay due to target earthquakes. The shortest time length of accurate prediction varied with target earthquakes. Here, accurate prediction means the simulated values fall within the 95% credible intervals of prediction. In Enpo earthquake case, 5-minutes observation is enough for accurate prediction for Tokyo bay, but 10-minutes and 45-minutes are needed in the case of Nankai trough and Genroku, respectively. The difference of the shortest time length for accurate prediction shows the strong relationship with the relative distance from the tsunami source and observation arrays. In the Enpo case, offshore tsunami observation points are densely distributed even in the source region. So, accurate prediction can be rapidly achieved within 5 minutes. This precise prediction is useful for early warnings. Even in the worst case of Genroku, where less observation points are available near the source, accurate prediction can be obtained within 45 minutes. This information can be useful to figure out the outline of the hazard in an early stage of reaction.

Atmospheric dispersion prediction and source estimation of hazardous gas using artificial neural network, particle swarm optimization and expectation maximization

NASA Astrophysics Data System (ADS)

Qiu, Sihang; Chen, Bin; Wang, Rongxiao; Zhu, Zhengqiu; Wang, Yuan; Qiu, Xiaogang

2018-04-01

Hazardous gas leak accident has posed a potential threat to human beings. Predicting atmospheric dispersion and estimating its source become increasingly important in emergency management. Current dispersion prediction and source estimation models cannot satisfy the requirement of emergency management because they are not equipped with high efficiency and accuracy at the same time. In this paper, we develop a fast and accurate dispersion prediction and source estimation method based on artificial neural network (ANN), particle swarm optimization (PSO) and expectation maximization (EM). The novel method uses a large amount of pre-determined scenarios to train the ANN for dispersion prediction, so that the ANN can predict concentration distribution accurately and efficiently. PSO and EM are applied for estimating the source parameters, which can effectively accelerate the process of convergence. The method is verified by the Indianapolis field study with a SF6 release source. The results demonstrate the effectiveness of the method.

Predicting β-turns and their types using predicted backbone dihedral angles and secondary structures

PubMed Central

2010-01-01

Background β-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains. Results We have developed a novel method that predicts β-turns and their types using information from multiple sequence alignments, predicted secondary structures and, for the first time, predicted dihedral angles. Our method uses support vector machines, a supervised classification technique, and is trained and tested on three established datasets of 426, 547 and 823 protein chains. We achieve a Matthews correlation coefficient of up to 0.49, when predicting the location of β-turns, the highest reported value to date. Moreover, the additional dihedral information improves the prediction of β-turn types I, II, IV, VIII and "non-specific", achieving correlation coefficients up to 0.39, 0.33, 0.27, 0.14 and 0.38, respectively. Our results are more accurate than other methods. Conclusions We have created an accurate predictor of β-turns and their types. Our method, called DEBT, is available online at http://comp.chem.nottingham.ac.uk/debt/. PMID:20673368

Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures.

PubMed

Kountouris, Petros; Hirst, Jonathan D

2010-07-31

Beta-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains. We have developed a novel method that predicts beta-turns and their types using information from multiple sequence alignments, predicted secondary structures and, for the first time, predicted dihedral angles. Our method uses support vector machines, a supervised classification technique, and is trained and tested on three established datasets of 426, 547 and 823 protein chains. We achieve a Matthews correlation coefficient of up to 0.49, when predicting the location of beta-turns, the highest reported value to date. Moreover, the additional dihedral information improves the prediction of beta-turn types I, II, IV, VIII and "non-specific", achieving correlation coefficients up to 0.39, 0.33, 0.27, 0.14 and 0.38, respectively. Our results are more accurate than other methods. We have created an accurate predictor of beta-turns and their types. Our method, called DEBT, is available online at http://comp.chem.nottingham.ac.uk/debt/.

A Prediction Model for Functional Outcomes in Spinal Cord Disorder Patients Using Gaussian Process Regression.

PubMed

Lee, Sunghoon Ivan; Mortazavi, Bobak; Hoffman, Haydn A; Lu, Derek S; Li, Charles; Paak, Brian H; Garst, Jordan H; Razaghy, Mehrdad; Espinal, Marie; Park, Eunjeong; Lu, Daniel C; Sarrafzadeh, Majid

2016-01-01

Predicting the functional outcomes of spinal cord disorder patients after medical treatments, such as a surgical operation, has always been of great interest. Accurate posttreatment prediction is especially beneficial for clinicians, patients, care givers, and therapists. This paper introduces a prediction method for postoperative functional outcomes by a novel use of Gaussian process regression. The proposed method specifically considers the restricted value range of the target variables by modeling the Gaussian process based on a truncated Normal distribution, which significantly improves the prediction results. The prediction has been made in assistance with target tracking examinations using a highly portable and inexpensive handgrip device, which greatly contributes to the prediction performance. The proposed method has been validated through a dataset collected from a clinical cohort pilot involving 15 patients with cervical spinal cord disorder. The results show that the proposed method can accurately predict postoperative functional outcomes, Oswestry disability index and target tracking scores, based on the patient's preoperative information with a mean absolute error of 0.079 and 0.014 (out of 1.0), respectively.

Stability of rigid rotors supported by air foil bearings: Comparison of two fundamental approaches

NASA Astrophysics Data System (ADS)

Larsen, Jon S.; Santos, Ilmar F.; von Osmanski, Sebastian

2016-10-01

High speed direct drive motors enable the use of Air Foil Bearings (AFB) in a wide range of applications due to the elimination of gear forces. Unfortunately, AFB supported rotors are lightly damped, and an accurate prediction of their Onset Speed of Instability (OSI) is therefore important. This paper compares two fundamental methods for predicting the OSI. One is based on a nonlinear time domain simulation and another is based on a linearised frequency domain method and a perturbation of the Reynolds equation. Both methods are based on equivalent models and should predict similar results. Significant discrepancies are observed leading to the question, is the classical frequency domain method sufficiently accurate? The discrepancies and possible explanations are discussed in detail.

Biomarker Surrogates Do Not Accurately Predict Sputum Eosinophils and Neutrophils in Asthma

PubMed Central

Hastie, Annette T.; Moore, Wendy C.; Li, Huashi; Rector, Brian M.; Ortega, Victor E.; Pascual, Rodolfo M.; Peters, Stephen P.; Meyers, Deborah A.; Bleecker, Eugene R.

2013-01-01

Background Sputum eosinophils (Eos) are a strong predictor of airway inflammation, exacerbations, and aid asthma management, whereas sputum neutrophils (Neu) indicate a different severe asthma phenotype, potentially less responsive to TH2-targeted therapy. Variables such as blood Eos, total IgE, fractional exhaled nitric oxide (FeNO) or FEV1% predicted, may predict airway Eos, while age, FEV1%predicted, or blood Neu may predict sputum Neu. Availability and ease of measurement are useful characteristics, but accuracy in predicting airway Eos and Neu, individually or combined, is not established. Objectives To determine whether blood Eos, FeNO, and IgE accurately predict sputum eosinophils, and age, FEV1% predicted, and blood Neu accurately predict sputum neutrophils (Neu). Methods Subjects in the Wake Forest Severe Asthma Research Program (N=328) were characterized by blood and sputum cells, healthcare utilization, lung function, FeNO, and IgE. Multiple analytical techniques were utilized. Results Despite significant association with sputum Eos, blood Eos, FeNO and total IgE did not accurately predict sputum Eos, and combinations of these variables failed to improve prediction. Age, FEV1%predicted and blood Neu were similarly unsatisfactory for prediction of sputum Neu. Factor analysis and stepwise selection found FeNO, IgE and FEV1% predicted, but not blood Eos, correctly predicted 69% of sputum Eos

A Novel Method for Accurate Operon Predictions in All SequencedProkaryotes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Price, Morgan N.; Huang, Katherine H.; Alm, Eric J.

2004-12-01

We combine comparative genomic measures and the distance separating adjacent genes to predict operons in 124 completely sequenced prokaryotic genomes. Our method automatically tailors itself to each genome using sequence information alone, and thus can be applied to any prokaryote. For Escherichia coli K12 and Bacillus subtilis, our method is 85 and 83% accurate, respectively, which is similar to the accuracy of methods that use the same features but are trained on experimentally characterized transcripts. In Halobacterium NRC-1 and in Helicobacterpylori, our method correctly infers that genes in operons are separated by shorter distances than they are in E.coli, andmore » its predictions using distance alone are more accurate than distance-only predictions trained on a database of E.coli transcripts. We use microarray data from sixphylogenetically diverse prokaryotes to show that combining intergenic distance with comparative genomic measures further improves accuracy and that our method is broadly effective. Finally, we survey operon structure across 124 genomes, and find several surprises: H.pylori has many operons, contrary to previous reports; Bacillus anthracis has an unusual number of pseudogenes within conserved operons; and Synechocystis PCC6803 has many operons even though it has unusually wide spacings between conserved adjacent genes.« less

Application of Response Surface Methods To Determine Conditions for Optimal Genomic Prediction

PubMed Central

Howard, Réka; Carriquiry, Alicia L.; Beavis, William D.

2017-01-01

An epistatic genetic architecture can have a significant impact on prediction accuracies of genomic prediction (GP) methods. Machine learning methods predict traits comprised of epistatic genetic architectures more accurately than statistical methods based on additive mixed linear models. The differences between these types of GP methods suggest a diagnostic for revealing genetic architectures underlying traits of interest. In addition to genetic architecture, the performance of GP methods may be influenced by the sample size of the training population, the number of QTL, and the proportion of phenotypic variability due to genotypic variability (heritability). Possible values for these factors and the number of combinations of the factor levels that influence the performance of GP methods can be large. Thus, efficient methods for identifying combinations of factor levels that produce most accurate GPs is needed. Herein, we employ response surface methods (RSMs) to find the experimental conditions that produce the most accurate GPs. We illustrate RSM with an example of simulated doubled haploid populations and identify the combination of factors that maximize the difference between prediction accuracies of best linear unbiased prediction (BLUP) and support vector machine (SVM) GP methods. The greatest impact on the response is due to the genetic architecture of the population, heritability of the trait, and the sample size. When epistasis is responsible for all of the genotypic variance and heritability is equal to one and the sample size of the training population is large, the advantage of using the SVM method vs. the BLUP method is greatest. However, except for values close to the maximum, most of the response surface shows little difference between the methods. We also determined that the conditions resulting in the greatest prediction accuracy for BLUP occurred when genetic architecture consists solely of additive effects, and heritability is equal to one. PMID:28720710

Life prediction for high temperature low cycle fatigue of two kinds of titanium alloys based on exponential function

NASA Astrophysics Data System (ADS)

Mu, G. Y.; Mi, X. Z.; Wang, F.

2018-01-01

The high temperature low cycle fatigue tests of TC4 titanium alloy and TC11 titanium alloy are carried out under strain controlled. The relationships between cyclic stress-life and strain-life are analyzed. The high temperature low cycle fatigue life prediction model of two kinds of titanium alloys is established by using Manson-Coffin method. The relationship between failure inverse number and plastic strain range presents nonlinear in the double logarithmic coordinates. Manson-Coffin method assumes that they have linear relation. Therefore, there is bound to be a certain prediction error by using the Manson-Coffin method. In order to solve this problem, a new method based on exponential function is proposed. The results show that the fatigue life of the two kinds of titanium alloys can be predicted accurately and effectively by using these two methods. Prediction accuracy is within ±1.83 times scatter zone. The life prediction capability of new methods based on exponential function proves more effective and accurate than Manson-Coffin method for two kinds of titanium alloys. The new method based on exponential function can give better fatigue life prediction results with the smaller standard deviation and scatter zone than Manson-Coffin method. The life prediction results of two methods for TC4 titanium alloy prove better than TC11 titanium alloy.

Efficient Unstructured Grid Adaptation Methods for Sonic Boom Prediction

NASA Technical Reports Server (NTRS)

Campbell, Richard L.; Carter, Melissa B.; Deere, Karen A.; Waithe, Kenrick A.

2008-01-01

This paper examines the use of two grid adaptation methods to improve the accuracy of the near-to-mid field pressure signature prediction of supersonic aircraft computed using the USM3D unstructured grid flow solver. The first method (ADV) is an interactive adaptation process that uses grid movement rather than enrichment to more accurately resolve the expansion and compression waves. The second method (SSGRID) uses an a priori adaptation approach to stretch and shear the original unstructured grid to align the grid with the pressure waves and reduce the cell count required to achieve an accurate signature prediction at a given distance from the vehicle. Both methods initially create negative volume cells that are repaired in a module in the ADV code. While both approaches provide significant improvements in the near field signature (< 3 body lengths) relative to a baseline grid without increasing the number of grid points, only the SSGRID approach allows the details of the signature to be accurately computed at mid-field distances (3-10 body lengths) for direct use with mid-field-to-ground boom propagation codes.

Three-dimensional computed tomographic volumetry precisely predicts the postoperative pulmonary function.

PubMed

Kobayashi, Keisuke; Saeki, Yusuke; Kitazawa, Shinsuke; Kobayashi, Naohiro; Kikuchi, Shinji; Goto, Yukinobu; Sakai, Mitsuaki; Sato, Yukio

2017-11-01

It is important to accurately predict the patient's postoperative pulmonary function. The aim of this study was to compare the accuracy of predictions of the postoperative residual pulmonary function obtained with three-dimensional computed tomographic (3D-CT) volumetry with that of predictions obtained with the conventional segment-counting method. Fifty-three patients scheduled to undergo lung cancer resection, pulmonary function tests, and computed tomography were enrolled in this study. The postoperative residual pulmonary function was predicted based on the segment-counting and 3D-CT volumetry methods. The predicted postoperative values were compared with the results of postoperative pulmonary function tests. Regarding the linear correlation coefficients between the predicted postoperative values and the measured values, those obtained using the 3D-CT volumetry method tended to be higher than those acquired using the segment-counting method. In addition, the variations between the predicted and measured values were smaller with the 3D-CT volumetry method than with the segment-counting method. These results were more obvious in COPD patients than in non-COPD patients. Our findings suggested that the 3D-CT volumetry was able to predict the residual pulmonary function more accurately than the segment-counting method, especially in patients with COPD. This method might lead to the selection of appropriate candidates for surgery among patients with a marginal pulmonary function.

Rapid prediction of particulate, humus and resistant fractions of soil organic carbon in reforested lands using infrared spectroscopy.

PubMed

Madhavan, Dinesh B; Baldock, Jeff A; Read, Zoe J; Murphy, Simon C; Cunningham, Shaun C; Perring, Michael P; Herrmann, Tim; Lewis, Tom; Cavagnaro, Timothy R; England, Jacqueline R; Paul, Keryn I; Weston, Christopher J; Baker, Thomas G

2017-05-15

Reforestation of agricultural lands with mixed-species environmental plantings can effectively sequester C. While accurate and efficient methods for predicting soil organic C content and composition have recently been developed for soils under agricultural land uses, such methods under forested land uses are currently lacking. This study aimed to develop a method using infrared spectroscopy for accurately predicting total organic C (TOC) and its fractions (particulate, POC; humus, HOC; and resistant, ROC organic C) in soils under environmental plantings. Soils were collected from 117 paired agricultural-reforestation sites across Australia. TOC fractions were determined in a subset of 38 reforested soils using physical fractionation by automated wet-sieving and 13 C nuclear magnetic resonance (NMR) spectroscopy. Mid- and near-infrared spectra (MNIRS, 6000-450 cm -1 ) were acquired from finely-ground soils from environmental plantings and agricultural land. Satisfactory prediction models based on MNIRS and partial least squares regression (PLSR) were developed for TOC and its fractions. Leave-one-out cross-validations of MNIRS-PLSR models indicated accurate predictions (R 2  > 0.90, negligible bias, ratio of performance to deviation > 3) and fraction-specific functional group contributions to beta coefficients in the models. TOC and its fractions were predicted using the cross-validated models and soil spectra for 3109 reforested and agricultural soils. The reliability of predictions determined using k-nearest neighbour score distance indicated that >80% of predictions were within the satisfactory inlier limit. The study demonstrated the utility of infrared spectroscopy (MNIRS-PLSR) to rapidly and economically determine TOC and its fractions and thereby accurately describe the effects of land use change such as reforestation on agricultural soils. Copyright © 2017 Elsevier Ltd. All rights reserved.

Very-short-term wind power prediction by a hybrid model with single- and multi-step approaches

NASA Astrophysics Data System (ADS)

Mohammed, E.; Wang, S.; Yu, J.

2017-05-01

Very-short-term wind power prediction (VSTWPP) has played an essential role for the operation of electric power systems. This paper aims at improving and applying a hybrid method of VSTWPP based on historical data. The hybrid method is combined by multiple linear regressions and least square (MLR&LS), which is intended for reducing prediction errors. The predicted values are obtained through two sub-processes:1) transform the time-series data of actual wind power into the power ratio, and then predict the power ratio;2) use the predicted power ratio to predict the wind power. Besides, the proposed method can include two prediction approaches: single-step prediction (SSP) and multi-step prediction (MSP). WPP is tested comparatively by auto-regressive moving average (ARMA) model from the predicted values and errors. The validity of the proposed hybrid method is confirmed in terms of error analysis by using probability density function (PDF), mean absolute percent error (MAPE) and means square error (MSE). Meanwhile, comparison of the correlation coefficients between the actual values and the predicted values for different prediction times and window has confirmed that MSP approach by using the hybrid model is the most accurate while comparing to SSP approach and ARMA. The MLR&LS is accurate and promising for solving problems in WPP.

Multi-fidelity machine learning models for accurate bandgap predictions of solids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelitymore » quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.« less

Multi-fidelity machine learning models for accurate bandgap predictions of solids

DOE PAGES

Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

2016-12-28

Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelitymore » quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.« less

A Micromechanics-Based Method for Multiscale Fatigue Prediction

NASA Astrophysics Data System (ADS)

Moore, John Allan

An estimated 80% of all structural failures are due to mechanical fatigue, often resulting in catastrophic, dangerous and costly failure events. However, an accurate model to predict fatigue remains an elusive goal. One of the major challenges is that fatigue is intrinsically a multiscale process, which is dependent on a structure's geometric design as well as its material's microscale morphology. The following work begins with a microscale study of fatigue nucleation around non- metallic inclusions. Based on this analysis, a novel multiscale method for fatigue predictions is developed. This method simulates macroscale geometries explicitly while concurrently calculating the simplified response of microscale inclusions. Thus, providing adequate detail on multiple scales for accurate fatigue life predictions. The methods herein provide insight into the multiscale nature of fatigue, while also developing a tool to aid in geometric design and material optimization for fatigue critical devices such as biomedical stents and artificial heart valves.

Simplified methods of predicting aircraft rolling moments due to vortex encounters

DOT National Transportation Integrated Search

1977-05-01

Computational methods suitable for fast and accurate prediction of rolling moments on aircraft : encountering wake vortices are presented. Appropriate modifications to strip theory are developed which account for the effects of finite wingspan. It is...

Measurement versus prediction in the construction of patient-reported outcome questionnaires: can we have our cake and eat it?

PubMed

Smits, Niels; van der Ark, L Andries; Conijn, Judith M

2017-11-02

Two important goals when using questionnaires are (a) measurement: the questionnaire is constructed to assign numerical values that accurately represent the test taker's attribute, and (b) prediction: the questionnaire is constructed to give an accurate forecast of an external criterion. Construction methods aimed at measurement prescribe that items should be reliable. In practice, this leads to questionnaires with high inter-item correlations. By contrast, construction methods aimed at prediction typically prescribe that items have a high correlation with the criterion and low inter-item correlations. The latter approach has often been said to produce a paradox concerning the relation between reliability and validity [1-3], because it is often assumed that good measurement is a prerequisite of good prediction. To answer four questions: (1) Why are measurement-based methods suboptimal for questionnaires that are used for prediction? (2) How should one construct a questionnaire that is used for prediction? (3) Do questionnaire-construction methods that optimize measurement and prediction lead to the selection of different items in the questionnaire? (4) Is it possible to construct a questionnaire that can be used for both measurement and prediction? An empirical data set consisting of scores of 242 respondents on questionnaire items measuring mental health is used to select items by means of two methods: a method that optimizes the predictive value of the scale (i.e., forecast a clinical diagnosis), and a method that optimizes the reliability of the scale. We show that for the two scales different sets of items are selected and that a scale constructed to meet the one goal does not show optimal performance with reference to the other goal. The answers are as follows: (1) Because measurement-based methods tend to maximize inter-item correlations by which predictive validity reduces. (2) Through selecting items that correlate highly with the criterion and lowly with the remaining items. (3) Yes, these methods may lead to different item selections. (4) For a single questionnaire: Yes, but it is problematic because reliability cannot be estimated accurately. For a test battery: Yes, but it is very costly. Implications for the construction of patient-reported outcome questionnaires are discussed.

Large-scale structure prediction by improved contact predictions and model quality assessment.

PubMed

Michel, Mirco; Menéndez Hurtado, David; Uziela, Karolis; Elofsson, Arne

2017-07-15

Accurate contact predictions can be used for predicting the structure of proteins. Until recently these methods were limited to very big protein families, decreasing their utility. However, recent progress by combining direct coupling analysis with machine learning methods has made it possible to predict accurate contact maps for smaller families. To what extent these predictions can be used to produce accurate models of the families is not known. We present the PconsFold2 pipeline that uses contact predictions from PconsC3, the CONFOLD folding algorithm and model quality estimations to predict the structure of a protein. We show that the model quality estimation significantly increases the number of models that reliably can be identified. Finally, we apply PconsFold2 to 6379 Pfam families of unknown structure and find that PconsFold2 can, with an estimated 90% specificity, predict the structure of up to 558 Pfam families of unknown structure. Out of these, 415 have not been reported before. Datasets as well as models of all the 558 Pfam families are available at http://c3.pcons.net/ . All programs used here are freely available. arne@bioinfo.se. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

A hybrid method for accurate star tracking using star sensor and gyros.

PubMed

Lu, Jiazhen; Yang, Lie; Zhang, Hao

2017-10-01

Star tracking is the primary operating mode of star sensors. To improve tracking accuracy and efficiency, a hybrid method using a star sensor and gyroscopes is proposed in this study. In this method, the dynamic conditions of an aircraft are determined first by the estimated angular acceleration. Under low dynamic conditions, the star sensor is used to measure the star vector and the vector difference method is adopted to estimate the current angular velocity. Under high dynamic conditions, the angular velocity is obtained by the calibrated gyros. The star position is predicted based on the estimated angular velocity and calibrated gyros using the star vector measurements. The results of the semi-physical experiment show that this hybrid method is accurate and feasible. In contrast with the star vector difference and gyro-assisted methods, the star position prediction result of the hybrid method is verified to be more accurate in two different cases under the given random noise of the star centroid.

XenoSite: accurately predicting CYP-mediated sites of metabolism with neural networks.

PubMed

Zaretzki, Jed; Matlock, Matthew; Swamidass, S Joshua

2013-12-23

Understanding how xenobiotic molecules are metabolized is important because it influences the safety, efficacy, and dose of medicines and how they can be modified to improve these properties. The cytochrome P450s (CYPs) are proteins responsible for metabolizing 90% of drugs on the market, and many computational methods can predict which atomic sites of a molecule--sites of metabolism (SOMs)--are modified during CYP-mediated metabolism. This study improves on prior methods of predicting CYP-mediated SOMs by using new descriptors and machine learning based on neural networks. The new method, XenoSite, is faster to train and more accurate by as much as 4% or 5% for some isozymes. Furthermore, some "incorrect" predictions made by XenoSite were subsequently validated as correct predictions by revaluation of the source literature. Moreover, XenoSite output is interpretable as a probability, which reflects both the confidence of the model that a particular atom is metabolized and the statistical likelihood that its prediction for that atom is correct.

Quasi-closed phase forward-backward linear prediction analysis of speech for accurate formant detection and estimation.

PubMed

Gowda, Dhananjaya; Airaksinen, Manu; Alku, Paavo

2017-09-01

Recently, a quasi-closed phase (QCP) analysis of speech signals for accurate glottal inverse filtering was proposed. However, the QCP analysis which belongs to the family of temporally weighted linear prediction (WLP) methods uses the conventional forward type of sample prediction. This may not be the best choice especially in computing WLP models with a hard-limiting weighting function. A sample selective minimization of the prediction error in WLP reduces the effective number of samples available within a given window frame. To counter this problem, a modified quasi-closed phase forward-backward (QCP-FB) analysis is proposed, wherein each sample is predicted based on its past as well as future samples thereby utilizing the available number of samples more effectively. Formant detection and estimation experiments on synthetic vowels generated using a physical modeling approach as well as natural speech utterances show that the proposed QCP-FB method yields statistically significant improvements over the conventional linear prediction and QCP methods.

Predicting hepatitis B monthly incidence rates using weighted Markov chains and time series methods.

PubMed

Shahdoust, Maryam; Sadeghifar, Majid; Poorolajal, Jalal; Javanrooh, Niloofar; Amini, Payam

2015-01-01

Hepatitis B (HB) is a major global mortality. Accurately predicting the trend of the disease can provide an appropriate view to make health policy disease prevention. This paper aimed to apply three different to predict monthly incidence rates of HB. This historical cohort study was conducted on the HB incidence data of Hamadan Province, the west of Iran, from 2004 to 2012. Weighted Markov Chain (WMC) method based on Markov chain theory and two time series models including Holt Exponential Smoothing (HES) and SARIMA were applied on the data. The results of different applied methods were compared to correct percentages of predicted incidence rates. The monthly incidence rates were clustered into two clusters as state of Markov chain. The correct predicted percentage of the first and second clusters for WMC, HES and SARIMA methods was (100, 0), (84, 67) and (79, 47) respectively. The overall incidence rate of HBV is estimated to decrease over time. The comparison of results of the three models indicated that in respect to existing seasonality trend and non-stationarity, the HES had the most accurate prediction of the incidence rates.

Toward accurate prediction of pKa values for internal protein residues: the importance of conformational relaxation and desolvation energy.

PubMed

Wallace, Jason A; Wang, Yuhang; Shi, Chuanyin; Pastoor, Kevin J; Nguyen, Bao-Linh; Xia, Kai; Shen, Jana K

2011-12-01

Proton uptake or release controls many important biological processes, such as energy transduction, virus replication, and catalysis. Accurate pK(a) prediction informs about proton pathways, thereby revealing detailed acid-base mechanisms. Physics-based methods in the framework of molecular dynamics simulations not only offer pK(a) predictions but also inform about the physical origins of pK(a) shifts and provide details of ionization-induced conformational relaxation and large-scale transitions. One such method is the recently developed continuous constant pH molecular dynamics (CPHMD) method, which has been shown to be an accurate and robust pK(a) prediction tool for naturally occurring titratable residues. To further examine the accuracy and limitations of CPHMD, we blindly predicted the pK(a) values for 87 titratable residues introduced in various hydrophobic regions of staphylococcal nuclease and variants. The predictions gave a root-mean-square deviation of 1.69 pK units from experiment, and there were only two pK(a)'s with errors greater than 3.5 pK units. Analysis of the conformational fluctuation of titrating side-chains in the context of the errors of calculated pK(a) values indicate that explicit treatment of conformational flexibility and the associated dielectric relaxation gives CPHMD a distinct advantage. Analysis of the sources of errors suggests that more accurate pK(a) predictions can be obtained for the most deeply buried residues by improving the accuracy in calculating desolvation energies. Furthermore, it is found that the generalized Born implicit-solvent model underlying the current CPHMD implementation slightly distorts the local conformational environment such that the inclusion of an explicit-solvent representation may offer improvement of accuracy. Copyright © 2011 Wiley-Liss, Inc.

SCPRED: accurate prediction of protein structural class for sequences of twilight-zone similarity with predicting sequences.

PubMed

Kurgan, Lukasz; Cios, Krzysztof; Chen, Ke

2008-05-01

Protein structure prediction methods provide accurate results when a homologous protein is predicted, while poorer predictions are obtained in the absence of homologous templates. However, some protein chains that share twilight-zone pairwise identity can form similar folds and thus determining structural similarity without the sequence similarity would be desirable for the structure prediction. The folding type of a protein or its domain is defined as the structural class. Current structural class prediction methods that predict the four structural classes defined in SCOP provide up to 63% accuracy for the datasets in which sequence identity of any pair of sequences belongs to the twilight-zone. We propose SCPRED method that improves prediction accuracy for sequences that share twilight-zone pairwise similarity with sequences used for the prediction. SCPRED uses a support vector machine classifier that takes several custom-designed features as its input to predict the structural classes. Based on extensive design that considers over 2300 index-, composition- and physicochemical properties-based features along with features based on the predicted secondary structure and content, the classifier's input includes 8 features based on information extracted from the secondary structure predicted with PSI-PRED and one feature computed from the sequence. Tests performed with datasets of 1673 protein chains, in which any pair of sequences shares twilight-zone similarity, show that SCPRED obtains 80.3% accuracy when predicting the four SCOP-defined structural classes, which is superior when compared with over a dozen recent competing methods that are based on support vector machine, logistic regression, and ensemble of classifiers predictors. The SCPRED can accurately find similar structures for sequences that share low identity with sequence used for the prediction. The high predictive accuracy achieved by SCPRED is attributed to the design of the features, which are capable of separating the structural classes in spite of their low dimensionality. We also demonstrate that the SCPRED's predictions can be successfully used as a post-processing filter to improve performance of modern fold classification methods.

SCPRED: Accurate prediction of protein structural class for sequences of twilight-zone similarity with predicting sequences

PubMed Central

Kurgan, Lukasz; Cios, Krzysztof; Chen, Ke

2008-01-01

Background Protein structure prediction methods provide accurate results when a homologous protein is predicted, while poorer predictions are obtained in the absence of homologous templates. However, some protein chains that share twilight-zone pairwise identity can form similar folds and thus determining structural similarity without the sequence similarity would be desirable for the structure prediction. The folding type of a protein or its domain is defined as the structural class. Current structural class prediction methods that predict the four structural classes defined in SCOP provide up to 63% accuracy for the datasets in which sequence identity of any pair of sequences belongs to the twilight-zone. We propose SCPRED method that improves prediction accuracy for sequences that share twilight-zone pairwise similarity with sequences used for the prediction. Results SCPRED uses a support vector machine classifier that takes several custom-designed features as its input to predict the structural classes. Based on extensive design that considers over 2300 index-, composition- and physicochemical properties-based features along with features based on the predicted secondary structure and content, the classifier's input includes 8 features based on information extracted from the secondary structure predicted with PSI-PRED and one feature computed from the sequence. Tests performed with datasets of 1673 protein chains, in which any pair of sequences shares twilight-zone similarity, show that SCPRED obtains 80.3% accuracy when predicting the four SCOP-defined structural classes, which is superior when compared with over a dozen recent competing methods that are based on support vector machine, logistic regression, and ensemble of classifiers predictors. Conclusion The SCPRED can accurately find similar structures for sequences that share low identity with sequence used for the prediction. The high predictive accuracy achieved by SCPRED is attributed to the design of the features, which are capable of separating the structural classes in spite of their low dimensionality. We also demonstrate that the SCPRED's predictions can be successfully used as a post-processing filter to improve performance of modern fold classification methods. PMID:18452616

A comparison of five methods to predict genomic breeding values of dairy bulls from genome-wide SNP markers

PubMed Central

2009-01-01

Background Genomic selection (GS) uses molecular breeding values (MBV) derived from dense markers across the entire genome for selection of young animals. The accuracy of MBV prediction is important for a successful application of GS. Recently, several methods have been proposed to estimate MBV. Initial simulation studies have shown that these methods can accurately predict MBV. In this study we compared the accuracies and possible bias of five different regression methods in an empirical application in dairy cattle. Methods Genotypes of 7,372 SNP and highly accurate EBV of 1,945 dairy bulls were used to predict MBV for protein percentage (PPT) and a profit index (Australian Selection Index, ASI). Marker effects were estimated by least squares regression (FR-LS), Bayesian regression (Bayes-R), random regression best linear unbiased prediction (RR-BLUP), partial least squares regression (PLSR) and nonparametric support vector regression (SVR) in a training set of 1,239 bulls. Accuracy and bias of MBV prediction were calculated from cross-validation of the training set and tested against a test team of 706 young bulls. Results For both traits, FR-LS using a subset of SNP was significantly less accurate than all other methods which used all SNP. Accuracies obtained by Bayes-R, RR-BLUP, PLSR and SVR were very similar for ASI (0.39-0.45) and for PPT (0.55-0.61). Overall, SVR gave the highest accuracy. All methods resulted in biased MBV predictions for ASI, for PPT only RR-BLUP and SVR predictions were unbiased. A significant decrease in accuracy of prediction of ASI was seen in young test cohorts of bulls compared to the accuracy derived from cross-validation of the training set. This reduction was not apparent for PPT. Combining MBV predictions with pedigree based predictions gave 1.05 - 1.34 times higher accuracies compared to predictions based on pedigree alone. Some methods have largely different computational requirements, with PLSR and RR-BLUP requiring the least computing time. Conclusions The four methods which use information from all SNP namely RR-BLUP, Bayes-R, PLSR and SVR generate similar accuracies of MBV prediction for genomic selection, and their use in the selection of immediate future generations in dairy cattle will be comparable. The use of FR-LS in genomic selection is not recommended. PMID:20043835

Comparison of measured efficiencies of nine turbine designs with efficiencies predicted by two empirical methods

NASA Technical Reports Server (NTRS)

English, Robert E; Cavicchi, Richard H

1951-01-01

Empirical methods of Ainley and Kochendorfer and Nettles were used to predict performances of nine turbine designs. Measured and predicted performances were compared. Appropriate values of blade-loss parameter were determined for the method of Kochendorfer and Nettles. The measured design-point efficiencies were lower than predicted by as much as 0.09 (Ainley and 0.07 (Kochendorfer and Nettles). For the method of Kochendorfer and Nettles, appropriate values of blade-loss parameter ranged from 0.63 to 0.87 and the off-design performance was accurately predicted.

Approximating high-dimensional dynamics by barycentric coordinates with linear programming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirata, Yoshito, E-mail: yoshito@sat.t.u-tokyo.ac.jp; Aihara, Kazuyuki; Suzuki, Hideyuki

The increasing development of novel methods and techniques facilitates the measurement of high-dimensional time series but challenges our ability for accurate modeling and predictions. The use of a general mathematical model requires the inclusion of many parameters, which are difficult to be fitted for relatively short high-dimensional time series observed. Here, we propose a novel method to accurately model a high-dimensional time series. Our method extends the barycentric coordinates to high-dimensional phase space by employing linear programming, and allowing the approximation errors explicitly. The extension helps to produce free-running time-series predictions that preserve typical topological, dynamical, and/or geometric characteristics ofmore » the underlying attractors more accurately than the radial basis function model that is widely used. The method can be broadly applied, from helping to improve weather forecasting, to creating electronic instruments that sound more natural, and to comprehensively understanding complex biological data.« less

Approximating high-dimensional dynamics by barycentric coordinates with linear programming.

PubMed

Hirata, Yoshito; Shiro, Masanori; Takahashi, Nozomu; Aihara, Kazuyuki; Suzuki, Hideyuki; Mas, Paloma

2015-01-01

The increasing development of novel methods and techniques facilitates the measurement of high-dimensional time series but challenges our ability for accurate modeling and predictions. The use of a general mathematical model requires the inclusion of many parameters, which are difficult to be fitted for relatively short high-dimensional time series observed. Here, we propose a novel method to accurately model a high-dimensional time series. Our method extends the barycentric coordinates to high-dimensional phase space by employing linear programming, and allowing the approximation errors explicitly. The extension helps to produce free-running time-series predictions that preserve typical topological, dynamical, and/or geometric characteristics of the underlying attractors more accurately than the radial basis function model that is widely used. The method can be broadly applied, from helping to improve weather forecasting, to creating electronic instruments that sound more natural, and to comprehensively understanding complex biological data.

Impacts of Earth rotation parameters on GNSS ultra-rapid orbit prediction: Derivation and real-time correction

NASA Astrophysics Data System (ADS)

Wang, Qianxin; Hu, Chao; Xu, Tianhe; Chang, Guobin; Hernández Moraleda, Alberto

2017-12-01

Analysis centers (ACs) for global navigation satellite systems (GNSSs) cannot accurately obtain real-time Earth rotation parameters (ERPs). Thus, the prediction of ultra-rapid orbits in the international terrestrial reference system (ITRS) has to utilize the predicted ERPs issued by the International Earth Rotation and Reference Systems Service (IERS) or the International GNSS Service (IGS). In this study, the accuracy of ERPs predicted by IERS and IGS is analyzed. The error of the ERPs predicted for one day can reach 0.15 mas and 0.053 ms in polar motion and UT1-UTC direction, respectively. Then, the impact of ERP errors on ultra-rapid orbit prediction by GNSS is studied. The methods for orbit integration and frame transformation in orbit prediction with introduced ERP errors dominate the accuracy of the predicted orbit. Experimental results show that the transformation from the geocentric celestial references system (GCRS) to ITRS exerts the strongest effect on the accuracy of the predicted ultra-rapid orbit. To obtain the most accurate predicted ultra-rapid orbit, a corresponding real-time orbit correction method is developed. First, orbits without ERP-related errors are predicted on the basis of ITRS observed part of ultra-rapid orbit for use as reference. Then, the corresponding predicted orbit is transformed from GCRS to ITRS to adjust for the predicted ERPs. Finally, the corrected ERPs with error slopes are re-introduced to correct the predicted orbit in ITRS. To validate the proposed method, three experimental schemes are designed: function extrapolation, simulation experiments, and experiments with predicted ultra-rapid orbits and international GNSS Monitoring and Assessment System (iGMAS) products. Experimental results show that using the proposed correction method with IERS products considerably improved the accuracy of ultra-rapid orbit prediction (except the geosynchronous BeiDou orbits). The accuracy of orbit prediction is enhanced by at least 50% (error related to ERP) when a highly accurate observed orbit is used with the correction method. For iGMAS-predicted orbits, the accuracy improvement ranges from 8.5% for the inclined BeiDou orbits to 17.99% for the GPS orbits. This demonstrates that the correction method proposed by this study can optimize the ultra-rapid orbit prediction.

Past, present and prospect of an Artificial Intelligence (AI) based model for sediment transport prediction

NASA Astrophysics Data System (ADS)

Afan, Haitham Abdulmohsin; El-shafie, Ahmed; Mohtar, Wan Hanna Melini Wan; Yaseen, Zaher Mundher

2016-10-01

An accurate model for sediment prediction is a priority for all hydrological researchers. Many conventional methods have shown an inability to achieve an accurate prediction of suspended sediment. These methods are unable to understand the behaviour of sediment transport in rivers due to the complexity, noise, non-stationarity, and dynamism of the sediment pattern. In the past two decades, Artificial Intelligence (AI) and computational approaches have become a remarkable tool for developing an accurate model. These approaches are considered a powerful tool for solving any non-linear model, as they can deal easily with a large number of data and sophisticated models. This paper is a review of all AI approaches that have been applied in sediment modelling. The current research focuses on the development of AI application in sediment transport. In addition, the review identifies major challenges and opportunities for prospective research. Throughout the literature, complementary models superior to classical modelling.

CompaRNA: a server for continuous benchmarking of automated methods for RNA secondary structure prediction

PubMed Central

Puton, Tomasz; Kozlowski, Lukasz P.; Rother, Kristian M.; Bujnicki, Janusz M.

2013-01-01

We present a continuous benchmarking approach for the assessment of RNA secondary structure prediction methods implemented in the CompaRNA web server. As of 3 October 2012, the performance of 28 single-sequence and 13 comparative methods has been evaluated on RNA sequences/structures released weekly by the Protein Data Bank. We also provide a static benchmark generated on RNA 2D structures derived from the RNAstrand database. Benchmarks on both data sets offer insight into the relative performance of RNA secondary structure prediction methods on RNAs of different size and with respect to different types of structure. According to our tests, on the average, the most accurate predictions obtained by a comparative approach are generated by CentroidAlifold, MXScarna, RNAalifold and TurboFold. On the average, the most accurate predictions obtained by single-sequence analyses are generated by CentroidFold, ContextFold and IPknot. The best comparative methods typically outperform the best single-sequence methods if an alignment of homologous RNA sequences is available. This article presents the results of our benchmarks as of 3 October 2012, whereas the rankings presented online are continuously updated. We will gladly include new prediction methods and new measures of accuracy in the new editions of CompaRNA benchmarks. PMID:23435231

Uncertainty propagation for statistical impact prediction of space debris

NASA Astrophysics Data System (ADS)

Hoogendoorn, R.; Mooij, E.; Geul, J.

2018-01-01

Predictions of the impact time and location of space debris in a decaying trajectory are highly influenced by uncertainties. The traditional Monte Carlo (MC) method can be used to perform accurate statistical impact predictions, but requires a large computational effort. A method is investigated that directly propagates a Probability Density Function (PDF) in time, which has the potential to obtain more accurate results with less computational effort. The decaying trajectory of Delta-K rocket stages was used to test the methods using a six degrees-of-freedom state model. The PDF of the state of the body was propagated in time to obtain impact-time distributions. This Direct PDF Propagation (DPP) method results in a multi-dimensional scattered dataset of the PDF of the state, which is highly challenging to process. No accurate results could be obtained, because of the structure of the DPP data and the high dimensionality. Therefore, the DPP method is less suitable for practical uncontrolled entry problems and the traditional MC method remains superior. Additionally, the MC method was used with two improved uncertainty models to obtain impact-time distributions, which were validated using observations of true impacts. For one of the two uncertainty models, statistically more valid impact-time distributions were obtained than in previous research.

A numerical simulation of the NFAC (National Full-scale Aerodynamics Complex) open-return wind tunnel inlet flow

NASA Technical Reports Server (NTRS)

Kaul, U. K.; Ross, J. C.; Jacocks, J. L.

1985-01-01

The flow into an open return wind tunnel inlet was simulated using Euler equations. An explicit predictor-corrector method was employed to solve the system. The calculation is time-accurate and was performed to achieve a steady-state solution. The predictions are in reasonable agreement with the experimental data. Wall pressures are accurately predicted except in a region of recirculating flow. Flow-field surveys agree qualitatively with laser velocimeter measurements. The method can be used in the design process for open return wind tunnels.

An instrument for rapid, accurate, determination of fuel moisture content

Treesearch

Stephen S. Sackett

1980-01-01

Moisture contents of dead and living fuels are key variables in fire behavior. Accurate, real-time fuel moisture data are required for prescribed burning and wildfire behavior predictions. The convection oven method has become the standard for direct fuel moisture content determination. Efforts to quantify fuel moisture through indirect methods have not been...

Ligand Binding Site Detection by Local Structure Alignment and Its Performance Complementarity

PubMed Central

Lee, Hui Sun; Im, Wonpil

2013-01-01

Accurate determination of potential ligand binding sites (BS) is a key step for protein function characterization and structure-based drug design. Despite promising results of template-based BS prediction methods using global structure alignment (GSA), there is a room to improve the performance by properly incorporating local structure alignment (LSA) because BS are local structures and often similar for proteins with dissimilar global folds. We present a template-based ligand BS prediction method using G-LoSA, our LSA tool. A large benchmark set validation shows that G-LoSA predicts drug-like ligands’ positions in single-chain protein targets more precisely than TM-align, a GSA-based method, while the overall success rate of TM-align is better. G-LoSA is particularly efficient for accurate detection of local structures conserved across proteins with diverse global topologies. Recognizing the performance complementarity of G-LoSA to TM-align and a non-template geometry-based method, fpocket, a robust consensus scoring method, CMCS-BSP (Complementary Methods and Consensus Scoring for ligand Binding Site Prediction), is developed and shows improvement on prediction accuracy. The G-LoSA source code is freely available at http://im.bioinformatics.ku.edu/GLoSA. PMID:23957286

All-atom 3D structure prediction of transmembrane β-barrel proteins from sequences.

PubMed

Hayat, Sikander; Sander, Chris; Marks, Debora S; Elofsson, Arne

2015-04-28

Transmembrane β-barrels (TMBs) carry out major functions in substrate transport and protein biogenesis but experimental determination of their 3D structure is challenging. Encouraged by successful de novo 3D structure prediction of globular and α-helical membrane proteins from sequence alignments alone, we developed an approach to predict the 3D structure of TMBs. The approach combines the maximum-entropy evolutionary coupling method for predicting residue contacts (EVfold) with a machine-learning approach (boctopus2) for predicting β-strands in the barrel. In a blinded test for 19 TMB proteins of known structure that have a sufficient number of diverse homologous sequences available, this combined method (EVfold_bb) predicts hydrogen-bonded residue pairs between adjacent β-strands at an accuracy of ∼70%. This accuracy is sufficient for the generation of all-atom 3D models. In the transmembrane barrel region, the average 3D structure accuracy [template-modeling (TM) score] of top-ranked models is 0.54 (ranging from 0.36 to 0.85), with a higher (44%) number of residue pairs in correct strand-strand registration than in earlier methods (18%). Although the nonbarrel regions are predicted less accurately overall, the evolutionary couplings identify some highly constrained loop residues and, for FecA protein, the barrel including the structure of a plug domain can be accurately modeled (TM score = 0.68). Lower prediction accuracy tends to be associated with insufficient sequence information and we therefore expect increasing numbers of β-barrel families to become accessible to accurate 3D structure prediction as the number of available sequences increases.

Measured and predicted rotor performance for the SERI advanced wind turbine blades

NASA Astrophysics Data System (ADS)

Tangler, J.; Smith, B.; Kelley, N.; Jager, D.

1992-02-01

Measured and predicted rotor performance for the Solar Energy Research Institute (SERI) advanced wind turbine blades were compared to assess the accuracy of predictions and to identify the sources of error affecting both predictions and measurements. An awareness of these sources of error contributes to improved prediction and measurement methods that will ultimately benefit future rotor design efforts. Propeller/vane anemometers were found to underestimate the wind speed in turbulent environments such as the San Gorgonio Pass wind farm area. Using sonic or cup anemometers, good agreement was achieved between predicted and measured power output for wind speeds up to 8 m/sec. At higher wind speeds an optimistic predicted power output and the occurrence of peak power at wind speeds lower than measurements resulted from the omission of turbulence and yaw error. In addition, accurate two-dimensional (2-D) airfoil data prior to stall and a post stall airfoil data synthesization method that reflects three-dimensional (3-D) effects were found to be essential for accurate performance prediction.

Improving Prediction Accuracy for WSN Data Reduction by Applying Multivariate Spatio-Temporal Correlation

PubMed Central

Carvalho, Carlos; Gomes, Danielo G.; Agoulmine, Nazim; de Souza, José Neuman

2011-01-01

This paper proposes a method based on multivariate spatial and temporal correlation to improve prediction accuracy in data reduction for Wireless Sensor Networks (WSN). Prediction of data not sent to the sink node is a technique used to save energy in WSNs by reducing the amount of data traffic. However, it may not be very accurate. Simulations were made involving simple linear regression and multiple linear regression functions to assess the performance of the proposed method. The results show a higher correlation between gathered inputs when compared to time, which is an independent variable widely used for prediction and forecasting. Prediction accuracy is lower when simple linear regression is used, whereas multiple linear regression is the most accurate one. In addition to that, our proposal outperforms some current solutions by about 50% in humidity prediction and 21% in light prediction. To the best of our knowledge, we believe that we are probably the first to address prediction based on multivariate correlation for WSN data reduction. PMID:22346626

Remaining Useful Life Prediction for Lithium-Ion Batteries Based on Gaussian Processes Mixture

PubMed Central

Li, Lingling; Wang, Pengchong; Chao, Kuei-Hsiang; Zhou, Yatong; Xie, Yang

2016-01-01

The remaining useful life (RUL) prediction of Lithium-ion batteries is closely related to the capacity degeneration trajectories. Due to the self-charging and the capacity regeneration, the trajectories have the property of multimodality. Traditional prediction models such as the support vector machines (SVM) or the Gaussian Process regression (GPR) cannot accurately characterize this multimodality. This paper proposes a novel RUL prediction method based on the Gaussian Process Mixture (GPM). It can process multimodality by fitting different segments of trajectories with different GPR models separately, such that the tiny differences among these segments can be revealed. The method is demonstrated to be effective for prediction by the excellent predictive result of the experiments on the two commercial and chargeable Type 1850 Lithium-ion batteries, provided by NASA. The performance comparison among the models illustrates that the GPM is more accurate than the SVM and the GPR. In addition, GPM can yield the predictive confidence interval, which makes the prediction more reliable than that of traditional models. PMID:27632176

Self-Adaptive Prediction of Cloud Resource Demands Using Ensemble Model and Subtractive-Fuzzy Clustering Based Fuzzy Neural Network

PubMed Central

Chen, Zhijia; Zhu, Yuanchang; Di, Yanqiang; Feng, Shaochong

2015-01-01

In IaaS (infrastructure as a service) cloud environment, users are provisioned with virtual machines (VMs). To allocate resources for users dynamically and effectively, accurate resource demands predicting is essential. For this purpose, this paper proposes a self-adaptive prediction method using ensemble model and subtractive-fuzzy clustering based fuzzy neural network (ESFCFNN). We analyze the characters of user preferences and demands. Then the architecture of the prediction model is constructed. We adopt some base predictors to compose the ensemble model. Then the structure and learning algorithm of fuzzy neural network is researched. To obtain the number of fuzzy rules and the initial value of the premise and consequent parameters, this paper proposes the fuzzy c-means combined with subtractive clustering algorithm, that is, the subtractive-fuzzy clustering. Finally, we adopt different criteria to evaluate the proposed method. The experiment results show that the method is accurate and effective in predicting the resource demands. PMID:25691896

LocTree2 predicts localization for all domains of life

PubMed Central

Goldberg, Tatyana; Hamp, Tobias; Rost, Burkhard

2012-01-01

Motivation: Subcellular localization is one aspect of protein function. Despite advances in high-throughput imaging, localization maps remain incomplete. Several methods accurately predict localization, but many challenges remain to be tackled. Results: In this study, we introduced a framework to predict localization in life's three domains, including globular and membrane proteins (3 classes for archaea; 6 for bacteria and 18 for eukaryota). The resulting method, LocTree2, works well even for protein fragments. It uses a hierarchical system of support vector machines that imitates the cascading mechanism of cellular sorting. The method reaches high levels of sustained performance (eukaryota: Q18=65%, bacteria: Q6=84%). LocTree2 also accurately distinguishes membrane and non-membrane proteins. In our hands, it compared favorably with top methods when tested on new data. Availability: Online through PredictProtein (predictprotein.org); as standalone version at http://www.rostlab.org/services/loctree2. Contact: localization@rostlab.org Supplementary Information: Supplementary data are available at Bioinformatics online. PMID:22962467

Machine learning approaches for integrating clinical and imaging features in late-life depression classification and response prediction.

PubMed

Patel, Meenal J; Andreescu, Carmen; Price, Julie C; Edelman, Kathryn L; Reynolds, Charles F; Aizenstein, Howard J

2015-10-01

Currently, depression diagnosis relies primarily on behavioral symptoms and signs, and treatment is guided by trial and error instead of evaluating associated underlying brain characteristics. Unlike past studies, we attempted to estimate accurate prediction models for late-life depression diagnosis and treatment response using multiple machine learning methods with inputs of multi-modal imaging and non-imaging whole brain and network-based features. Late-life depression patients (medicated post-recruitment) (n = 33) and older non-depressed individuals (n = 35) were recruited. Their demographics and cognitive ability scores were recorded, and brain characteristics were acquired using multi-modal magnetic resonance imaging pretreatment. Linear and nonlinear learning methods were tested for estimating accurate prediction models. A learning method called alternating decision trees estimated the most accurate prediction models for late-life depression diagnosis (87.27% accuracy) and treatment response (89.47% accuracy). The diagnosis model included measures of age, Mini-mental state examination score, and structural imaging (e.g. whole brain atrophy and global white mater hyperintensity burden). The treatment response model included measures of structural and functional connectivity. Combinations of multi-modal imaging and/or non-imaging measures may help better predict late-life depression diagnosis and treatment response. As a preliminary observation, we speculate that the results may also suggest that different underlying brain characteristics defined by multi-modal imaging measures-rather than region-based differences-are associated with depression versus depression recovery because to our knowledge this is the first depression study to accurately predict both using the same approach. These findings may help better understand late-life depression and identify preliminary steps toward personalized late-life depression treatment. Copyright © 2015 John Wiley & Sons, Ltd.

Examination of a Rotorcraft Noise Prediction Method and Comparison to Flight Test Data

NASA Technical Reports Server (NTRS)

Boyd, D. Douglas, Jr.; Greenwood, Eric; Watts, Michael E.; Lopes, Leonard V.

2017-01-01

With a view that rotorcraft noise should be included in the preliminary design process, a relatively fast noise prediction method is examined in this paper. A comprehensive rotorcraft analysis is combined with a noise prediction method to compute several noise metrics of interest. These predictions are compared to flight test data. Results show that inclusion of only the main rotor noise will produce results that severely underpredict integrated metrics of interest. Inclusion of the tail rotor frequency content is essential for accurately predicting these integrated noise metrics.

Tehran Air Pollutants Prediction Based on Random Forest Feature Selection Method

NASA Astrophysics Data System (ADS)

Shamsoddini, A.; Aboodi, M. R.; Karami, J.

2017-09-01

Air pollution as one of the most serious forms of environmental pollutions poses huge threat to human life. Air pollution leads to environmental instability, and has harmful and undesirable effects on the environment. Modern prediction methods of the pollutant concentration are able to improve decision making and provide appropriate solutions. This study examines the performance of the Random Forest feature selection in combination with multiple-linear regression and Multilayer Perceptron Artificial Neural Networks methods, in order to achieve an efficient model to estimate carbon monoxide and nitrogen dioxide, sulfur dioxide and PM2.5 contents in the air. The results indicated that Artificial Neural Networks fed by the attributes selected by Random Forest feature selection method performed more accurate than other models for the modeling of all pollutants. The estimation accuracy of sulfur dioxide emissions was lower than the other air contaminants whereas the nitrogen dioxide was predicted more accurate than the other pollutants.

Forecasting Construction Cost Index based on visibility graph: A network approach

NASA Astrophysics Data System (ADS)

Zhang, Rong; Ashuri, Baabak; Shyr, Yu; Deng, Yong

2018-03-01

Engineering News-Record (ENR), a professional magazine in the field of global construction engineering, publishes Construction Cost Index (CCI) every month. Cost estimators and contractors assess projects, arrange budgets and prepare bids by forecasting CCI. However, fluctuations and uncertainties of CCI cause irrational estimations now and then. This paper aims at achieving more accurate predictions of CCI based on a network approach in which time series is firstly converted into a visibility graph and future values are forecasted relied on link prediction. According to the experimental results, the proposed method shows satisfactory performance since the error measures are acceptable. Compared with other methods, the proposed method is easier to implement and is able to forecast CCI with less errors. It is convinced that the proposed method is efficient to provide considerably accurate CCI predictions, which will make contributions to the construction engineering by assisting individuals and organizations in reducing costs and making project schedules.

A fast and accurate method to predict 2D and 3D aerodynamic boundary layer flows

NASA Astrophysics Data System (ADS)

Bijleveld, H. A.; Veldman, A. E. P.

2014-12-01

A quasi-simultaneous interaction method is applied to predict 2D and 3D aerodynamic flows. This method is suitable for offshore wind turbine design software as it is a very accurate and computationally reasonably cheap method. This study shows the results for a NACA 0012 airfoil. The two applied solvers converge to the experimental values when the grid is refined. We also show that in separation the eigenvalues remain positive thus avoiding the Goldstein singularity at separation. In 3D we show a flow over a dent in which separation occurs. A rotating flat plat is used to show the applicability of the method for rotating flows. The shown capabilities of the method indicate that the quasi-simultaneous interaction method is suitable for design methods for offshore wind turbine blades.

Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

PubMed

Vikramaditya, Talapunur; Lin, Shiang-Tai

2017-06-05

Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

[Effect of heat transfer in the packages on the stability of thiamine nitrate under uncontrolled temperature conditions].

PubMed

Nakamura, Toru; Yamaji, Takayuki; Takayama, Kozo

2013-01-01

To accurately predict the stability of thiamine nitrate as a model drug in pharmaceutical products under uncontrolled temperature conditions, the average reaction rate constant was determined, taking into account the heat transfer from the atmosphere to the product. The stability tests of thiamine nitrate in the three packages with different heat transfers were performed under non-isothermal conditions. The stability data observed were compared with the predictions based on a newly developed method, showing that the stability was well predicted by the method involving the heat transfer. By contrast, there were some deviations observed from the predicted data, without considering heat transfer in the packages with low heat transfer. The above-mentioned result clearly shows that heat transfer should be considered to ensure accurate prediction of the stability of commercial pharmaceutical products under non-isothermal atmospheres.

Restoration of the Patient-Specific Anatomy of the Proximal and Distal Parts of the Humerus: Statistical Shape Modeling Versus Contralateral Registration Method.

PubMed

Vlachopoulos, Lazaros; Lüthi, Marcel; Carrillo, Fabio; Gerber, Christian; Székely, Gábor; Fürnstahl, Philipp

2018-04-18

In computer-assisted reconstructive surgeries, the contralateral anatomy is established as the best available reconstruction template. However, existing intra-individual bilateral differences or a pathological, contralateral humerus may limit the applicability of the method. The aim of the study was to evaluate whether a statistical shape model (SSM) has the potential to predict accurately the pretraumatic anatomy of the humerus from the posttraumatic condition. Three-dimensional (3D) triangular surface models were extracted from the computed tomographic data of 100 paired cadaveric humeri without a pathological condition. An SSM was constructed, encoding the characteristic shape variations among the individuals. To predict the patient-specific anatomy of the proximal (or distal) part of the humerus with the SSM, we generated segments of the humerus of predefined length excluding the part to predict. The proximal and distal humeral prediction (p-HP and d-HP) errors, defined as the deviation of the predicted (bone) model from the original (bone) model, were evaluated. For comparison with the state-of-the-art technique, i.e., the contralateral registration method, we used the same segments of the humerus to evaluate whether the SSM or the contralateral anatomy yields a more accurate reconstruction template. The p-HP error (mean and standard deviation, 3.8° ± 1.9°) using 85% of the distal end of the humerus to predict the proximal humeral anatomy was significantly smaller (p = 0.001) compared with the contralateral registration method. The difference between the d-HP error (mean, 5.5° ± 2.9°), using 85% of the proximal part of the humerus to predict the distal humeral anatomy, and the contralateral registration method was not significant (p = 0.61). The restoration of the humeral length was not significantly different between the SSM and the contralateral registration method. SSMs accurately predict the patient-specific anatomy of the proximal and distal aspects of the humerus. The prediction errors of the SSM depend on the size of the healthy part of the humerus. The prediction of the patient-specific anatomy of the humerus is of fundamental importance for computer-assisted reconstructive surgeries.

Studying Individual Differences in Predictability with Gamma Regression and Nonlinear Multilevel Models

ERIC Educational Resources Information Center

Culpepper, Steven Andrew

2010-01-01

Statistical prediction remains an important tool for decisions in a variety of disciplines. An equally important issue is identifying factors that contribute to more or less accurate predictions. The time series literature includes well developed methods for studying predictability and volatility over time. This article develops…

Prediction of human pharmacokinetics using physiologically based modeling: a retrospective analysis of 26 clinically tested drugs.

PubMed

De Buck, Stefan S; Sinha, Vikash K; Fenu, Luca A; Nijsen, Marjoleen J; Mackie, Claire E; Gilissen, Ron A H J

2007-10-01

The aim of this study was to evaluate different physiologically based modeling strategies for the prediction of human pharmacokinetics. Plasma profiles after intravenous and oral dosing were simulated for 26 clinically tested drugs. Two mechanism-based predictions of human tissue-to-plasma partitioning (P(tp)) from physicochemical input (method Vd1) were evaluated for their ability to describe human volume of distribution at steady state (V(ss)). This method was compared with a strategy that combined predicted and experimentally determined in vivo rat P(tp) data (method Vd2). Best V(ss) predictions were obtained using method Vd2, providing that rat P(tp) input was corrected for interspecies differences in plasma protein binding (84% within 2-fold). V(ss) predictions from physicochemical input alone were poor (32% within 2-fold). Total body clearance (CL) was predicted as the sum of scaled rat renal clearance and hepatic clearance projected from in vitro metabolism data. Best CL predictions were obtained by disregarding both blood and microsomal or hepatocyte binding (method CL2, 74% within 2-fold), whereas strong bias was seen using both blood and microsomal or hepatocyte binding (method CL1, 53% within 2-fold). The physiologically based pharmacokinetics (PBPK) model, which combined methods Vd2 and CL2 yielded the most accurate predictions of in vivo terminal half-life (69% within 2-fold). The Gastroplus advanced compartmental absorption and transit model was used to construct an absorption-disposition model and provided accurate predictions of area under the plasma concentration-time profile, oral apparent volume of distribution, and maximum plasma concentration after oral dosing, with 74%, 70%, and 65% within 2-fold, respectively. This evaluation demonstrates that PBPK models can lead to reasonable predictions of human pharmacokinetics.

Predicting hospital accounting costs

PubMed Central

Newhouse, Joseph P.; Cretin, Shan; Witsberger, Christina J.

1989-01-01

Two alternative methods to Medicare Cost Reports that provide information about hospital costs more promptly but less accurately are investigated. Both employ utilization data from current-year bills. The first attaches costs to utilization data using cost-charge ratios from the previous year's cost report; the second uses charges from current year's bills. The first method is the more accurate of the two, but even using it, only 40 percent of hospitals had predicted costs within plus or minus 5 percent of actual costs. The feasibility and cost of obtaining cost reports from a small, fast-track sample of hospitals should be investigated. PMID:10313352

Comparison of Predictive Modeling Methods of Aircraft Landing Speed

NASA Technical Reports Server (NTRS)

Diallo, Ousmane H.

2012-01-01

Expected increases in air traffic demand have stimulated the development of air traffic control tools intended to assist the air traffic controller in accurately and precisely spacing aircraft landing at congested airports. Such tools will require an accurate landing-speed prediction to increase throughput while decreasing necessary controller interventions for avoiding separation violations. There are many practical challenges to developing an accurate landing-speed model that has acceptable prediction errors. This paper discusses the development of a near-term implementation, using readily available information, to estimate/model final approach speed from the top of the descent phase of flight to the landing runway. As a first approach, all variables found to contribute directly to the landing-speed prediction model are used to build a multi-regression technique of the response surface equation (RSE). Data obtained from operations of a major airlines for a passenger transport aircraft type to the Dallas/Fort Worth International Airport are used to predict the landing speed. The approach was promising because it decreased the standard deviation of the landing-speed error prediction by at least 18% from the standard deviation of the baseline error, depending on the gust condition at the airport. However, when the number of variables is reduced to the most likely obtainable at other major airports, the RSE model shows little improvement over the existing methods. Consequently, a neural network that relies on a nonlinear regression technique is utilized as an alternative modeling approach. For the reduced number of variables cases, the standard deviation of the neural network models errors represent over 5% reduction compared to the RSE model errors, and at least 10% reduction over the baseline predicted landing-speed error standard deviation. Overall, the constructed models predict the landing-speed more accurately and precisely than the current state-of-the-art.

Strainrange partitioning life predictions of the long time metal properties council creep-fatigue tests

NASA Technical Reports Server (NTRS)

Saltsman, J. F.; Halford, G. R.

1979-01-01

The method of strainrange partitioning is used to predict the cyclic lives of the Metal Properties Council's long time creep-fatigue interspersion tests of several steel alloys. Comparisons are made with predictions based upon the time- and cycle-fraction approach. The method of strainrange partitioning is shown to give consistently more accurate predictions of cyclic life than is given by the time- and cycle-fraction approach.

A Simple Plasma Retinol Isotope Ratio Method for Estimating β-Carotene Relative Bioefficacy in Humans: Validation with the Use of Model-Based Compartmental Analysis.

PubMed

Ford, Jennifer Lynn; Green, Joanne Balmer; Lietz, Georg; Oxley, Anthony; Green, Michael H

2017-09-01

Background: Provitamin A carotenoids are an important source of dietary vitamin A for many populations. Thus, accurate and simple methods for estimating carotenoid bioefficacy are needed to evaluate the vitamin A value of test solutions and plant sources. β-Carotene bioefficacy is often estimated from the ratio of the areas under plasma isotope response curves after subjects ingest labeled β-carotene and a labeled retinyl acetate reference dose [isotope reference method (IRM)], but to our knowledge, the method has not yet been evaluated for accuracy. Objectives: Our objectives were to develop and test a physiologically based compartmental model that includes both absorptive and postabsorptive β-carotene bioconversion and to use the model to evaluate the accuracy of the IRM and a simple plasma retinol isotope ratio [(RIR), labeled β-carotene-derived retinol/labeled reference-dose-derived retinol in one plasma sample] for estimating relative bioefficacy. Methods: We used model-based compartmental analysis (Simulation, Analysis and Modeling software) to develop and apply a model that provided known values for β-carotene bioefficacy. Theoretical data for 10 subjects were generated by the model and used to determine bioefficacy by RIR and IRM; predictions were compared with known values. We also applied RIR and IRM to previously published data. Results: Plasma RIR accurately predicted β-carotene relative bioefficacy at 14 d or later. IRM also accurately predicted bioefficacy by 14 d, except that, when there was substantial postabsorptive bioconversion, IRM underestimated bioefficacy. Based on our model, 1-d predictions of relative bioefficacy include absorptive plus a portion of early postabsorptive conversion. Conclusion: The plasma RIR is a simple tracer method that accurately predicts β-carotene relative bioefficacy based on analysis of one blood sample obtained at ≥14 d after co-ingestion of labeled β-carotene and retinyl acetate. The method also provides information about the contributions of absorptive and postabsorptive conversion to total bioefficacy if an additional sample is taken at 1 d. © 2017 American Society for Nutrition.

Gaussian mixture models as flux prediction method for central receivers

NASA Astrophysics Data System (ADS)

Grobler, Annemarie; Gauché, Paul; Smit, Willie

2016-05-01

Flux prediction methods are crucial to the design and operation of central receiver systems. Current methods such as the circular and elliptical (bivariate) Gaussian prediction methods are often used in field layout design and aiming strategies. For experimental or small central receiver systems, the flux profile of a single heliostat often deviates significantly from the circular and elliptical Gaussian models. Therefore a novel method of flux prediction was developed by incorporating the fitting of Gaussian mixture models onto flux profiles produced by flux measurement or ray tracing. A method was also developed to predict the Gaussian mixture model parameters of a single heliostat for a given time using image processing. Recording the predicted parameters in a database ensures that more accurate predictions are made in a shorter time frame.

A feasibility study for long-path multiple detection using a neural network

NASA Technical Reports Server (NTRS)

Feuerbacher, G. A.; Moebes, T. A.

1994-01-01

Least-squares inverse filters have found widespread use in the deconvolution of seismograms and the removal of multiples. The use of least-squares prediction filters with prediction distances greater than unity leads to the method of predictive deconvolution which can be used for the removal of long path multiples. The predictive technique allows one to control the length of the desired output wavelet by control of the predictive distance, and hence to specify the desired degree of resolution. Events which are periodic within given repetition ranges can be attenuated selectively. The method is thus effective in the suppression of rather complex reverberation patterns. A back propagation(BP) neural network is constructed to perform the detection of first arrivals of the multiples and therefore aid in the more accurate determination of the predictive distance of the multiples. The neural detector is applied to synthetic reflection coefficients and synthetic seismic traces. The processing results show that the neural detector is accurate and should lead to an automated fast method for determining predictive distances across vast amounts of data such as seismic field records. The neural network system used in this study was the NASA Software Technology Branch's NETS system.

The Prediction of the Gas Utilization Ratio Based on TS Fuzzy Neural Network and Particle Swarm Optimization

PubMed Central

Jiang, Haihe; Yin, Yixin; Xiao, Wendong; Zhao, Baoyong

2018-01-01

Gas utilization ratio (GUR) is an important indicator that is used to evaluate the energy consumption of blast furnaces (BFs). Currently, the existing methods cannot predict the GUR accurately. In this paper, we present a novel data-driven model for predicting the GUR. The proposed approach utilized both the TS fuzzy neural network (TS-FNN) and the particle swarm algorithm (PSO) to predict the GUR. The particle swarm algorithm (PSO) is applied to optimize the parameters of the TS-FNN in order to decrease the error caused by the inaccurate initial parameter. This paper also applied the box graph (Box-plot) method to eliminate the abnormal value of the raw data during the data preprocessing. This method can deal with the data which does not obey the normal distribution which is caused by the complex industrial environments. The prediction results demonstrate that the optimization model based on PSO and the TS-FNN approach achieves higher prediction accuracy compared with the TS-FNN model and SVM model and the proposed approach can accurately predict the GUR of the blast furnace, providing an effective way for the on-line blast furnace distribution control. PMID:29461469

The Prediction of the Gas Utilization Ratio based on TS Fuzzy Neural Network and Particle Swarm Optimization.

PubMed

Zhang, Sen; Jiang, Haihe; Yin, Yixin; Xiao, Wendong; Zhao, Baoyong

2018-02-20

Gas utilization ratio (GUR) is an important indicator that is used to evaluate the energy consumption of blast furnaces (BFs). Currently, the existing methods cannot predict the GUR accurately. In this paper, we present a novel data-driven model for predicting the GUR. The proposed approach utilized both the TS fuzzy neural network (TS-FNN) and the particle swarm algorithm (PSO) to predict the GUR. The particle swarm algorithm (PSO) is applied to optimize the parameters of the TS-FNN in order to decrease the error caused by the inaccurate initial parameter. This paper also applied the box graph (Box-plot) method to eliminate the abnormal value of the raw data during the data preprocessing. This method can deal with the data which does not obey the normal distribution which is caused by the complex industrial environments. The prediction results demonstrate that the optimization model based on PSO and the TS-FNN approach achieves higher prediction accuracy compared with the TS-FNN model and SVM model and the proposed approach can accurately predict the GUR of the blast furnace, providing an effective way for the on-line blast furnace distribution control.

Numerical simulation of turbulence flow in a Kaplan turbine -Evaluation on turbine performance prediction accuracy-

NASA Astrophysics Data System (ADS)

Ko, P.; Kurosawa, S.

2014-03-01

The understanding and accurate prediction of the flow behaviour related to cavitation and pressure fluctuation in a Kaplan turbine are important to the design work enhancing the turbine performance including the elongation of the operation life span and the improvement of turbine efficiency. In this paper, high accuracy turbine and cavitation performance prediction method based on entire flow passage for a Kaplan turbine is presented and evaluated. Two-phase flow field is predicted by solving Reynolds-Averaged Navier-Stokes equations expressed by volume of fluid method tracking the free surface and combined with Reynolds Stress model. The growth and collapse of cavitation bubbles are modelled by the modified Rayleigh-Plesset equation. The prediction accuracy is evaluated by comparing with the model test results of Ns 400 Kaplan model turbine. As a result that the experimentally measured data including turbine efficiency, cavitation performance, and pressure fluctuation are accurately predicted. Furthermore, the cavitation occurrence on the runner blade surface and the influence to the hydraulic loss of the flow passage are discussed. Evaluated prediction method for the turbine flow and performance is introduced to facilitate the future design and research works on Kaplan type turbine.

Accurate thermoelastic tensor and acoustic velocities of NaCl

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marcondes, Michel L., E-mail: michel@if.usp.br; Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455; Shukla, Gaurav, E-mail: shukla@physics.umn.edu

Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor bymore » using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.« less

Evaluation of methods for determining hardware projected life

NASA Technical Reports Server (NTRS)

1971-01-01

An investigation of existing methods of predicting hardware life is summarized by reviewing programs having long life requirements, current research efforts on long life problems, and technical papers reporting work on life predicting techniques. The results indicate that there are no accurate quantitative means to predict hardware life for system level hardware. The effectiveness of test programs and the cause of hardware failures is considered.

Happy but overconfident: positive affect leads to inaccurate metacomprehension.

PubMed

Prinz, Anja; Bergmann, Viktoria; Wittwer, Jörg

2018-05-14

When learning from text, it is important that learners not only comprehend the information provided but also accurately monitor and judge their comprehension, which is known as metacomprehension accuracy. To investigate the role of a learner's affective state for text comprehension and metacomprehension accuracy, we conducted an experiment with N = 103 university students in whom we induced positive, negative, or neutral affect. Positive affect resulted in poorer text comprehension than neutral affect. Positive affect also led to overconfident predictions, whereas negative and neutral affect were both associated with quite accurate predictions. Independent of affect, postdictions were rather underconfident. The results suggest that positive affect bears processing disadvantages for achieving deep comprehension and adequate prediction accuracy. Given that postdictions were more accurate, practice tests might represent an effective instructional method to help learners in a positive affective state to accurately judge their text comprehension.

A hybrid intelligent method for three-dimensional short-term prediction of dissolved oxygen content in aquaculture.

PubMed

Chen, Yingyi; Yu, Huihui; Cheng, Yanjun; Cheng, Qianqian; Li, Daoliang

2018-01-01

A precise predictive model is important for obtaining a clear understanding of the changes in dissolved oxygen content in crab ponds. Highly accurate interval forecasting of dissolved oxygen content is fundamental to reduce risk, and three-dimensional prediction can provide more accurate results and overall guidance. In this study, a hybrid three-dimensional (3D) dissolved oxygen content prediction model based on a radial basis function (RBF) neural network, K-means and subtractive clustering was developed and named the subtractive clustering (SC)-K-means-RBF model. In this modeling process, K-means and subtractive clustering methods were employed to enhance the hyperparameters required in the RBF neural network model. The comparison of the predicted results of different traditional models validated the effectiveness and accuracy of the proposed hybrid SC-K-means-RBF model for three-dimensional prediction of dissolved oxygen content. Consequently, the proposed model can effectively display the three-dimensional distribution of dissolved oxygen content and serve as a guide for feeding and future studies.

Multicenter Comparison of Machine Learning Methods and Conventional Regression for Predicting Clinical Deterioration on the Wards.

PubMed

Churpek, Matthew M; Yuen, Trevor C; Winslow, Christopher; Meltzer, David O; Kattan, Michael W; Edelson, Dana P

2016-02-01

Machine learning methods are flexible prediction algorithms that may be more accurate than conventional regression. We compared the accuracy of different techniques for detecting clinical deterioration on the wards in a large, multicenter database. Observational cohort study. Five hospitals, from November 2008 until January 2013. Hospitalized ward patients None Demographic variables, laboratory values, and vital signs were utilized in a discrete-time survival analysis framework to predict the combined outcome of cardiac arrest, intensive care unit transfer, or death. Two logistic regression models (one using linear predictor terms and a second utilizing restricted cubic splines) were compared to several different machine learning methods. The models were derived in the first 60% of the data by date and then validated in the next 40%. For model derivation, each event time window was matched to a non-event window. All models were compared to each other and to the Modified Early Warning score, a commonly cited early warning score, using the area under the receiver operating characteristic curve (AUC). A total of 269,999 patients were admitted, and 424 cardiac arrests, 13,188 intensive care unit transfers, and 2,840 deaths occurred in the study. In the validation dataset, the random forest model was the most accurate model (AUC, 0.80 [95% CI, 0.80-0.80]). The logistic regression model with spline predictors was more accurate than the model utilizing linear predictors (AUC, 0.77 vs 0.74; p < 0.01), and all models were more accurate than the MEWS (AUC, 0.70 [95% CI, 0.70-0.70]). In this multicenter study, we found that several machine learning methods more accurately predicted clinical deterioration than logistic regression. Use of detection algorithms derived from these techniques may result in improved identification of critically ill patients on the wards.

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nozirov, Farhod, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com; Stachów, Michał, E-mail: michal.stachow@gmail.com; Kupka, Teobald, E-mail: teobaldk@gmail.com, E-mail: farhod.nozirov@gmail.com

2014-04-14

A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd)more » with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)« less

Determination of main components and anaerobic rumen digestibility of aquatic plants in vitro using near-infrared-reflectance spectroscopy.

PubMed

Yue, Zheng-Bo; Zhang, Meng-Lin; Sheng, Guo-Ping; Liu, Rong-Hua; Long, Ying; Xiang, Bing-Ren; Wang, Jin; Yu, Han-Qing

2010-04-01

A near-infrared-reflectance (NIR) spectroscopy-based method is established to determine the main components of aquatic plants as well as their anaerobic rumen biodegradability. The developed method is more rapid and accurate compared to the conventional chemical analysis and biodegradability tests. Moisture, volatile solid, Klason lignin and ash in entire aquatic plants could be accurately predicted using this method with coefficient of determination (r(2)) values of 0.952, 0.916, 0.939 and 0.950, respectively. In addition, the anaerobic rumen biodegradability of aquatic plants, represented as biogas and methane yields, could also be predicted well. The algorithm of continuous wavelet transform for the NIR spectral data pretreatment is able to greatly enhance the robustness and predictive ability of the NIR spectral analysis. These results indicate that NIR spectroscopy could be used to predict the main components of aquatic plants and their anaerobic biodegradability. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

Heart rate during basketball game play and volleyball drills accurately predicts oxygen uptake and energy expenditure.

PubMed

Scribbans, T D; Berg, K; Narazaki, K; Janssen, I; Gurd, B J

2015-09-01

There is currently little information regarding the ability of metabolic prediction equations to accurately predict oxygen uptake and exercise intensity from heart rate (HR) during intermittent sport. The purpose of the present study was to develop and, cross-validate equations appropriate for accurately predicting oxygen cost (VO2) and energy expenditure from HR during intermittent sport participation. Eleven healthy adult males (19.9±1.1yrs) were recruited to establish the relationship between %VO2peak and %HRmax during low-intensity steady state endurance (END), moderate-intensity interval (MOD) and high intensity-interval exercise (HI), as performed on a cycle ergometer. Three equations (END, MOD, and HI) for predicting %VO2peak based on %HRmax were developed. HR and VO2 were directly measured during basketball games (6 male, 20.8±1.0 yrs; 6 female, 20.0±1.3yrs) and volleyball drills (12 female; 20.8±1.0yrs). Comparisons were made between measured and predicted VO2 and energy expenditure using the 3 equations developed and 2 previously published equations. The END and MOD equations accurately predicted VO2 and energy expenditure, while the HI equation underestimated, and the previously published equations systematically overestimated VO2 and energy expenditure. Intermittent sport VO2 and energy expenditure can be accurately predicted from heart rate data using either the END (%VO2peak=%HRmax x 1.008-17.17) or MOD (%VO2peak=%HRmax x 1.2-32) equations. These 2 simple equations provide an accessible and cost-effective method for accurate estimation of exercise intensity and energy expenditure during intermittent sport.

Prediction of noise field of a propfan at angle of attack

NASA Technical Reports Server (NTRS)

Envia, Edmane

1991-01-01

A method for predicting the noise field of a propfan operating at an angle of attack to the oncoming flow is presented. The method takes advantage of the high-blade-count of the advanced propeller designs to provide an accurate and efficient formula for predicting their noise field. The formula, which is written in terms of the Airy function and its derivative, provides a very attractive alternative to the use of numerical integration. A preliminary comparison shows rather favorable agreement between the predictions from the present method and the experimental data.

Type- and Subtype-Specific Influenza Forecast.

PubMed

Kandula, Sasikiran; Yang, Wan; Shaman, Jeffrey

2017-03-01

Prediction of the growth and decline of infectious disease incidence has advanced considerably in recent years. As these forecasts improve, their public health utility should increase, particularly as interventions are developed that make explicit use of forecast information. It is the task of the research community to increase the content and improve the accuracy of these infectious disease predictions. Presently, operational real-time forecasts of total influenza incidence are produced at the municipal and state level in the United States. These forecasts are generated using ensemble simulations depicting local influenza transmission dynamics, which have been optimized prior to forecast with observations of influenza incidence and data assimilation methods. Here, we explore whether forecasts targeted to predict influenza by type and subtype during 2003-2015 in the United States were more or less accurate than forecasts targeted to predict total influenza incidence. We found that forecasts separated by type/subtype generally produced more accurate predictions and, when summed, produced more accurate predictions of total influenza incidence. These findings indicate that monitoring influenza by type and subtype not only provides more detailed observational content but supports more accurate forecasting. More accurate forecasting can help officials better respond to and plan for current and future influenza activity. © The Author 2017. Published by Oxford University Press on behalf of the Johns Hopkins Bloomberg School of Public Health. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Elucidating dynamic metabolic physiology through network integration of quantitative time-course metabolomics

DOE PAGES

Bordbar, Aarash; Yurkovich, James T.; Paglia, Giuseppe; ...

2017-04-07

In this study, the increasing availability of metabolomics data necessitates novel methods for deeper data analysis and interpretation. We present a flux balance analysis method that allows for the computation of dynamic intracellular metabolic changes at the cellular scale through integration of time-course absolute quantitative metabolomics. This approach, termed “unsteady-state flux balance analysis” (uFBA), is applied to four cellular systems: three dynamic and one steady-state as a negative control. uFBA and FBA predictions are contrasted, and uFBA is found to be more accurate in predicting dynamic metabolic flux states for red blood cells, platelets, and Saccharomyces cerevisiae. Notably, only uFBAmore » predicts that stored red blood cells metabolize TCA intermediates to regenerate important cofactors, such as ATP, NADH, and NADPH. These pathway usage predictions were subsequently validated through 13C isotopic labeling and metabolic flux analysis in stored red blood cells. Utilizing time-course metabolomics data, uFBA provides an accurate method to predict metabolic physiology at the cellular scale for dynamic systems.« less

Elucidating dynamic metabolic physiology through network integration of quantitative time-course metabolomics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bordbar, Aarash; Yurkovich, James T.; Paglia, Giuseppe

In this study, the increasing availability of metabolomics data necessitates novel methods for deeper data analysis and interpretation. We present a flux balance analysis method that allows for the computation of dynamic intracellular metabolic changes at the cellular scale through integration of time-course absolute quantitative metabolomics. This approach, termed “unsteady-state flux balance analysis” (uFBA), is applied to four cellular systems: three dynamic and one steady-state as a negative control. uFBA and FBA predictions are contrasted, and uFBA is found to be more accurate in predicting dynamic metabolic flux states for red blood cells, platelets, and Saccharomyces cerevisiae. Notably, only uFBAmore » predicts that stored red blood cells metabolize TCA intermediates to regenerate important cofactors, such as ATP, NADH, and NADPH. These pathway usage predictions were subsequently validated through 13C isotopic labeling and metabolic flux analysis in stored red blood cells. Utilizing time-course metabolomics data, uFBA provides an accurate method to predict metabolic physiology at the cellular scale for dynamic systems.« less

Output-Adaptive Tetrahedral Cut-Cell Validation for Sonic Boom Prediction

NASA Technical Reports Server (NTRS)

Park, Michael A.; Darmofal, David L.

2008-01-01

A cut-cell approach to Computational Fluid Dynamics (CFD) that utilizes the median dual of a tetrahedral background grid is described. The discrete adjoint is also calculated, which permits adaptation based on improving the calculation of a specified output (off-body pressure signature) in supersonic inviscid flow. These predicted signatures are compared to wind tunnel measurements on and off the configuration centerline 10 body lengths below the model to validate the method for sonic boom prediction. Accurate mid-field sonic boom pressure signatures are calculated with the Euler equations without the use of hybrid grid or signature propagation methods. Highly-refined, shock-aligned anisotropic grids were produced by this method from coarse isotropic grids created without prior knowledge of shock locations. A heuristic reconstruction limiter provided stable flow and adjoint solution schemes while producing similar signatures to Barth-Jespersen and Venkatakrishnan limiters. The use of cut-cells with an output-based adaptive scheme completely automated this accurate prediction capability after a triangular mesh is generated for the cut surface. This automation drastically reduces the manual intervention required by existing methods.

Engineering prediction of turbulent skin friction and heat transfer in high-speed flow

NASA Technical Reports Server (NTRS)

Cary, A. M., Jr.; Bertram, M. H.

1974-01-01

A large collection of experimental turbulent-skin-friction and heat-transfer data for flat plates and cones was used to determine the most accurate of six of the most popular engineering-prediction methods; the data represent a Mach number range from 4 to 13 and ratio of wall to total temperature ranging from 0.1 to 0.7. The Spalding and Chi method incorporating virtual-origin concepts was found to be the best prediction method for Mach numbers less than 10; the limited experimental data for Mach numbers greater than 10 were not well predicted by any of the engineering methods except the Coles method.

Can the electronegativity equalization method predict spectroscopic properties?

PubMed

Verstraelen, T; Bultinck, P

2015-02-05

The electronegativity equalization method is classically used as a method allowing the fast generation of atomic charges using a set of calibrated parameters and provided knowledge of the molecular structure. Recently, it has started being used for the calculation of other reactivity descriptors and for the development of polarizable and reactive force fields. For such applications, it is of interest to know whether the method, through the inclusion of the molecular geometry in the Taylor expansion of the energy, would also allow sufficiently accurate predictions of spectroscopic data. In this work, relevant quantities for IR spectroscopy are considered, namely the dipole derivatives and the Cartesian Hessian. Despite careful calibration of parameters for this specific task, it is shown that the current models yield insufficiently accurate results. Copyright © 2013 Elsevier B.V. All rights reserved.

Correlation of electron and proton irradiation-induced damage in InP solar cells

NASA Technical Reports Server (NTRS)

Walters, Robert J.; Summers, Geoffrey P.; Messenger, Scott R.; Burke, Edward A.

1995-01-01

When determining the best solar cell technology for a particular space flight mission, accurate prediction of solar cell performance in a space radiation environment is essential. The current methodology used to make such predictions requires extensive experimental data measured under both electron and proton irradiation. Due to the rising cost of accelerators and irradiation facilities, such extensive data sets are expensive to obtain. Moreover, with the rapid development of novel cell designs, the necessary data are often not available. Therefore, a method for predicting cell degradation based on limited data is needed. Such a method has been developed at the Naval Research Laboratory based on damage correlation using 'displacement damage dose' which is the product of the non-ionizing energy loss (NIEL) and the particle fluence. Displacement damage dose is a direct analog of the ionization dose used to correlate the effects of ionizing radiations. In this method, the performance of a solar cell in a complex radiation environment can be predicted from data on a single proton energy and two electron energies, or one proton energy, one electron energy, and Co(exp 60) gammas. This method has been used to accurately predict the extensive data set measured by Anspaugh on GaAs/Ge solar cells under a wide range of electron and proton energies. In this paper, the method is applied to InP solar cells using data measured under 1 MeV electron and 3 MeV proton irradiations, and the calculations are shown to agree well with the measured data. In addition to providing accurate damage predictions, this method also provides a basis for quantitative comparisons of the performance of different cell technologies. The performance of the present InP cells is compared to that published for GaAs/Ge cells. The results show InP to be inherently more resistant to displacement energy deposition than GaAs/Ge.

Improving the Accuracy of Predicting Maximal Oxygen Consumption (VO2pk)

NASA Technical Reports Server (NTRS)

Downs, Meghan E.; Lee, Stuart M. C.; Ploutz-Snyder, Lori; Feiveson, Alan

2016-01-01

Maximal oxygen (VO2pk) is the maximum amount of oxygen that the body can use during intense exercise and is used for benchmarking endurance exercise capacity. The most accurate method to determineVO2pk requires continuous measurements of ventilation and gas exchange during an exercise test to maximal effort, which necessitates expensive equipment, a trained staff, and time to set-up the equipment. For astronauts, accurate VO2pk measures are important to assess mission critical task performance capabilities and to prescribe exercise intensities to optimize performance. Currently, astronauts perform submaximal exercise tests during flight to predict VO2pk; however, while submaximal VO2pk prediction equations provide reliable estimates of mean VO2pk for populations, they can be unacceptably inaccurate for a given individual. The error in current predictions and logistical limitations of measuring VO2pk, particularly during spaceflight, highlights the need for improved estimation methods.

Predictive Analytical Model for Isolator Shock-Train Location in a Mach 2.2 Direct-Connect Supersonic Combustion Tunnel

NASA Astrophysics Data System (ADS)

Lingren, Joe; Vanstone, Leon; Hashemi, Kelley; Gogineni, Sivaram; Donbar, Jeffrey; Akella, Maruthi; Clemens, Noel

2016-11-01

This study develops an analytical model for predicting the leading shock of a shock-train in the constant area isolator section in a Mach 2.2 direct-connect scramjet simulation tunnel. The effective geometry of the isolator is assumed to be a weakly converging duct owing to boundary-layer growth. For some given pressure rise across the isolator, quasi-1D equations relating to isentropic or normal shock flows can be used to predict the normal shock location in the isolator. The surface pressure distribution through the isolator was measured during experiments and both the actual and predicted locations can be calculated. Three methods of finding the shock-train location are examined, one based on the measured pressure rise, one using a non-physics-based control model, and one using the physics-based analytical model. It is shown that the analytical model performs better than the non-physics-based model in all cases. The analytic model is less accurate than the pressure threshold method but requires significantly less information to compute. In contrast to other methods for predicting shock-train location, this method is relatively accurate and requires as little as a single pressure measurement. This makes this method potentially useful for unstart control applications.

Discussion of comparison study of hydraulic fracturing models -- Test case: GRI Staged Field Experiment No. 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cleary, M.P.

This paper provides comments to a companion journal paper on predictive modeling of hydraulic fracturing patterns (N.R. Warpinski et. al., 1994). The former paper was designed to compare various modeling methods to demonstrate the most accurate methods under various geologic constraints. The comments of this paper are centered around potential deficiencies in the former authors paper which include: limited actual comparisons offered between models, the issues of matching predictive data with that from related field operations was lacking or undocumented, and the relevance/impact of accurate modeling on the overall hydraulic fracturing cost and production.

Bayesian averaging over Decision Tree models for trauma severity scoring.

PubMed

Schetinin, V; Jakaite, L; Krzanowski, W

2018-01-01

Health care practitioners analyse possible risks of misleading decisions and need to estimate and quantify uncertainty in predictions. We have examined the "gold" standard of screening a patient's conditions for predicting survival probability, based on logistic regression modelling, which is used in trauma care for clinical purposes and quality audit. This methodology is based on theoretical assumptions about data and uncertainties. Models induced within such an approach have exposed a number of problems, providing unexplained fluctuation of predicted survival and low accuracy of estimating uncertainty intervals within which predictions are made. Bayesian method, which in theory is capable of providing accurate predictions and uncertainty estimates, has been adopted in our study using Decision Tree models. Our approach has been tested on a large set of patients registered in the US National Trauma Data Bank and has outperformed the standard method in terms of prediction accuracy, thereby providing practitioners with accurate estimates of the predictive posterior densities of interest that are required for making risk-aware decisions. Copyright © 2017 Elsevier B.V. All rights reserved.

Improved Modeling of Finite-Rate Turbulent Combustion Processes in Research Combustors

NASA Technical Reports Server (NTRS)

VanOverbeke, Thomas J.

1998-01-01

The objective of this thesis is to further develop and test a stochastic model of turbulent combustion in recirculating flows. There is a requirement to increase the accuracy of multi-dimensional combustion predictions. As turbulence affects reaction rates, this interaction must be more accurately evaluated. In this work a more physically correct way of handling the interaction of turbulence on combustion is further developed and tested. As turbulence involves randomness, stochastic modeling is used. Averaged values such as temperature and species concentration are found by integrating the probability density function (pdf) over the range of the scalar. The model in this work does not assume the pdf type, but solves for the evolution of the pdf using the Monte Carlo solution technique. The model is further developed by including a more robust reaction solver, by using accurate thermodynamics and by more accurate transport elements. The stochastic method is used with Semi-Implicit Method for Pressure-Linked Equations. The SIMPLE method is used to solve for velocity, pressure, turbulent kinetic energy and dissipation. The pdf solver solves for temperature and species concentration. Thus, the method is partially familiar to combustor engineers. The method is compared to benchmark experimental data and baseline calculations. The baseline method was tested on isothermal flows, evaporating sprays and combusting sprays. Pdf and baseline predictions were performed for three diffusion flames and one premixed flame. The pdf method predicted lower combustion rates than the baseline method in agreement with the data, except for the premixed flame. The baseline and stochastic predictions bounded the experimental data for the premixed flame. The use of a continuous mixing model or relax to mean mixing model had little effect on the prediction of average temperature. Two grids were used in a hydrogen diffusion flame simulation. Grid density did not effect the predictions except for peak temperature and tangential velocity. The hybrid pdf method did take longer and required more memory, but has a theoretical basis to extend to many reaction steps which cannot be said of current turbulent combustion models.

An Economical Semi-Analytical Orbit Theory for Retarded Satellite Motion About an Oblate Planet

NASA Technical Reports Server (NTRS)

Gordon, R. A.

1980-01-01

Brouwer and Brouwer-Lyddanes' use of the Von Zeipel-Delaunay method is employed to develop an efficient analytical orbit theory suitable for microcomputers. A succinctly simple pseudo-phenomenologically conceptualized algorithm is introduced which accurately and economically synthesizes modeling of drag effects. The method epitomizes and manifests effortless efficient computer mechanization. Simulated trajectory data is employed to illustrate the theory's ability to accurately accommodate oblateness and drag effects for microcomputer ground based or onboard predicted orbital representation. Real tracking data is used to demonstrate that the theory's orbit determination and orbit prediction capabilities are favorably adaptable to and are comparable with results obtained utilizing complex definitive Cowell method solutions on satellites experiencing significant drag effects.

High performance computation of residual stress and distortion in laser welded 301L stainless sheets

DOE PAGES

Huang, Hui; Tsutsumi, Seiichiro; Wang, Jiandong; ...

2017-07-11

Transient thermo-mechanical simulation of stainless plate laser welding process was performed by a highly efficient and accurate approach-hybrid iterative substructure and adaptive mesh method. Especially, residual stress prediction was enhanced by considering various heat effects in the numerical model. The influence of laser welding heat input on residual stress and welding distortion of stainless thin sheets were investigated by experiment and simulation. X-ray diffraction (XRD) and contour method were used to measure the surficial and internal residual stress respectively. Effect of strain hardening, annealing and melting on residual stress prediction was clarified through a parametric study. It was shown thatmore » these heat effects must be taken into account for accurate prediction of residual stresses in laser welded stainless sheets. Reasonable agreement among residual stresses by numerical method, XRD and contour method was obtained. Buckling type welding distortion was also well reproduced by the developed thermo-mechanical FEM.« less

The prediction of pressure distributions on an arrow-wing configuration including the effect of camber, twist, and a wing fin

NASA Technical Reports Server (NTRS)

Bobbitt, P. J.; Manro, M. E.; Kulfan, R. M.

1980-01-01

Wind tunnel tests of an arrow wing body configuration consisting of flat, twisted, and cambered twisted wings were conducted at Mach numbers from 0.40 to 2.50 to provide an experimental data base for comparison with theoretical methods. A variety of leading and trailing edge control surface deflections were included in these tests, and in addition, the cambered twisted wing was tested with an outboard vertical fin to determine its effect on wing and control surface loads. Theory experiment comparisons show that current state of the art linear and nonlinear attached flow methods were adequate at small angles of attack typical of cruise conditions. The incremental effects of outboard fin, wing twist, and wing camber are most accurately predicted by the advanced panel method PANAIR. Results of the advanced panel separated flow method, obtained with an early version of the program, show promise that accurate detailed pressure predictions may soon be possible for an aeroelasticity deformed wing at high angles of attack.

High performance computation of residual stress and distortion in laser welded 301L stainless sheets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Hui; Tsutsumi, Seiichiro; Wang, Jiandong

Transient thermo-mechanical simulation of stainless plate laser welding process was performed by a highly efficient and accurate approach-hybrid iterative substructure and adaptive mesh method. Especially, residual stress prediction was enhanced by considering various heat effects in the numerical model. The influence of laser welding heat input on residual stress and welding distortion of stainless thin sheets were investigated by experiment and simulation. X-ray diffraction (XRD) and contour method were used to measure the surficial and internal residual stress respectively. Effect of strain hardening, annealing and melting on residual stress prediction was clarified through a parametric study. It was shown thatmore » these heat effects must be taken into account for accurate prediction of residual stresses in laser welded stainless sheets. Reasonable agreement among residual stresses by numerical method, XRD and contour method was obtained. Buckling type welding distortion was also well reproduced by the developed thermo-mechanical FEM.« less

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding.

PubMed

Mortazavi, Majid; Brandenburg, Jan Gerit; Maurer, Reinhard J; Tkatchenko, Alexandre

2018-01-18

Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semiempirical electronic structure methods are computationally more efficient than their ab initio counterparts, allowing structure sampling with significant speedups. We combine the Tkatchenko-Scheffler van der Waals method (TS) and the many-body dispersion method (MBD) with third-order density functional tight-binding (DFTB3) via a charge population-based method. We find an overall good performance for the X23 benchmark database of molecular crystals, despite an underestimation of crystal volume that can be traced to the DFTB parametrization. We achieve accurate lattice energy predictions with DFT+MBD energetics on top of vdW-inclusive DFTB3 structures, resulting in a speedup of up to 3000 times compared with a full DFT treatment. This suggests that vdW-inclusive DFTB3 can serve as a viable structural prescreening tool in crystal structure prediction.

Prediction of retention times in comprehensive two-dimensional gas chromatography using thermodynamic models.

PubMed

McGinitie, Teague M; Harynuk, James J

2012-09-14

A method was developed to accurately predict both the primary and secondary retention times for a series of alkanes, ketones and alcohols in a flow-modulated GC×GC system. This was accomplished through the use of a three-parameter thermodynamic model where ΔH, ΔS, and ΔC(p) for an analyte's interaction with the stationary phases in both dimensions are known. Coupling this thermodynamic model with a time summation calculation it was possible to accurately predict both (1)t(r) and (2)t(r) for all analytes. The model was able to predict retention times regardless of the temperature ramp used, with an average error of only 0.64% for (1)t(r) and an average error of only 2.22% for (2)t(r). The model shows promise for the accurate prediction of retention times in GC×GC for a wide range of compounds and is able to utilize data collected from 1D experiments. Copyright © 2012 Elsevier B.V. All rights reserved.

Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

DOE PAGES

Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; ...

2015-06-04

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstratemore » prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.« less

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

PubMed Central

2015-01-01

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. In addition, the same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies. PMID:26113956

Accurate Binding Free Energy Predictions in Fragment Optimization.

PubMed

Steinbrecher, Thomas B; Dahlgren, Markus; Cappel, Daniel; Lin, Teng; Wang, Lingle; Krilov, Goran; Abel, Robert; Friesner, Richard; Sherman, Woody

2015-11-23

Predicting protein-ligand binding free energies is a central aim of computational structure-based drug design (SBDD)--improved accuracy in binding free energy predictions could significantly reduce costs and accelerate project timelines in lead discovery and optimization. The recent development and validation of advanced free energy calculation methods represents a major step toward this goal. Accurately predicting the relative binding free energy changes of modifications to ligands is especially valuable in the field of fragment-based drug design, since fragment screens tend to deliver initial hits of low binding affinity that require multiple rounds of synthesis to gain the requisite potency for a project. In this study, we show that a free energy perturbation protocol, FEP+, which was previously validated on drug-like lead compounds, is suitable for the calculation of relative binding strengths of fragment-sized compounds as well. We study several pharmaceutically relevant targets with a total of more than 90 fragments and find that the FEP+ methodology, which uses explicit solvent molecular dynamics and physics-based scoring with no parameters adjusted, can accurately predict relative fragment binding affinities. The calculations afford R(2)-values on average greater than 0.5 compared to experimental data and RMS errors of ca. 1.1 kcal/mol overall, demonstrating significant improvements over the docking and MM-GBSA methods tested in this work and indicating that FEP+ has the requisite predictive power to impact fragment-based affinity optimization projects.

Just-in-Time Correntropy Soft Sensor with Noisy Data for Industrial Silicon Content Prediction.

PubMed

Chen, Kun; Liang, Yu; Gao, Zengliang; Liu, Yi

2017-08-08

Development of accurate data-driven quality prediction models for industrial blast furnaces encounters several challenges mainly because the collected data are nonlinear, non-Gaussian, and uneven distributed. A just-in-time correntropy-based local soft sensing approach is presented to predict the silicon content in this work. Without cumbersome efforts for outlier detection, a correntropy support vector regression (CSVR) modeling framework is proposed to deal with the soft sensor development and outlier detection simultaneously. Moreover, with a continuous updating database and a clustering strategy, a just-in-time CSVR (JCSVR) method is developed. Consequently, more accurate prediction and efficient implementations of JCSVR can be achieved. Better prediction performance of JCSVR is validated on the online silicon content prediction, compared with traditional soft sensors.

Just-in-Time Correntropy Soft Sensor with Noisy Data for Industrial Silicon Content Prediction

PubMed Central

Chen, Kun; Liang, Yu; Gao, Zengliang; Liu, Yi

2017-01-01

Development of accurate data-driven quality prediction models for industrial blast furnaces encounters several challenges mainly because the collected data are nonlinear, non-Gaussian, and uneven distributed. A just-in-time correntropy-based local soft sensing approach is presented to predict the silicon content in this work. Without cumbersome efforts for outlier detection, a correntropy support vector regression (CSVR) modeling framework is proposed to deal with the soft sensor development and outlier detection simultaneously. Moreover, with a continuous updating database and a clustering strategy, a just-in-time CSVR (JCSVR) method is developed. Consequently, more accurate prediction and efficient implementations of JCSVR can be achieved. Better prediction performance of JCSVR is validated on the online silicon content prediction, compared with traditional soft sensors. PMID:28786957

Toward Fully in Silico Melting Point Prediction Using Molecular Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Y; Maginn, EJ

2013-03-01

Melting point is one of the most fundamental and practically important properties of a compound. Molecular computation of melting points. However, all of these methods simulation methods have been developed for the accurate need an experimental crystal structure as input, which means that such calculations are not really predictive since the melting point can be measured easily in experiments once a crystal structure is known. On the other hand, crystal structure prediction (CSP) has become an active field and significant progress has been made, although challenges still exist. One of the main challenges is the existence of many crystal structuresmore » (polymorphs) that are very close in energy. Thermal effects and kinetic factors make the situation even more complicated, such that it is still not trivial to predict experimental crystal structures. In this work, we exploit the fact that free energy differences are often small between crystal structures. We show that accurate melting point predictions can be made by using a reasonable crystal structure from CSP as a starting point for a free energy-based melting point calculation. The key is that most crystal structures predicted by CSP have free energies that are close to that of the experimental structure. The proposed method was tested on two rigid molecules and the results suggest that a fully in silico melting point prediction method is possible.« less

Accurate prediction of secondary metabolite gene clusters in filamentous fungi.

PubMed

Andersen, Mikael R; Nielsen, Jakob B; Klitgaard, Andreas; Petersen, Lene M; Zachariasen, Mia; Hansen, Tilde J; Blicher, Lene H; Gotfredsen, Charlotte H; Larsen, Thomas O; Nielsen, Kristian F; Mortensen, Uffe H

2013-01-02

Biosynthetic pathways of secondary metabolites from fungi are currently subject to an intense effort to elucidate the genetic basis for these compounds due to their large potential within pharmaceutics and synthetic biochemistry. The preferred method is methodical gene deletions to identify supporting enzymes for key synthases one cluster at a time. In this study, we design and apply a DNA expression array for Aspergillus nidulans in combination with legacy data to form a comprehensive gene expression compendium. We apply a guilt-by-association-based analysis to predict the extent of the biosynthetic clusters for the 58 synthases active in our set of experimental conditions. A comparison with legacy data shows the method to be accurate in 13 of 16 known clusters and nearly accurate for the remaining 3 clusters. Furthermore, we apply a data clustering approach, which identifies cross-chemistry between physically separate gene clusters (superclusters), and validate this both with legacy data and experimentally by prediction and verification of a supercluster consisting of the synthase AN1242 and the prenyltransferase AN11080, as well as identification of the product compound nidulanin A. We have used A. nidulans for our method development and validation due to the wealth of available biochemical data, but the method can be applied to any fungus with a sequenced and assembled genome, thus supporting further secondary metabolite pathway elucidation in the fungal kingdom.

An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints

PubMed Central

Wang, Shiyao; Deng, Zhidong; Yin, Gang

2016-01-01

A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS–inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car. PMID:26927108

An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints.

PubMed

Wang, Shiyao; Deng, Zhidong; Yin, Gang

2016-02-24

A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS-inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car.

Predicting September sea ice: Ensemble skill of the SEARCH Sea Ice Outlook 2008-2013

NASA Astrophysics Data System (ADS)

Stroeve, Julienne; Hamilton, Lawrence C.; Bitz, Cecilia M.; Blanchard-Wrigglesworth, Edward

2014-04-01

Since 2008, the Study of Environmental Arctic Change Sea Ice Outlook has solicited predictions of September sea-ice extent from the Arctic research community. Individuals and teams employ a variety of modeling, statistical, and heuristic approaches to make these predictions. Viewed as monthly ensembles each with one or two dozen individual predictions, they display a bimodal pattern of success. In years when observed ice extent is near its trend, the median predictions tend to be accurate. In years when the observed extent is anomalous, the median and most individual predictions are less accurate. Statistical analysis suggests that year-to-year variability, rather than methods, dominate the variation in ensemble prediction success. Furthermore, ensemble predictions do not improve as the season evolves. We consider the role of initial ice, atmosphere and ocean conditions, and summer storms and weather in contributing to the challenge of sea-ice prediction.

Mapping ecological systems with a random foret model: tradeoffs between errors and bias

Treesearch

Emilie Grossmann; Janet Ohmann; James Kagan; Heather May; Matthew Gregory

2010-01-01

New methods for predictive vegetation mapping allow improved estimations of plant community composition across large regions. Random Forest (RF) models limit over-fitting problems of other methods, and are known for making accurate classification predictions from noisy, nonnormal data, but can be biased when plot samples are unbalanced. We developed two contrasting...

System and methods for predicting transmembrane domains in membrane proteins and mining the genome for recognizing G-protein coupled receptors

DOEpatents

Trabanino, Rene J; Vaidehi, Nagarajan; Hall, Spencer E; Goddard, William A; Floriano, Wely

2013-02-05

The invention provides computer-implemented methods and apparatus implementing a hierarchical protocol using multiscale molecular dynamics and molecular modeling methods to predict the presence of transmembrane regions in proteins, such as G-Protein Coupled Receptors (GPCR), and protein structural models generated according to the protocol. The protocol features a coarse grain sampling method, such as hydrophobicity analysis, to provide a fast and accurate procedure for predicting transmembrane regions. Methods and apparatus of the invention are useful to screen protein or polynucleotide databases for encoded proteins with transmembrane regions, such as GPCRs.

Analysis of operator splitting errors for near-limit flame simulations

NASA Astrophysics Data System (ADS)

Lu, Zhen; Zhou, Hua; Li, Shan; Ren, Zhuyin; Lu, Tianfeng; Law, Chung K.

2017-04-01

High-fidelity simulations of ignition, extinction and oscillatory combustion processes are of practical interest in a broad range of combustion applications. Splitting schemes, widely employed in reactive flow simulations, could fail for stiff reaction-diffusion systems exhibiting near-limit flame phenomena. The present work first employs a model perfectly stirred reactor (PSR) problem with an Arrhenius reaction term and a linear mixing term to study the effects of splitting errors on the near-limit combustion phenomena. Analysis shows that the errors induced by decoupling of the fractional steps may result in unphysical extinction or ignition. The analysis is then extended to the prediction of ignition, extinction and oscillatory combustion in unsteady PSRs of various fuel/air mixtures with a 9-species detailed mechanism for hydrogen oxidation and an 88-species skeletal mechanism for n-heptane oxidation, together with a Jacobian-based analysis for the time scales. The tested schemes include the Strang splitting, the balanced splitting, and a newly developed semi-implicit midpoint method. Results show that the semi-implicit midpoint method can accurately reproduce the dynamics of the near-limit flame phenomena and it is second-order accurate over a wide range of time step size. For the extinction and ignition processes, both the balanced splitting and midpoint method can yield accurate predictions, whereas the Strang splitting can lead to significant shifts on the ignition/extinction processes or even unphysical results. With an enriched H radical source in the inflow stream, a delay of the ignition process and the deviation on the equilibrium temperature are observed for the Strang splitting. On the contrary, the midpoint method that solves reaction and diffusion together matches the fully implicit accurate solution. The balanced splitting predicts the temperature rise correctly but with an over-predicted peak. For the sustainable and decaying oscillatory combustion from cool flames, both the Strang splitting and the midpoint method can successfully capture the dynamic behavior, whereas the balanced splitting scheme results in significant errors.

Analysis of operator splitting errors for near-limit flame simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Zhen; Zhou, Hua; Li, Shan

High-fidelity simulations of ignition, extinction and oscillatory combustion processes are of practical interest in a broad range of combustion applications. Splitting schemes, widely employed in reactive flow simulations, could fail for stiff reaction–diffusion systems exhibiting near-limit flame phenomena. The present work first employs a model perfectly stirred reactor (PSR) problem with an Arrhenius reaction term and a linear mixing term to study the effects of splitting errors on the near-limit combustion phenomena. Analysis shows that the errors induced by decoupling of the fractional steps may result in unphysical extinction or ignition. The analysis is then extended to the prediction ofmore » ignition, extinction and oscillatory combustion in unsteady PSRs of various fuel/air mixtures with a 9-species detailed mechanism for hydrogen oxidation and an 88-species skeletal mechanism for n-heptane oxidation, together with a Jacobian-based analysis for the time scales. The tested schemes include the Strang splitting, the balanced splitting, and a newly developed semi-implicit midpoint method. Results show that the semi-implicit midpoint method can accurately reproduce the dynamics of the near-limit flame phenomena and it is second-order accurate over a wide range of time step size. For the extinction and ignition processes, both the balanced splitting and midpoint method can yield accurate predictions, whereas the Strang splitting can lead to significant shifts on the ignition/extinction processes or even unphysical results. With an enriched H radical source in the inflow stream, a delay of the ignition process and the deviation on the equilibrium temperature are observed for the Strang splitting. On the contrary, the midpoint method that solves reaction and diffusion together matches the fully implicit accurate solution. The balanced splitting predicts the temperature rise correctly but with an over-predicted peak. For the sustainable and decaying oscillatory combustion from cool flames, both the Strang splitting and the midpoint method can successfully capture the dynamic behavior, whereas the balanced splitting scheme results in significant errors.« less

Evaluation of axial pile bearing capacity based on pile driving analyzer (PDA) test using Neural Network

NASA Astrophysics Data System (ADS)

Maizir, H.; Suryanita, R.

2018-01-01

A few decades, many methods have been developed to predict and evaluate the bearing capacity of driven piles. The problem of the predicting and assessing the bearing capacity of the pile is very complicated and not yet established, different soil testing and evaluation produce a widely different solution. However, the most important thing is to determine methods used to predict and evaluate the bearing capacity of the pile to the required degree of accuracy and consistency value. Accurate prediction and evaluation of axial bearing capacity depend on some variables, such as the type of soil, diameter, and length of pile, etc. The aims of the study of Artificial Neural Networks (ANNs) are utilized to obtain more accurate and consistent axial bearing capacity of a driven pile. ANNs can be described as mapping an input to the target output data. The method using the ANN model developed to predict and evaluate the axial bearing capacity of the pile based on the pile driving analyzer (PDA) test data for more than 200 selected data. The results of the predictions obtained by the ANN model and the PDA test were then compared. This research as the neural network models give a right prediction and evaluation of the axial bearing capacity of piles using neural networks.

The prediction of drug metabolism, tissue distribution, and bioavailability of 50 structurally diverse compounds in rat using mechanism-based absorption, distribution, and metabolism prediction tools.

PubMed

De Buck, Stefan S; Sinha, Vikash K; Fenu, Luca A; Gilissen, Ron A; Mackie, Claire E; Nijsen, Marjoleen J

2007-04-01

The aim of this study was to assess a physiologically based modeling approach for predicting drug metabolism, tissue distribution, and bioavailability in rat for a structurally diverse set of neutral and moderate-to-strong basic compounds (n = 50). Hepatic blood clearance (CL(h)) was projected using microsomal data and shown to be well predicted, irrespective of the type of hepatic extraction model (80% within 2-fold). Best predictions of CL(h) were obtained disregarding both plasma and microsomal protein binding, whereas strong bias was seen using either blood binding only or both plasma and microsomal protein binding. Two mechanistic tissue composition-based equations were evaluated for predicting volume of distribution (V(dss)) and tissue-to-plasma partitioning (P(tp)). A first approach, which accounted for ionic interactions with acidic phospholipids, resulted in accurate predictions of V(dss) (80% within 2-fold). In contrast, a second approach, which disregarded ionic interactions, was a poor predictor of V(dss) (60% within 2-fold). The first approach also yielded accurate predictions of P(tp) in muscle, heart, and kidney (80% within 3-fold), whereas in lung, liver, and brain, predictions ranged from 47% to 62% within 3-fold. Using the second approach, P(tp) prediction accuracy in muscle, heart, and kidney was on average 70% within 3-fold, and ranged from 24% to 54% in all other tissues. Combining all methods for predicting V(dss) and CL(h) resulted in accurate predictions of the in vivo half-life (70% within 2-fold). Oral bioavailability was well predicted using CL(h) data and Gastroplus Software (80% within 2-fold). These results illustrate that physiologically based prediction tools can provide accurate predictions of rat pharmacokinetics.

Ternary isocratic mobile phase optimization utilizing resolution Design Space based on retention time and peak width modeling.

PubMed

Kawabe, Takefumi; Tomitsuka, Toshiaki; Kajiro, Toshi; Kishi, Naoyuki; Toyo'oka, Toshimasa

2013-01-18

An optimization procedure of ternary isocratic mobile phase composition in the HPLC method using a statistical prediction model and visualization technique is described. In this report, two prediction models were first evaluated to obtain reliable prediction results. The retention time prediction model was constructed by modification from past respectable knowledge of retention modeling against ternary solvent strength changes. An excellent correlation between observed and predicted retention time was given in various kinds of pharmaceutical compounds by the multiple regression modeling of solvent strength parameters. The peak width of half height prediction model employed polynomial fitting of the retention time, because a linear relationship between the peak width of half height and the retention time was not obtained even after taking into account the contribution of the extra-column effect based on a moment method. Accurate prediction results were able to be obtained by such model, showing mostly over 0.99 value of correlation coefficient between observed and predicted peak width of half height. Then, a procedure to visualize a resolution Design Space was tried as the secondary challenge. An artificial neural network method was performed to link directly between ternary solvent strength parameters and predicted resolution, which were determined by accurate prediction results of retention time and a peak width of half height, and to visualize appropriate ternary mobile phase compositions as a range of resolution over 1.5 on the contour profile. By using mixtures of similar pharmaceutical compounds in case studies, we verified a possibility of prediction to find the optimal range of condition. Observed chromatographic results on the optimal condition mostly matched with the prediction and the average of difference between observed and predicted resolution were approximately 0.3. This means that enough accuracy for prediction could be achieved by the proposed procedure. Consequently, the procedure to search the optimal range of ternary solvent strength achieving an appropriate separation is provided by using the resolution Design Space based on accurate prediction. Copyright © 2012 Elsevier B.V. All rights reserved.

Gradient Augmented Level Set Method for Two Phase Flow Simulations with Phase Change

NASA Astrophysics Data System (ADS)

Anumolu, C. R. Lakshman; Trujillo, Mario F.

2016-11-01

A sharp interface capturing approach is presented for two-phase flow simulations with phase change. The Gradient Augmented Levelset method is coupled with the two-phase momentum and energy equations to advect the liquid-gas interface and predict heat transfer with phase change. The Ghost Fluid Method (GFM) is adopted for velocity to discretize the advection and diffusion terms in the interfacial region. Furthermore, the GFM is employed to treat the discontinuity in the stress tensor, velocity, and temperature gradient yielding an accurate treatment in handling jump conditions. Thermal convection and diffusion terms are approximated by explicitly identifying the interface location, resulting in a sharp treatment for the energy solution. This sharp treatment is extended to estimate the interfacial mass transfer rate. At the computational cell, a d-cubic Hermite interpolating polynomial is employed to describe the interface location, which is locally fourth-order accurate. This extent of subgrid level description provides an accurate methodology for treating various interfacial processes with a high degree of sharpness. The ability to predict the interface and temperature evolutions accurately is illustrated by comparing numerical results with existing 1D to 3D analytical solutions.

A deep learning-based multi-model ensemble method for cancer prediction.

PubMed

Xiao, Yawen; Wu, Jun; Lin, Zongli; Zhao, Xiaodong

2018-01-01

Cancer is a complex worldwide health problem associated with high mortality. With the rapid development of the high-throughput sequencing technology and the application of various machine learning methods that have emerged in recent years, progress in cancer prediction has been increasingly made based on gene expression, providing insight into effective and accurate treatment decision making. Thus, developing machine learning methods, which can successfully distinguish cancer patients from healthy persons, is of great current interest. However, among the classification methods applied to cancer prediction so far, no one method outperforms all the others. In this paper, we demonstrate a new strategy, which applies deep learning to an ensemble approach that incorporates multiple different machine learning models. We supply informative gene data selected by differential gene expression analysis to five different classification models. Then, a deep learning method is employed to ensemble the outputs of the five classifiers. The proposed deep learning-based multi-model ensemble method was tested on three public RNA-seq data sets of three kinds of cancers, Lung Adenocarcinoma, Stomach Adenocarcinoma and Breast Invasive Carcinoma. The test results indicate that it increases the prediction accuracy of cancer for all the tested RNA-seq data sets as compared to using a single classifier or the majority voting algorithm. By taking full advantage of different classifiers, the proposed deep learning-based multi-model ensemble method is shown to be accurate and effective for cancer prediction. Copyright © 2017 Elsevier B.V. All rights reserved.

Cancer survival analysis using semi-supervised learning method based on Cox and AFT models with L1/2 regularization.

PubMed

Liang, Yong; Chai, Hua; Liu, Xiao-Ying; Xu, Zong-Ben; Zhang, Hai; Leung, Kwong-Sak

2016-03-01

One of the most important objectives of the clinical cancer research is to diagnose cancer more accurately based on the patients' gene expression profiles. Both Cox proportional hazards model (Cox) and accelerated failure time model (AFT) have been widely adopted to the high risk and low risk classification or survival time prediction for the patients' clinical treatment. Nevertheless, two main dilemmas limit the accuracy of these prediction methods. One is that the small sample size and censored data remain a bottleneck for training robust and accurate Cox classification model. In addition to that, similar phenotype tumours and prognoses are actually completely different diseases at the genotype and molecular level. Thus, the utility of the AFT model for the survival time prediction is limited when such biological differences of the diseases have not been previously identified. To try to overcome these two main dilemmas, we proposed a novel semi-supervised learning method based on the Cox and AFT models to accurately predict the treatment risk and the survival time of the patients. Moreover, we adopted the efficient L1/2 regularization approach in the semi-supervised learning method to select the relevant genes, which are significantly associated with the disease. The results of the simulation experiments show that the semi-supervised learning model can significant improve the predictive performance of Cox and AFT models in survival analysis. The proposed procedures have been successfully applied to four real microarray gene expression and artificial evaluation datasets. The advantages of our proposed semi-supervised learning method include: 1) significantly increase the available training samples from censored data; 2) high capability for identifying the survival risk classes of patient in Cox model; 3) high predictive accuracy for patients' survival time in AFT model; 4) strong capability of the relevant biomarker selection. Consequently, our proposed semi-supervised learning model is one more appropriate tool for survival analysis in clinical cancer research.

An effective method to accurately calculate the phase space factors for β - β - decay

DOE Office of Scientific and Technical Information (OSTI.GOV)

Neacsu, Andrei; Horoi, Mihai

2016-01-01

Accurate calculations of the electron phase space factors are necessary for reliable predictions of double-beta decay rates and for the analysis of the associated electron angular and energy distributions. Here, we present an effective method to calculate these phase space factors that takes into account the distorted Coulomb field of the daughter nucleus, yet it allows one to easily calculate the phase space factors with good accuracy relative to the most exact methods available in the recent literature.

Integrating Crop Growth Models with Whole Genome Prediction through Approximate Bayesian Computation.

PubMed

Technow, Frank; Messina, Carlos D; Totir, L Radu; Cooper, Mark

2015-01-01

Genomic selection, enabled by whole genome prediction (WGP) methods, is revolutionizing plant breeding. Existing WGP methods have been shown to deliver accurate predictions in the most common settings, such as prediction of across environment performance for traits with additive gene effects. However, prediction of traits with non-additive gene effects and prediction of genotype by environment interaction (G×E), continues to be challenging. Previous attempts to increase prediction accuracy for these particularly difficult tasks employed prediction methods that are purely statistical in nature. Augmenting the statistical methods with biological knowledge has been largely overlooked thus far. Crop growth models (CGMs) attempt to represent the impact of functional relationships between plant physiology and the environment in the formation of yield and similar output traits of interest. Thus, they can explain the impact of G×E and certain types of non-additive gene effects on the expressed phenotype. Approximate Bayesian computation (ABC), a novel and powerful computational procedure, allows the incorporation of CGMs directly into the estimation of whole genome marker effects in WGP. Here we provide a proof of concept study for this novel approach and demonstrate its use with synthetic data sets. We show that this novel approach can be considerably more accurate than the benchmark WGP method GBLUP in predicting performance in environments represented in the estimation set as well as in previously unobserved environments for traits determined by non-additive gene effects. We conclude that this proof of concept demonstrates that using ABC for incorporating biological knowledge in the form of CGMs into WGP is a very promising and novel approach to improving prediction accuracy for some of the most challenging scenarios in plant breeding and applied genetics.

Prediction of rodent carcinogenicity bioassays from molecular structure using inductive logic programming

DOE Office of Scientific and Technical Information (OSTI.GOV)

King, R.D.; Srinivasan, A.

1996-10-01

The machine learning program Progol was applied to the problem of forming the structure-activity relationship (SAR) for a set of compounds tested for carcinogenicity in rodent bioassays by the U.S. National Toxicology Program (NTP). Progol is the first inductive logic programming (ILP) algorithm to use a fully relational method for describing chemical structure in SARs, based on using atoms and their bond connectivities. Progol is well suited to forming SARs for carcinogenicity as it is designed to produce easily understandable rules (structural alerts) for sets of noncongeneric compounds. The Progol SAR method was tested by prediction of a set ofmore » compounds that have been widely predicted by other SAR methods (the compounds used in the NTP`s first round of carcinogenesis predictions). For these compounds no method (human or machine) was significantly more accurate than Progol. Progol was the most accurate method that did not use data from biological tests on rodents (however, the difference in accuracy is not significant). The Progol predictions were based solely on chemical structure and the results of tests for Salmonella mutagenicity. Using the full NTP database, the prediction accuracy of Progol was estimated to be 63% ({+-}3%) using 5-fold cross validation. A set of structural alerts for carcinogenesis was automatically generated and the chemical rationale for them investigated-these structural alerts are statistically independent of the Salmonella mutagenicity. Carcinogenicity is predicted for the compounds used in the NTP`s second round of carcinogenesis predictions. The results for prediction of carcinogenesis, taken together with the previous successful applications of predicting mutagenicity in nitroaromatic compounds, and inhibition of angiogenesis by suramin analogues, show that Progol has a role to play in understanding the SARs of cancer-related compounds. 29 refs., 2 figs., 4 tabs.« less

Integrating Crop Growth Models with Whole Genome Prediction through Approximate Bayesian Computation

PubMed Central

Technow, Frank; Messina, Carlos D.; Totir, L. Radu; Cooper, Mark

2015-01-01

Genomic selection, enabled by whole genome prediction (WGP) methods, is revolutionizing plant breeding. Existing WGP methods have been shown to deliver accurate predictions in the most common settings, such as prediction of across environment performance for traits with additive gene effects. However, prediction of traits with non-additive gene effects and prediction of genotype by environment interaction (G×E), continues to be challenging. Previous attempts to increase prediction accuracy for these particularly difficult tasks employed prediction methods that are purely statistical in nature. Augmenting the statistical methods with biological knowledge has been largely overlooked thus far. Crop growth models (CGMs) attempt to represent the impact of functional relationships between plant physiology and the environment in the formation of yield and similar output traits of interest. Thus, they can explain the impact of G×E and certain types of non-additive gene effects on the expressed phenotype. Approximate Bayesian computation (ABC), a novel and powerful computational procedure, allows the incorporation of CGMs directly into the estimation of whole genome marker effects in WGP. Here we provide a proof of concept study for this novel approach and demonstrate its use with synthetic data sets. We show that this novel approach can be considerably more accurate than the benchmark WGP method GBLUP in predicting performance in environments represented in the estimation set as well as in previously unobserved environments for traits determined by non-additive gene effects. We conclude that this proof of concept demonstrates that using ABC for incorporating biological knowledge in the form of CGMs into WGP is a very promising and novel approach to improving prediction accuracy for some of the most challenging scenarios in plant breeding and applied genetics. PMID:26121133

Coarse-Graining Polymer Field Theory for Fast and Accurate Simulations of Directed Self-Assembly

NASA Astrophysics Data System (ADS)

Liu, Jimmy; Delaney, Kris; Fredrickson, Glenn

To design effective manufacturing processes using polymer directed self-assembly (DSA), the semiconductor industry benefits greatly from having a complete picture of stable and defective polymer configurations. Field-theoretic simulations are an effective way to study these configurations and predict defect populations. Self-consistent field theory (SCFT) is a particularly successful theory for studies of DSA. Although other models exist that are faster to simulate, these models are phenomenological or derived through asymptotic approximations, often leading to a loss of accuracy relative to SCFT. In this study, we employ our recently-developed method to produce an accurate coarse-grained field theory for diblock copolymers. The method uses a force- and stress-matching strategy to map output from SCFT simulations into parameters for an optimized phase field model. This optimized phase field model is just as fast as existing phenomenological phase field models, but makes more accurate predictions of polymer self-assembly, both in bulk and in confined systems. We study the performance of this model under various conditions, including its predictions of domain spacing, morphology and defect formation energies. Samsung Electronics.

Assessing the accuracy of body mass estimation equations from pelvic and femoral variables among modern British women of known mass.

PubMed

Young, Mariel; Johannesdottir, Fjola; Poole, Ken; Shaw, Colin; Stock, J T

2018-02-01

Femoral head diameter is commonly used to estimate body mass from the skeleton. The three most frequently employed methods, designed by Ruff, Grine, and McHenry, were developed using different populations to address different research questions. They were not specifically designed for application to female remains, and their accuracy for this purpose has rarely been assessed or compared in living populations. This study analyzes the accuracy of these methods using a sample of modern British women through the use of pelvic CT scans (n = 97) and corresponding information about the individuals' known height and weight. Results showed that all methods provided reasonably accurate body mass estimates (average percent prediction errors under 20%) for the normal weight and overweight subsamples, but were inaccurate for the obese and underweight subsamples (average percent prediction errors over 20%). When women of all body mass categories were combined, the methods provided reasonable estimates (average percent prediction errors between 16 and 18%). The results demonstrate that different methods provide more accurate results within specific body mass index (BMI) ranges. The McHenry Equation provided the most accurate estimation for women of small body size, while the original Ruff Equation is most likely to be accurate if the individual was obese or severely obese. The refined Ruff Equation was the most accurate predictor of body mass on average for the entire sample, indicating that it should be utilized when there is no knowledge of the individual's body size or if the individual is assumed to be of a normal body size. The study also revealed a correlation between pubis length and body mass, and an equation for body mass estimation using pubis length was accurate in a dummy sample, suggesting that pubis length can also be used to acquire reliable body mass estimates. This has implications for how we interpret body mass in fossil hominins and has particular relevance to the interpretation of the long pubic ramus that is characteristic of Neandertals. Copyright © 2017 Elsevier Ltd. All rights reserved.

A hybrid intelligent method for three-dimensional short-term prediction of dissolved oxygen content in aquaculture

PubMed Central

Yu, Huihui; Cheng, Yanjun; Cheng, Qianqian; Li, Daoliang

2018-01-01

A precise predictive model is important for obtaining a clear understanding of the changes in dissolved oxygen content in crab ponds. Highly accurate interval forecasting of dissolved oxygen content is fundamental to reduce risk, and three-dimensional prediction can provide more accurate results and overall guidance. In this study, a hybrid three-dimensional (3D) dissolved oxygen content prediction model based on a radial basis function (RBF) neural network, K-means and subtractive clustering was developed and named the subtractive clustering (SC)-K-means-RBF model. In this modeling process, K-means and subtractive clustering methods were employed to enhance the hyperparameters required in the RBF neural network model. The comparison of the predicted results of different traditional models validated the effectiveness and accuracy of the proposed hybrid SC-K-means-RBF model for three-dimensional prediction of dissolved oxygen content. Consequently, the proposed model can effectively display the three-dimensional distribution of dissolved oxygen content and serve as a guide for feeding and future studies. PMID:29466394

Fat-free mass prediction equations for bioelectric impedance analysis compared to dual energy X-ray absorptiometry in obese adolescents: a validation study.

PubMed

Hofsteenge, Geesje H; Chinapaw, Mai J M; Weijs, Peter J M

2015-10-15

In clinical practice, patient friendly methods to assess body composition in obese adolescents are needed. Therefore, the bioelectrical impedance analysis (BIA) related fat-free mass (FFM) prediction equations (FFM-BIA) were evaluated in obese adolescents (age 11-18 years) compared to FFM measured by dual-energy x-ray absorptiometry (FFM-DXA) and a new population specific FFM-BIA equation is developed. After an overnight fast, the subjects attended the outpatient clinic. After measuring height and weight, a full body scan by dual-energy x-ray absorptiometry (DXA) and a BIA measurement was performed. Thirteen predictive FFM-BIA equations based on weight, height, age, resistance, reactance and/or impedance were systematically selected and compared to FFM-DXA. Accuracy of FFM-BIA equations was evaluated by the percentage adolescents predicted within 5% of FFM-DXA measured, the mean percentage difference between predicted and measured values (bias) and the Root Mean Squared prediction Error (RMSE). Multiple linear regression was conducted to develop a new BIA equation. Validation was based on 103 adolescents (60% girls), age 14.5 (sd1.7) years, weight 94.1 (sd15.6) kg and FFM-DXA of 56.1 (sd9.8) kg. The percentage accurate estimations varied between equations from 0 to 68%; bias ranged from -29.3 to +36.3% and RMSE ranged from 2.8 to 12.4 kg. An alternative prediction equation was developed: FFM = 0.527 * H(cm)(2)/Imp + 0.306 * weight - 1.862 (R(2) = 0.92, SEE = 2.85 kg). Percentage accurate prediction was 76%. Compared to DXA, the Gray equation underestimated the FFM with 0.4 kg (55.7 ± 8.3), had an RMSE of 3.2 kg, 63% accurate prediction and the smallest bias of (-0.1%). When split by sex, the Gray equation had the narrowest range in accurate predictions, bias, and RMSE. For the assessment of FFM with BIA, the Gray-FFM equation appears to be the most accurate, but 63% is still not at an acceptable accuracy level for obese adolescents. The new equation appears to be appropriate but await further validation. DXA measurement remains the method of choice for FFM in obese adolescents. Netherlands Trial Register ( ISRCTN27626398).

Accurate Prediction of Contact Numbers for Multi-Spanning Helical Membrane Proteins

PubMed Central

Li, Bian; Mendenhall, Jeffrey; Nguyen, Elizabeth Dong; Weiner, Brian E.; Fischer, Axel W.; Meiler, Jens

2017-01-01

Prediction of the three-dimensional (3D) structures of proteins by computational methods is acknowledged as an unsolved problem. Accurate prediction of important structural characteristics such as contact number is expected to accelerate the otherwise slow progress being made in the prediction of 3D structure of proteins. Here, we present a dropout neural network-based method, TMH-Expo, for predicting the contact number of transmembrane helix (TMH) residues from sequence. Neuronal dropout is a strategy where certain neurons of the network are excluded from back-propagation to prevent co-adaptation of hidden-layer neurons. By using neuronal dropout, overfitting was significantly reduced and performance was noticeably improved. For multi-spanning helical membrane proteins, TMH-Expo achieved a remarkable Pearson correlation coefficient of 0.69 between predicted and experimental values and a mean absolute error of only 1.68. In addition, among those membrane protein–membrane protein interface residues, 76.8% were correctly predicted. Mapping of predicted contact numbers onto structures indicates that contact numbers predicted by TMH-Expo reflect the exposure patterns of TMHs and reveal membrane protein–membrane protein interfaces, reinforcing the potential of predicted contact numbers to be used as restraints for 3D structure prediction and protein–protein docking. TMH-Expo can be accessed via a Web server at www.meilerlab.org. PMID:26804342

Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

PubMed

Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

2016-01-01

Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. © 2016 Elsevier Inc. All rights reserved.

Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa's of proteins as a function of pH. Test on a large set of proteins.

PubMed

Vorobjev, Yury N; Scheraga, Harold A; Vila, Jorge A

2018-02-01

A computational method, to predict the pKa values of the ionizable residues Asp, Glu, His, Tyr, and Lys of proteins, is presented here. Calculation of the electrostatic free-energy of the proteins is based on an efficient version of a continuum dielectric electrostatic model. The conformational flexibility of the protein is taken into account by carrying out molecular dynamics simulations of 10 ns in implicit water. The accuracy of the proposed method of calculation of pKa values is estimated from a test set of experimental pKa data for 297 ionizable residues from 34 proteins. The pKa-prediction test shows that, on average, 57, 86, and 95% of all predictions have an error lower than 0.5, 1.0, and 1.5 pKa units, respectively. This work contributes to our general understanding of the importance of protein flexibility for an accurate computation of pKa, providing critical insight about the significance of the multiple neutral states of acid and histidine residues for pKa-prediction, and may spur significant progress in our effort to develop a fast and accurate electrostatic-based method for pKa-predictions of proteins as a function of pH.

Potential habitat distribution for the freshwater diatom Didymosphenia geminata in the continental US

USGS Publications Warehouse

Kumar, S.; Spaulding, S.A.; Stohlgren, T.J.; Hermann, K.A.; Schmidt, T.S.; Bahls, L.L.

2009-01-01

The diatom Didymosphenia geminata is a single-celled alga found in lakes, streams, and rivers. Nuisance blooms of D geminata affect the diversity, abundance, and productivity of other aquatic organisms. Because D geminata can be transported by humans on waders and other gear, accurate spatial prediction of habitat suitability is urgently needed for early detection and rapid response, as well as for evaluation of monitoring and control programs. We compared four modeling methods to predict D geminata's habitat distribution; two methods use presence-absence data (logistic regression and classification and regression tree [CART]), and two involve presence data (maximum entropy model [Maxent] and genetic algorithm for rule-set production [GARP]). Using these methods, we evaluated spatially explicit, bioclimatic and environmental variables as predictors of diatom distribution. The Maxent model provided the most accurate predictions, followed by logistic regression, CART, and GARP. The most suitable habitats were predicted to occur in the western US, in relatively cool sites, and at high elevations with a high base-flow index. The results provide insights into the factors that affect the distribution of D geminata and a spatial basis for the prediction of nuisance blooms. ?? The Ecological Society of America.

Predictive equation of state method for heavy materials based on the Dirac equation and density functional theory

NASA Astrophysics Data System (ADS)

Wills, John M.; Mattsson, Ann E.

2012-02-01

Density functional theory (DFT) provides a formally predictive base for equation of state properties. Available approximations to the exchange/correlation functional provide accurate predictions for many materials in the periodic table. For heavy materials however, DFT calculations, using available functionals, fail to provide quantitative predictions, and often fail to be even qualitative. This deficiency is due both to the lack of the appropriate confinement physics in the exchange/correlation functional and to approximations used to evaluate the underlying equations. In order to assess and develop accurate functionals, it is essential to eliminate all other sources of error. In this talk we describe an efficient first-principles electronic structure method based on the Dirac equation and compare the results obtained with this method with other methods generally used. Implications for high-pressure equation of state of relativistic materials are demonstrated in application to Ce and the light actinides. Sandia National Laboratories is a multi-program laboratory managed andoperated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions.

PubMed

Gao, Weiwei; Xia, Weiyi; Gao, Xiang; Zhang, Peihong

2016-11-11

Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the performance of this new method by presenting the results for ZnO and MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system containing 256 atoms (1024 valence electrons) with a negligibly small numerical error of ±0.03 eV. Finally, we discuss the application of our method to the GW calculations for 2D materials.

Ensemble gene function prediction database reveals genes important for complex I formation in Arabidopsis thaliana.

PubMed

Hansen, Bjoern Oest; Meyer, Etienne H; Ferrari, Camilla; Vaid, Neha; Movahedi, Sara; Vandepoele, Klaas; Nikoloski, Zoran; Mutwil, Marek

2018-03-01

Recent advances in gene function prediction rely on ensemble approaches that integrate results from multiple inference methods to produce superior predictions. Yet, these developments remain largely unexplored in plants. We have explored and compared two methods to integrate 10 gene co-function networks for Arabidopsis thaliana and demonstrate how the integration of these networks produces more accurate gene function predictions for a larger fraction of genes with unknown function. These predictions were used to identify genes involved in mitochondrial complex I formation, and for five of them, we confirmed the predictions experimentally. The ensemble predictions are provided as a user-friendly online database, EnsembleNet. The methods presented here demonstrate that ensemble gene function prediction is a powerful method to boost prediction performance, whereas the EnsembleNet database provides a cutting-edge community tool to guide experimentalists. © 2017 The Authors. New Phytologist © 2017 New Phytologist Trust.

Development of an aerodyanmic theory capable of predicting surface loads on slender wings with vortex flow

NASA Technical Reports Server (NTRS)

Gloss, B. B.; Johnson, F. T.

1976-01-01

The Boeing Commercial Airplane Company developed an inviscid three-dimensional lifting surface method that shows promise in being able to accurately predict loads, subsonic and supersonic, on wings with leading-edge separation and reattachment.

Prediction of energy expenditure and physical activity in preschoolers

USDA-ARS?s Scientific Manuscript database

Accurate, nonintrusive, and feasible methods are needed to predict energy expenditure (EE) and physical activity (PA) levels in preschoolers. Herein, we validated cross-sectional time series (CSTS) and multivariate adaptive regression splines (MARS) models based on accelerometry and heart rate (HR) ...

Predicting Heart Rate at the Ventilatory Threshold for Aerobic Exercise Prescription in Persons With Chronic Stroke.

PubMed

Boyne, Pierce; Buhr, Sarah; Rockwell, Bradley; Khoury, Jane; Carl, Daniel; Gerson, Myron; Kissela, Brett; Dunning, Kari

2015-10-01

Treadmill aerobic exercise improves gait, aerobic capacity, and cardiovascular health after stroke, but a lack of specificity in current guidelines could lead to underdosing or overdosing of aerobic intensity. The ventilatory threshold (VT) has been recommended as an optimal, specific starting point for continuous aerobic exercise. However, VT measurement is not available in clinical stroke settings. Therefore, the purpose of this study was to identify an accurate method to predict heart rate at the VT (HRVT) for use as a surrogate for VT. A cross-sectional design was employed. Using symptom-limited graded exercise test (GXT) data from 17 subjects more than 6 months poststroke, prediction methods for HRVT were derived by traditional target HR calculations (percentage of HRpeak achieved during GXT, percentage of peak HR reserve [HRRpeak], percentage of age-predicted maximal HR, and percentage of age-predicted maximal HR reserve) and by regression analysis. The validity of the prediction methods was then tested among 8 additional subjects. All prediction methods were validated by the second sample, so data were pooled to calculate refined prediction equations. HRVT was accurately predicted by 80% HRpeak (R, 0.62; standard deviation of error [SDerror], 7 bpm), 62% HRRpeak (R, 0.66; SDerror, 7 bpm), and regression models that included HRpeak (R, 0.62-0.75; SDerror, 5-6 bpm). Derived regression equations, 80% HRpeak and 62% HRRpeak, provide a specific target intensity for initial aerobic exercise prescription that should minimize underdosing and overdosing for persons with chronic stroke. The specificity of these methods may lead to more efficient and effective treatment for poststroke deconditioning.Video Abstract available for more insights from the authors (see Supplemental Digital Content 1, http://links.lww.com/JNPT/A114).

Motion prediction of a non-cooperative space target

NASA Astrophysics Data System (ADS)

Zhou, Bang-Zhao; Cai, Guo-Ping; Liu, Yun-Meng; Liu, Pan

2018-01-01

Capturing a non-cooperative space target is a tremendously challenging research topic. Effective acquisition of motion information of the space target is the premise to realize target capture. In this paper, motion prediction of a free-floating non-cooperative target in space is studied and a motion prediction algorithm is proposed. In order to predict the motion of the free-floating non-cooperative target, dynamic parameters of the target must be firstly identified (estimated), such as inertia, angular momentum and kinetic energy and so on; then the predicted motion of the target can be acquired by substituting these identified parameters into the Euler's equations of the target. Accurate prediction needs precise identification. This paper presents an effective method to identify these dynamic parameters of a free-floating non-cooperative target. This method is based on two steps, (1) the rough estimation of the parameters is computed using the motion observation data to the target, and (2) the best estimation of the parameters is found by an optimization method. In the optimization problem, the objective function is based on the difference between the observed and the predicted motion, and the interior-point method (IPM) is chosen as the optimization algorithm, which starts at the rough estimate obtained in the first step and finds a global minimum to the objective function with the guidance of objective function's gradient. So the speed of IPM searching for the global minimum is fast, and an accurate identification can be obtained in time. The numerical results show that the proposed motion prediction algorithm is able to predict the motion of the target.

Experimental evaluation of radiosity for room sound-field prediction.

PubMed

Hodgson, Murray; Nosal, Eva-Marie

2006-08-01

An acoustical radiosity model was evaluated for how it performs in predicting real room sound fields. This was done by comparing radiosity predictions with experimental results for three existing rooms--a squash court, a classroom, and an office. Radiosity predictions were also compared with those by ray tracing--a "reference" prediction model--for both specular and diffuse surface reflection. Comparisons were made for detailed and discretized echograms, sound-decay curves, sound-propagation curves, and the variations with frequency of four room-acoustical parameters--EDT, RT, D50, and C80. In general, radiosity and diffuse ray tracing gave very similar predictions. Predictions by specular ray tracing were often very different. Radiosity agreed well with experiment in some cases, less well in others. Definitive conclusions regarding the accuracy with which the rooms were modeled, or the accuracy of the radiosity approach, were difficult to draw. The results suggest that radiosity predicts room sound fields with some accuracy, at least as well as diffuse ray tracing and, in general, better than specular ray tracing. The predictions of detailed echograms are less accurate, those of derived room-acoustical parameters more accurate. The results underline the need to develop experimental methods for accurately characterizing the absorptive and reflective characteristics of room surfaces, possible including phase.

Development of a noise prediction model based on advanced fuzzy approaches in typical industrial workrooms.

PubMed

Aliabadi, Mohsen; Golmohammadi, Rostam; Khotanlou, Hassan; Mansoorizadeh, Muharram; Salarpour, Amir

2014-01-01

Noise prediction is considered to be the best method for evaluating cost-preventative noise controls in industrial workrooms. One of the most important issues is the development of accurate models for analysis of the complex relationships among acoustic features affecting noise level in workrooms. In this study, advanced fuzzy approaches were employed to develop relatively accurate models for predicting noise in noisy industrial workrooms. The data were collected from 60 industrial embroidery workrooms in the Khorasan Province, East of Iran. The main acoustic and embroidery process features that influence the noise were used to develop prediction models using MATLAB software. Multiple regression technique was also employed and its results were compared with those of fuzzy approaches. Prediction errors of all prediction models based on fuzzy approaches were within the acceptable level (lower than one dB). However, Neuro-fuzzy model (RMSE=0.53dB and R2=0.88) could slightly improve the accuracy of noise prediction compared with generate fuzzy model. Moreover, fuzzy approaches provided more accurate predictions than did regression technique. The developed models based on fuzzy approaches as useful prediction tools give professionals the opportunity to have an optimum decision about the effectiveness of acoustic treatment scenarios in embroidery workrooms.

Modified Displacement Transfer Functions for Deformed Shape Predictions of Slender Curved Structures with Varying Curvatives

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2014-01-01

To eliminate the need to use finite-element modeling for structure shape predictions, a new method was invented. This method is to use the Displacement Transfer Functions to transform the measured surface strains into deflections for mapping out overall structural deformed shapes. The Displacement Transfer Functions are expressed in terms of rectilinearly distributed surface strains, and contain no material properties. This report is to apply the patented method to the shape predictions of non-symmetrically loaded slender curved structures with different curvatures up to a full circle. Because the measured surface strains are not available, finite-element analysis had to be used to analytically generate the surface strains. Previously formulated straight-beam Displacement Transfer Functions were modified by introducing the curvature-effect correction terms. Through single-point or dual-point collocations with finite-elementgenerated deflection curves, functional forms of the curvature-effect correction terms were empirically established. The resulting modified Displacement Transfer Functions can then provide quite accurate shape predictions. Also, the uniform straight-beam Displacement Transfer Function was applied to the shape predictions of a section-cut of a generic capsule (GC) outer curved sandwich wall. The resulting GC shape predictions are quite accurate in partial regions where the radius of curvature does not change sharply.

DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hensley, Alyssa J. R.; Ghale, Kushal; Rieg, Carolin

In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) densitymore » functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol for the BEEF-vdW functional. For systems with large van der Waals contributions, this method decreases these errors to 11.6 and 17.5 kJ/mol. Furthermore, this method provides predictions of adsorption energies both for processes dominated by strong covalent or ionic bonding and for those dominated by dispersion forces that are more accurate than those of any current standard DFT functional alone.« less

DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals

DOE PAGES

Hensley, Alyssa J. R.; Ghale, Kushal; Rieg, Carolin; ...

2017-01-26

In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) densitymore » functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol for the BEEF-vdW functional. For systems with large van der Waals contributions, this method decreases these errors to 11.6 and 17.5 kJ/mol. Furthermore, this method provides predictions of adsorption energies both for processes dominated by strong covalent or ionic bonding and for those dominated by dispersion forces that are more accurate than those of any current standard DFT functional alone.« less

Methods and on-farm devices to predict calving time in cattle.

PubMed

Saint-Dizier, Marie; Chastant-Maillard, Sylvie

2015-09-01

In livestock farming, accurate prediction of calving time is a key factor for profitability and animal welfare. The most accurate and sensitive methods to date for prediction of calving within 24 h are the measurement of pelvic ligament relaxation and assays for circulating progesterone and oestradiol-17β. Conversely, the absence of calving within the next 12-24 h can be accurately predicted by the measurement of incremental daily decrease in vaginal temperature and by the combination of pelvic ligament relaxation and teat filling estimates. Continuous monitoring systems can detect behavioural changes occurring on the actual day of calving, some of them being accentuated in the last few hours before delivery; standing/lying transitions, tail raising, feeding time, and dry matter and water intakes differ between cows with dystocia and those with eutocia. Use of these behavioural changes has the potential to improve the management of calving. Currently, four types of devices for calving detection are on the market: inclinometers and accelerometers detecting tail raising and overactivity, abdominal belts monitoring uterine contractions, vaginal probes detecting a decrease in vaginal temperature and expulsion of the allantochorion, and devices placed in the vagina or on the vulvar lips that detect calf expulsion. The performance of these devices under field conditions and their capacity to predict dystocia require further investigation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Mean Expected Error in Prediction of Total Body Water: A True Accuracy Comparison between Bioimpedance Spectroscopy and Single Frequency Regression Equations

PubMed Central

Abtahi, Shirin; Abtahi, Farhad; Ellegård, Lars; Johannsson, Gudmundur; Bosaeus, Ingvar

2015-01-01

For several decades electrical bioimpedance (EBI) has been used to assess body fluid distribution and body composition. Despite the development of several different approaches for assessing total body water (TBW), it remains uncertain whether bioimpedance spectroscopic (BIS) approaches are more accurate than single frequency regression equations. The main objective of this study was to answer this question by calculating the expected accuracy of a single measurement for different EBI methods. The results of this study showed that all methods produced similarly high correlation and concordance coefficients, indicating good accuracy as a method. Even the limits of agreement produced from the Bland-Altman analysis indicated that the performance of single frequency, Sun's prediction equations, at population level was close to the performance of both BIS methods; however, when comparing the Mean Absolute Percentage Error value between the single frequency prediction equations and the BIS methods, a significant difference was obtained, indicating slightly better accuracy for the BIS methods. Despite the higher accuracy of BIS methods over 50 kHz prediction equations at both population and individual level, the magnitude of the improvement was small. Such slight improvement in accuracy of BIS methods is suggested insufficient to warrant their clinical use where the most accurate predictions of TBW are required, for example, when assessing over-fluidic status on dialysis. To reach expected errors below 4-5%, novel and individualized approaches must be developed to improve the accuracy of bioimpedance-based methods for the advent of innovative personalized health monitoring applications. PMID:26137489

Development and evaluation of the photoload sampling technique

Treesearch

Robert E. Keane; Laura J. Dickinson

2007-01-01

Wildland fire managers need better estimates of fuel loading so they can accurately predict potential fire behavior and effects of alternative fuel and ecosystem restoration treatments. This report presents the development and evaluation of a new fuel sampling method, called the photoload sampling technique, to quickly and accurately estimate loadings for six common...

Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins.

PubMed

Karp, Jerome M; Eryilmaz, Ertan; Erylimaz, Ertan; Cowburn, David

2015-01-01

There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.

Artificial Neural Network and Genetic Algorithm Hybrid Intelligence for Predicting Thai Stock Price Index Trend

PubMed Central

Boonjing, Veera; Intakosum, Sarun

2016-01-01

This study investigated the use of Artificial Neural Network (ANN) and Genetic Algorithm (GA) for prediction of Thailand's SET50 index trend. ANN is a widely accepted machine learning method that uses past data to predict future trend, while GA is an algorithm that can find better subsets of input variables for importing into ANN, hence enabling more accurate prediction by its efficient feature selection. The imported data were chosen technical indicators highly regarded by stock analysts, each represented by 4 input variables that were based on past time spans of 4 different lengths: 3-, 5-, 10-, and 15-day spans before the day of prediction. This import undertaking generated a big set of diverse input variables with an exponentially higher number of possible subsets that GA culled down to a manageable number of more effective ones. SET50 index data of the past 6 years, from 2009 to 2014, were used to evaluate this hybrid intelligence prediction accuracy, and the hybrid's prediction results were found to be more accurate than those made by a method using only one input variable for one fixed length of past time span. PMID:27974883

Artificial Neural Network and Genetic Algorithm Hybrid Intelligence for Predicting Thai Stock Price Index Trend.

PubMed

Inthachot, Montri; Boonjing, Veera; Intakosum, Sarun

2016-01-01

This study investigated the use of Artificial Neural Network (ANN) and Genetic Algorithm (GA) for prediction of Thailand's SET50 index trend. ANN is a widely accepted machine learning method that uses past data to predict future trend, while GA is an algorithm that can find better subsets of input variables for importing into ANN, hence enabling more accurate prediction by its efficient feature selection. The imported data were chosen technical indicators highly regarded by stock analysts, each represented by 4 input variables that were based on past time spans of 4 different lengths: 3-, 5-, 10-, and 15-day spans before the day of prediction. This import undertaking generated a big set of diverse input variables with an exponentially higher number of possible subsets that GA culled down to a manageable number of more effective ones. SET50 index data of the past 6 years, from 2009 to 2014, were used to evaluate this hybrid intelligence prediction accuracy, and the hybrid's prediction results were found to be more accurate than those made by a method using only one input variable for one fixed length of past time span.

Development and validation of a near-infrared spectroscopy method for the prediction of acrylamide content in French-fried potato

USDA-ARS?s Scientific Manuscript database

This study investigated the ability of near-infrared spectroscopy (NIRS) to predict acrylamide content in French-fried potato. Potato flour spiked with acrylamide (50-8000 µg/kg) was used to determine if acrylamide could be accurately predicted in a potato matrix. French fries produced with various ...

Deriving Points of Departure and Performance Baselines for Predictive Modeling of Systemic Toxicity using ToxRefDB (SOT)

EPA Science Inventory

A primary goal of computational toxicology is to generate predictive models of toxicity. An elusive target of alternative test methods and models has been the accurate prediction of systemic toxicity points of departure (PoD). We aim not only to provide a large and valuable resou...

A novel knowledge-based potential for RNA 3D structure evaluation

NASA Astrophysics Data System (ADS)

Yang, Yi; Gu, Qi; Zhang, Ben-Gong; Shi, Ya-Zhou; Shao, Zhi-Gang

2018-03-01

Ribonucleic acids (RNAs) play a vital role in biology, and knowledge of their three-dimensional (3D) structure is required to understand their biological functions. Recently structural prediction methods have been developed to address this issue, but a series of RNA 3D structures are generally predicted by most existing methods. Therefore, the evaluation of the predicted structures is generally indispensable. Although several methods have been proposed to assess RNA 3D structures, the existing methods are not precise enough. In this work, a new all-atom knowledge-based potential is developed for more accurately evaluating RNA 3D structures. The potential not only includes local and nonlocal interactions but also fully considers the specificity of each RNA by introducing a retraining mechanism. Based on extensive test sets generated from independent methods, the proposed potential correctly distinguished the native state and ranked near-native conformations to effectively select the best. Furthermore, the proposed potential precisely captured RNA structural features such as base-stacking and base-pairing. Comparisons with existing potential methods show that the proposed potential is very reliable and accurate in RNA 3D structure evaluation. Project supported by the National Science Foundation of China (Grants Nos. 11605125, 11105054, 11274124, and 11401448).

High-temperature fatigue in metals - A brief review of life prediction methods developed at the Lewis Research Center of NASA

NASA Technical Reports Server (NTRS)

Halford, G. R.

1983-01-01

The presentation focuses primarily on the progress we at NASA Lewis Research Center have made. The understanding of the phenomenological processes of high temperature fatigue of metals for the purpose of calculating lives of turbine engine hot section components is discussed. Improved understanding resulted in the development of accurate and physically correct life prediction methods such as Strain-Range partitioning for calculating creep fatigue interactions and the Double Linear Damage Rule for predicting potentially severe interactions between high and low cycle fatigue. Examples of other life prediction methods are also discussed. Previously announced in STAR as A83-12159

Performance characterization of complex fuel port geometries for hybrid rocket fuel grains

NASA Astrophysics Data System (ADS)

Bath, Andrew

This research investigated the 3D printing and burning of fuel grains with complex geometry and the development of software capable of modeling and predicting the regression of a cross-section of these complex fuel grains. The software developed did predict the geometry to a fair degree of accuracy, especially when enhanced corner rounding was turned on. The model does have some drawbacks, notably being relatively slow, and does not perfectly predict the regression. If corner rounding is turned off, however, the model does become much faster; although less accurate, this method does still predict a relatively accurate resulting burn geometry, and is fast enough to be used for performance-tuning or genetic algorithms. In addition to the modeling method, preliminary investigations into the burning behavior of fuel grains with a helical flow path were performed. The helix fuel grains have a regression rate of nearly 3 times that of any other fuel grain geometry, primarily due to the enhancement of the friction coefficient between the flow and flow path.

Method of and apparatus for modeling interactions

DOEpatents

Budge, Kent G.

2004-01-13

A method and apparatus for modeling interactions can accurately model tribological and other properties and accommodate topological disruptions. Two portions of a problem space are represented, a first with a Lagrangian mesh and a second with an ALE mesh. The ALE and Lagrangian meshes are constructed so that each node on the surface of the Lagrangian mesh is in a known correspondence with adjacent nodes in the ALE mesh. The interaction can be predicted for a time interval. Material flow within the ALE mesh can accurately model complex interactions such as bifurcation. After prediction, nodes in the ALE mesh in correspondence with nodes on the surface of the Lagrangian mesh can be mapped so that they are once again adjacent to their corresponding Lagrangian mesh nodes. The ALE mesh can then be smoothed to reduce mesh distortion that might reduce the accuracy or efficiency of subsequent prediction steps. The process, from prediction through mapping and smoothing, can be repeated until a terminal condition is reached.

Multiple-Instance Regression with Structured Data

NASA Technical Reports Server (NTRS)

Wagstaff, Kiri L.; Lane, Terran; Roper, Alex

2008-01-01

We present a multiple-instance regression algorithm that models internal bag structure to identify the items most relevant to the bag labels. Multiple-instance regression (MIR) operates on a set of bags with real-valued labels, each containing a set of unlabeled items, in which the relevance of each item to its bag label is unknown. The goal is to predict the labels of new bags from their contents. Unlike previous MIR methods, MI-ClusterRegress can operate on bags that are structured in that they contain items drawn from a number of distinct (but unknown) distributions. MI-ClusterRegress simultaneously learns a model of the bag's internal structure, the relevance of each item, and a regression model that accurately predicts labels for new bags. We evaluated this approach on the challenging MIR problem of crop yield prediction from remote sensing data. MI-ClusterRegress provided predictions that were more accurate than those obtained with non-multiple-instance approaches or MIR methods that do not model the bag structure.

Anthropometry and physical activity level in the prediction of metabolic syndrome in children.

PubMed

Andaki, Alynne Christian Ribeiro; Tinôco, Adelson Luiz Araújo; Mendes, Edmar Lacerda; Andaki Júnior, Roberto; Hills, Andrew P; Amorim, Paulo Roberto S

2014-10-01

To evaluate the effectiveness of anthropometric measures and physical activity level in the prediction of metabolic syndrome (MetS) in children. Cross-sectional study with children from public and private schools. Children underwent an anthropometric assessment, blood pressure measurement and biochemical evaluation of serum for determination of TAG, HDL-cholesterol and glucose. Physical activity level was calculated and number of steps per day obtained using a pedometer for seven consecutive days. Viçosa, south-eastern Brazil. Boys and girls (n 187), mean age 9·90 (SD 0·7) years. Conicity index, sum of four skinfolds, physical activity level and number of steps per day were accurate in predicting MetS in boys. Anthropometric indicators were accurate in predicting MetS for girls, specifically BMI, waist circumference measured at the narrowest point and at the level of the umbilicus, four skinfold thickness measures evaluated separately, the sum of subscapular and triceps skinfold thickness, the sum of four skinfolds and body fat percentage. The sum of four skinfolds was the most accurate method in predicting MetS in both genders.

The prediction of intelligence in preschool children using alternative models to regression.

PubMed

Finch, W Holmes; Chang, Mei; Davis, Andrew S; Holden, Jocelyn E; Rothlisberg, Barbara A; McIntosh, David E

2011-12-01

Statistical prediction of an outcome variable using multiple independent variables is a common practice in the social and behavioral sciences. For example, neuropsychologists are sometimes called upon to provide predictions of preinjury cognitive functioning for individuals who have suffered a traumatic brain injury. Typically, these predictions are made using standard multiple linear regression models with several demographic variables (e.g., gender, ethnicity, education level) as predictors. Prior research has shown conflicting evidence regarding the ability of such models to provide accurate predictions of outcome variables such as full-scale intelligence (FSIQ) test scores. The present study had two goals: (1) to demonstrate the utility of a set of alternative prediction methods that have been applied extensively in the natural sciences and business but have not been frequently explored in the social sciences and (2) to develop models that can be used to predict premorbid cognitive functioning in preschool children. Predictions of Stanford-Binet 5 FSIQ scores for preschool-aged children is used to compare the performance of a multiple regression model with several of these alternative methods. Results demonstrate that classification and regression trees provided more accurate predictions of FSIQ scores than does the more traditional regression approach. Implications of these results are discussed.

Predicting recreational water quality advisories: A comparison of statistical methods

USGS Publications Warehouse

Brooks, Wesley R.; Corsi, Steven R.; Fienen, Michael N.; Carvin, Rebecca B.

2016-01-01

Epidemiological studies indicate that fecal indicator bacteria (FIB) in beach water are associated with illnesses among people having contact with the water. In order to mitigate public health impacts, many beaches are posted with an advisory when the concentration of FIB exceeds a beach action value. The most commonly used method of measuring FIB concentration takes 18–24 h before returning a result. In order to avoid the 24 h lag, it has become common to ”nowcast” the FIB concentration using statistical regressions on environmental surrogate variables. Most commonly, nowcast models are estimated using ordinary least squares regression, but other regression methods from the statistical and machine learning literature are sometimes used. This study compares 14 regression methods across 7 Wisconsin beaches to identify which consistently produces the most accurate predictions. A random forest model is identified as the most accurate, followed by multiple regression fit using the adaptive LASSO.

Improving Seasonal Crop Monitoring and Forecasting for Soybean and Corn in Iowa

NASA Astrophysics Data System (ADS)

Togliatti, K.; Archontoulis, S.; Dietzel, R.; VanLoocke, A.

2016-12-01

Accurately forecasting crop yield in advance of harvest could greatly benefit farmers, however few evaluations have been conducted to determine the effectiveness of forecasting methods. We tested one such method that used a combination of short-term weather forecasting from the Weather Research and Forecasting Model (WRF) to predict in season weather variables, such as, maximum and minimum temperature, precipitation and radiation at 4 different forecast lengths (2 weeks, 1 week, 3 days, and 0 days). This forecasted weather data along with the current and historic (previous 35 years) data from the Iowa Environmental Mesonet was combined to drive Agricultural Production Systems sIMulator (APSIM) simulations to forecast soybean and corn yields in 2015 and 2016. The goal of this study is to find the forecast length that reduces the variability of simulated yield predictions while also increasing the accuracy of those predictions. APSIM simulations of crop variables were evaluated against bi-weekly field measurements of phenology, biomass, and leaf area index from early and late planted soybean plots located at the Agricultural Engineering and Agronomy Research Farm in central Iowa as well as the Northwest Research Farm in northwestern Iowa. WRF model predictions were evaluated against observed weather data collected at the experimental fields. Maximum temperature was the most accurately predicted variable, followed by minimum temperature and radiation, and precipitation was least accurate according to RMSE values and the number of days that were forecasted within a 20% error of the observed weather. Our analysis indicated that for the majority of months in the growing season the 3 day forecast performed the best. The 1 week forecast came in second and the 2 week forecast was the least accurate for the majority of months. Preliminary results for yield indicate that the 2 week forecast is the least variable of the forecast lengths, however it also is the least accurate. The 3 day and 1 week forecast have a better accuracy, with an increase in variability.

Overview of Aerothermodynamic Loads Definition Study

NASA Technical Reports Server (NTRS)

Povinelli, L. A.

1985-01-01

The Aerothermodynamic Loads Definition were studied to develop methods to more accurately predict the operating environment in the space shuttle main engine (SSME) components. Development of steady and time-dependent, three-dimensional viscous computer codes and experimental verification and engine diagnostic testing are considered. The steady, nonsteady, and transient operating loads are defined to accurately predict powerhead life. Improvements in the structural durability of the SSME turbine drive systems depends on the knowledge of the aerothermodynamic behavior of the flow through the preburner, turbine, turnaround duct, gas manifold, and injector post regions.

A review of propeller noise prediction methodology: 1919-1994

NASA Technical Reports Server (NTRS)

Metzger, F. Bruce

1995-01-01

This report summarizes a review of the literature regarding propeller noise prediction methods. The review is divided into six sections: (1) early methods; (2) more recent methods based on earlier theory; (3) more recent methods based on the Acoustic Analogy; (4) more recent methods based on Computational Acoustics; (5) empirical methods; and (6) broadband methods. The report concludes that there are a large number of noise prediction procedures available which vary markedly in complexity. Deficiencies in accuracy of methods in many cases may be related, not to the methods themselves, but the accuracy and detail of the aerodynamic inputs used to calculate noise. The steps recommended in the report to provide accurate and easy to use prediction methods are: (1) identify reliable test data; (2) define and conduct test programs to fill gaps in the existing data base; (3) identify the most promising prediction methods; (4) evaluate promising prediction methods relative to the data base; (5) identify and correct the weaknesses in the prediction methods, including lack of user friendliness, and include features now available only in research codes; (6) confirm the accuracy of improved prediction methods to the data base; and (7) make the methods widely available and provide training in their use.

Machine Learning Techniques for Prediction of Early Childhood Obesity.

PubMed

Dugan, T M; Mukhopadhyay, S; Carroll, A; Downs, S

2015-01-01

This paper aims to predict childhood obesity after age two, using only data collected prior to the second birthday by a clinical decision support system called CHICA. Analyses of six different machine learning methods: RandomTree, RandomForest, J48, ID3, Naïve Bayes, and Bayes trained on CHICA data show that an accurate, sensitive model can be created. Of the methods analyzed, the ID3 model trained on the CHICA dataset proved the best overall performance with accuracy of 85% and sensitivity of 89%. Additionally, the ID3 model had a positive predictive value of 84% and a negative predictive value of 88%. The structure of the tree also gives insight into the strongest predictors of future obesity in children. Many of the strongest predictors seen in the ID3 modeling of the CHICA dataset have been independently validated in the literature as correlated with obesity, thereby supporting the validity of the model. This study demonstrated that data from a production clinical decision support system can be used to build an accurate machine learning model to predict obesity in children after age two.

Accurate prediction of protein-protein interactions by integrating potential evolutionary information embedded in PSSM profile and discriminative vector machine classifier.

PubMed

Li, Zheng-Wei; You, Zhu-Hong; Chen, Xing; Li, Li-Ping; Huang, De-Shuang; Yan, Gui-Ying; Nie, Ru; Huang, Yu-An

2017-04-04

Identification of protein-protein interactions (PPIs) is of critical importance for deciphering the underlying mechanisms of almost all biological processes of cell and providing great insight into the study of human disease. Although much effort has been devoted to identifying PPIs from various organisms, existing high-throughput biological techniques are time-consuming, expensive, and have high false positive and negative results. Thus it is highly urgent to develop in silico methods to predict PPIs efficiently and accurately in this post genomic era. In this article, we report a novel computational model combining our newly developed discriminative vector machine classifier (DVM) and an improved Weber local descriptor (IWLD) for the prediction of PPIs. Two components, differential excitation and orientation, are exploited to build evolutionary features for each protein sequence. The main characteristics of the proposed method lies in introducing an effective feature descriptor IWLD which can capture highly discriminative evolutionary information from position-specific scoring matrixes (PSSM) of protein data, and employing the powerful and robust DVM classifier. When applying the proposed method to Yeast and H. pylori data sets, we obtained excellent prediction accuracies as high as 96.52% and 91.80%, respectively, which are significantly better than the previous methods. Extensive experiments were then performed for predicting cross-species PPIs and the predictive results were also pretty promising. To further validate the performance of the proposed method, we compared it with the state-of-the-art support vector machine (SVM) classifier on Human data set. The experimental results obtained indicate that our method is highly effective for PPIs prediction and can be taken as a supplementary tool for future proteomics research.

Future missions studies: Combining Schatten's solar activity prediction model with a chaotic prediction model

NASA Technical Reports Server (NTRS)

Ashrafi, S.

1991-01-01

K. Schatten (1991) recently developed a method for combining his prediction model with our chaotic model. The philosophy behind this combined model and his method of combination is explained. Because the Schatten solar prediction model (KS) uses a dynamo to mimic solar dynamics, accurate prediction is limited to long-term solar behavior (10 to 20 years). The Chaotic prediction model (SA) uses the recently developed techniques of nonlinear dynamics to predict solar activity. It can be used to predict activity only up to the horizon. In theory, the chaotic prediction should be several orders of magnitude better than statistical predictions up to that horizon; beyond the horizon, chaotic predictions would theoretically be just as good as statistical predictions. Therefore, chaos theory puts a fundamental limit on predictability.

Remote sensing techniques for prediction of watershed runoff

NASA Technical Reports Server (NTRS)

Blanchard, B. J.

1975-01-01

Hydrologic parameters of watersheds for use in mathematical models and as design criteria for flood detention structures are sometimes difficult to quantify using conventional measuring systems. The advent of remote sensing devices developed in the past decade offers the possibility that watershed characteristics such as vegetative cover, soils, soil moisture, etc., may be quantified rapidly and economically. Experiments with visible and near infrared data from the LANDSAT-1 multispectral scanner indicate a simple technique for calibration of runoff equation coefficients is feasible. The technique was tested on 10 watersheds in the Chickasha area and test results show more accurate runoff coefficients were obtained than with conventional methods. The technique worked equally as well using a dry fall scene. The runoff equation coefficients were then predicted for 22 subwatersheds with flood detention structures. Predicted values were again more accurate than coefficients produced by conventional methods.

Protein asparagine deamidation prediction based on structures with machine learning methods.

PubMed

Jia, Lei; Sun, Yaxiong

2017-01-01

Chemical stability is a major concern in the development of protein therapeutics due to its impact on both efficacy and safety. Protein "hotspots" are amino acid residues that are subject to various chemical modifications, including deamidation, isomerization, glycosylation, oxidation etc. A more accurate prediction method for potential hotspot residues would allow their elimination or reduction as early as possible in the drug discovery process. In this work, we focus on prediction models for asparagine (Asn) deamidation. Sequence-based prediction method simply identifies the NG motif (amino acid asparagine followed by a glycine) to be liable to deamidation. It still dominates deamidation evaluation process in most pharmaceutical setup due to its convenience. However, the simple sequence-based method is less accurate and often causes over-engineering a protein. We introduce structure-based prediction models by mining available experimental and structural data of deamidated proteins. Our training set contains 194 Asn residues from 25 proteins that all have available high-resolution crystal structures. Experimentally measured deamidation half-life of Asn in penta-peptides as well as 3D structure-based properties, such as solvent exposure, crystallographic B-factors, local secondary structure and dihedral angles etc., were used to train prediction models with several machine learning algorithms. The prediction tools were cross-validated as well as tested with an external test data set. The random forest model had high enrichment in ranking deamidated residues higher than non-deamidated residues while effectively eliminated false positive predictions. It is possible that such quantitative protein structure-function relationship tools can also be applied to other protein hotspot predictions. In addition, we extensively discussed metrics being used to evaluate the performance of predicting unbalanced data sets such as the deamidation case.

High accuracy operon prediction method based on STRING database scores.

PubMed

Taboada, Blanca; Verde, Cristina; Merino, Enrique

2010-07-01

We present a simple and highly accurate computational method for operon prediction, based on intergenic distances and functional relationships between the protein products of contiguous genes, as defined by STRING database (Jensen,L.J., Kuhn,M., Stark,M., Chaffron,S., Creevey,C., Muller,J., Doerks,T., Julien,P., Roth,A., Simonovic,M. et al. (2009) STRING 8-a global view on proteins and their functional interactions in 630 organisms. Nucleic Acids Res., 37, D412-D416). These two parameters were used to train a neural network on a subset of experimentally characterized Escherichia coli and Bacillus subtilis operons. Our predictive model was successfully tested on the set of experimentally defined operons in E. coli and B. subtilis, with accuracies of 94.6 and 93.3%, respectively. As far as we know, these are the highest accuracies ever obtained for predicting bacterial operons. Furthermore, in order to evaluate the predictable accuracy of our model when using an organism's data set for the training procedure, and a different organism's data set for testing, we repeated the E. coli operon prediction analysis using a neural network trained with B. subtilis data, and a B. subtilis analysis using a neural network trained with E. coli data. Even for these cases, the accuracies reached with our method were outstandingly high, 91.5 and 93%, respectively. These results show the potential use of our method for accurately predicting the operons of any other organism. Our operon predictions for fully-sequenced genomes are available at http://operons.ibt.unam.mx/OperonPredictor/.

Predicting volume of distribution with decision tree-based regression methods using predicted tissue:plasma partition coefficients.

PubMed

Freitas, Alex A; Limbu, Kriti; Ghafourian, Taravat

2015-01-01

Volume of distribution is an important pharmacokinetic property that indicates the extent of a drug's distribution in the body tissues. This paper addresses the problem of how to estimate the apparent volume of distribution at steady state (Vss) of chemical compounds in the human body using decision tree-based regression methods from the area of data mining (or machine learning). Hence, the pros and cons of several different types of decision tree-based regression methods have been discussed. The regression methods predict Vss using, as predictive features, both the compounds' molecular descriptors and the compounds' tissue:plasma partition coefficients (Kt:p) - often used in physiologically-based pharmacokinetics. Therefore, this work has assessed whether the data mining-based prediction of Vss can be made more accurate by using as input not only the compounds' molecular descriptors but also (a subset of) their predicted Kt:p values. Comparison of the models that used only molecular descriptors, in particular, the Bagging decision tree (mean fold error of 2.33), with those employing predicted Kt:p values in addition to the molecular descriptors, such as the Bagging decision tree using adipose Kt:p (mean fold error of 2.29), indicated that the use of predicted Kt:p values as descriptors may be beneficial for accurate prediction of Vss using decision trees if prior feature selection is applied. Decision tree based models presented in this work have an accuracy that is reasonable and similar to the accuracy of reported Vss inter-species extrapolations in the literature. The estimation of Vss for new compounds in drug discovery will benefit from methods that are able to integrate large and varied sources of data and flexible non-linear data mining methods such as decision trees, which can produce interpretable models. Graphical AbstractDecision trees for the prediction of tissue partition coefficient and volume of distribution of drugs.

Accurate De Novo Prediction of Protein Contact Map by Ultra-Deep Learning Model

PubMed Central

Li, Zhen; Zhang, Renyu

2017-01-01

Motivation Protein contacts contain key information for the understanding of protein structure and function and thus, contact prediction from sequence is an important problem. Recently exciting progress has been made on this problem, but the predicted contacts for proteins without many sequence homologs is still of low quality and not very useful for de novo structure prediction. Method This paper presents a new deep learning method that predicts contacts by integrating both evolutionary coupling (EC) and sequence conservation information through an ultra-deep neural network formed by two deep residual neural networks. The first residual network conducts a series of 1-dimensional convolutional transformation of sequential features; the second residual network conducts a series of 2-dimensional convolutional transformation of pairwise information including output of the first residual network, EC information and pairwise potential. By using very deep residual networks, we can accurately model contact occurrence patterns and complex sequence-structure relationship and thus, obtain higher-quality contact prediction regardless of how many sequence homologs are available for proteins in question. Results Our method greatly outperforms existing methods and leads to much more accurate contact-assisted folding. Tested on 105 CASP11 targets, 76 past CAMEO hard targets, and 398 membrane proteins, the average top L long-range prediction accuracy obtained by our method, one representative EC method CCMpred and the CASP11 winner MetaPSICOV is 0.47, 0.21 and 0.30, respectively; the average top L/10 long-range accuracy of our method, CCMpred and MetaPSICOV is 0.77, 0.47 and 0.59, respectively. Ab initio folding using our predicted contacts as restraints but without any force fields can yield correct folds (i.e., TMscore>0.6) for 203 of the 579 test proteins, while that using MetaPSICOV- and CCMpred-predicted contacts can do so for only 79 and 62 of them, respectively. Our contact-assisted models also have much better quality than template-based models especially for membrane proteins. The 3D models built from our contact prediction have TMscore>0.5 for 208 of the 398 membrane proteins, while those from homology modeling have TMscore>0.5 for only 10 of them. Further, even if trained mostly by soluble proteins, our deep learning method works very well on membrane proteins. In the recent blind CAMEO benchmark, our fully-automated web server implementing this method successfully folded 6 targets with a new fold and only 0.3L-2.3L effective sequence homologs, including one β protein of 182 residues, one α+β protein of 125 residues, one α protein of 140 residues, one α protein of 217 residues, one α/β of 260 residues and one α protein of 462 residues. Our method also achieved the highest F1 score on free-modeling targets in the latest CASP (Critical Assessment of Structure Prediction), although it was not fully implemented back then. Availability http://raptorx.uchicago.edu/ContactMap/ PMID:28056090

Fine Particulate Matter and Cardiovascular Disease: Comparison of Assessment Methods for Long-term Exposure

EPA Science Inventory

Background Adverse cardiovascular events have been linked with PM2.5 exposure obtained primarily from air quality monitors, which rarely co-locate with participant residences. Modeled PM2.5 predictions at finer resolution may more accurately predict residential exposure; however...

Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions

PubMed Central

Gao, Weiwei; Xia, Weiyi; Gao, Xiang; Zhang, Peihong

2016-01-01

Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the performance of this new method by presenting the results for ZnO and MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system containing 256 atoms (1024 valence electrons) with a negligibly small numerical error of ±0.03 eV. Finally, we discuss the application of our method to the GW calculations for 2D materials. PMID:27833140

Monte Carlo method for photon heating using temperature-dependent optical properties.

PubMed

Slade, Adam Broadbent; Aguilar, Guillermo

2015-02-01

The Monte Carlo method for photon transport is often used to predict the volumetric heating that an optical source will induce inside a tissue or material. This method relies on constant (with respect to temperature) optical properties, specifically the coefficients of scattering and absorption. In reality, optical coefficients are typically temperature-dependent, leading to error in simulation results. The purpose of this study is to develop a method that can incorporate variable properties and accurately simulate systems where the temperature will greatly vary, such as in the case of laser-thawing of frozen tissues. A numerical simulation was developed that utilizes the Monte Carlo method for photon transport to simulate the thermal response of a system that allows temperature-dependent optical and thermal properties. This was done by combining traditional Monte Carlo photon transport with a heat transfer simulation to provide a feedback loop that selects local properties based on current temperatures, for each moment in time. Additionally, photon steps are segmented to accurately obtain path lengths within a homogenous (but not isothermal) material. Validation of the simulation was done using comparisons to established Monte Carlo simulations using constant properties, and a comparison to the Beer-Lambert law for temperature-variable properties. The simulation is able to accurately predict the thermal response of a system whose properties can vary with temperature. The difference in results between variable-property and constant property methods for the representative system of laser-heated silicon can become larger than 100K. This simulation will return more accurate results of optical irradiation absorption in a material which undergoes a large change in temperature. This increased accuracy in simulated results leads to better thermal predictions in living tissues and can provide enhanced planning and improved experimental and procedural outcomes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Ensemble positive unlabeled learning for disease gene identification.

PubMed

Yang, Peng; Li, Xiaoli; Chua, Hon-Nian; Kwoh, Chee-Keong; Ng, See-Kiong

2014-01-01

An increasing number of genes have been experimentally confirmed in recent years as causative genes to various human diseases. The newly available knowledge can be exploited by machine learning methods to discover additional unknown genes that are likely to be associated with diseases. In particular, positive unlabeled learning (PU learning) methods, which require only a positive training set P (confirmed disease genes) and an unlabeled set U (the unknown candidate genes) instead of a negative training set N, have been shown to be effective in uncovering new disease genes in the current scenario. Using only a single source of data for prediction can be susceptible to bias due to incompleteness and noise in the genomic data and a single machine learning predictor prone to bias caused by inherent limitations of individual methods. In this paper, we propose an effective PU learning framework that integrates multiple biological data sources and an ensemble of powerful machine learning classifiers for disease gene identification. Our proposed method integrates data from multiple biological sources for training PU learning classifiers. A novel ensemble-based PU learning method EPU is then used to integrate multiple PU learning classifiers to achieve accurate and robust disease gene predictions. Our evaluation experiments across six disease groups showed that EPU achieved significantly better results compared with various state-of-the-art prediction methods as well as ensemble learning classifiers. Through integrating multiple biological data sources for training and the outputs of an ensemble of PU learning classifiers for prediction, we are able to minimize the potential bias and errors in individual data sources and machine learning algorithms to achieve more accurate and robust disease gene predictions. In the future, our EPU method provides an effective framework to integrate the additional biological and computational resources for better disease gene predictions.

Comparison of techniques for correction of magnification of pelvic X-rays for hip surgery planning.

PubMed

The, Bertram; Kootstra, Johan W J; Hosman, Anton H; Verdonschot, Nico; Gerritsma, Carina L E; Diercks, Ron L

2007-12-01

The aim of this study was to develop an accurate method for correction of magnification of pelvic x-rays to enhance accuracy of hip surgery planning. All investigated methods aim at estimating the anteroposterior location of the hip joint in supine position to correctly position a reference object for correction of magnification. An existing method-which is currently being used in clinical practice in our clinics-is based on estimating the position of the hip joint by palpation of the greater trochanter. It is only moderately accurate and difficult to execute reliably in clinical practice. To develop a new method, 99 patients who already had a hip implant in situ were included; this enabled determining the true location of the hip joint deducted from the magnification of the prosthesis. Physical examination was used to obtain predictor variables possibly associated with the height of the hip joint. This included a simple dynamic hip joint examination to estimate the position of the center of rotation. Prediction equations were then constructed using regression analysis. The performance of these prediction equations was compared with the performance of the existing protocol. The mean absolute error in predicting the height of the hip joint center using the old method was 20 mm (range -79 mm to +46 mm). This was 11 mm for the new method (-32 mm to +39 mm). The prediction equation is: height (mm) = 34 + 1/2 abdominal circumference (cm). The newly developed prediction equation is a superior method for predicting the height of the hip joint center for correction of magnification of pelvic x-rays. We recommend its implementation in the departments of radiology and orthopedic surgery.

Specialized CFD Grid Generation Methods for Near-Field Sonic Boom Prediction

NASA Technical Reports Server (NTRS)

Park, Michael A.; Campbell, Richard L.; Elmiligui, Alaa; Cliff, Susan E.; Nayani, Sudheer N.

2014-01-01

Ongoing interest in analysis and design of low sonic boom supersonic transports re- quires accurate and ecient Computational Fluid Dynamics (CFD) tools. Specialized grid generation techniques are employed to predict near- eld acoustic signatures of these con- gurations. A fundamental examination of grid properties is performed including grid alignment with ow characteristics and element type. The issues a ecting the robustness of cylindrical surface extrusion are illustrated. This study will compare three methods in the extrusion family of grid generation methods that produce grids aligned with the freestream Mach angle. These methods are applied to con gurations from the First AIAA Sonic Boom Prediction Workshop.

Predictive and Experimental Approaches for Elucidating Protein–Protein Interactions and Quaternary Structures

PubMed Central

Nealon, John Oliver; Philomina, Limcy Seby

2017-01-01

The elucidation of protein–protein interactions is vital for determining the function and action of quaternary protein structures. Here, we discuss the difficulty and importance of establishing protein quaternary structure and review in vitro and in silico methods for doing so. Determining the interacting partner proteins of predicted protein structures is very time-consuming when using in vitro methods, this can be somewhat alleviated by use of predictive methods. However, developing reliably accurate predictive tools has proved to be difficult. We review the current state of the art in predictive protein interaction software and discuss the problem of scoring and therefore ranking predictions. Current community-based predictive exercises are discussed in relation to the growth of protein interaction prediction as an area within these exercises. We suggest a fusion of experimental and predictive methods that make use of sparse experimental data to determine higher resolution predicted protein interactions as being necessary to drive forward development. PMID:29206185

RaptorX-Angle: real-value prediction of protein backbone dihedral angles through a hybrid method of clustering and deep learning.

PubMed

Gao, Yujuan; Wang, Sheng; Deng, Minghua; Xu, Jinbo

2018-05-08

Protein dihedral angles provide a detailed description of protein local conformation. Predicted dihedral angles can be used to narrow down the conformational space of the whole polypeptide chain significantly, thus aiding protein tertiary structure prediction. However, direct angle prediction from sequence alone is challenging. In this article, we present a novel method (named RaptorX-Angle) to predict real-valued angles by combining clustering and deep learning. Tested on a subset of PDB25 and the targets in the latest two Critical Assessment of protein Structure Prediction (CASP), our method outperforms the existing state-of-art method SPIDER2 in terms of Pearson Correlation Coefficient (PCC) and Mean Absolute Error (MAE). Our result also shows approximately linear relationship between the real prediction errors and our estimated bounds. That is, the real prediction error can be well approximated by our estimated bounds. Our study provides an alternative and more accurate prediction of dihedral angles, which may facilitate protein structure prediction and functional study.

FragBag, an accurate representation of protein structure, retrieves structural neighbors from the entire PDB quickly and accurately.

PubMed

Budowski-Tal, Inbal; Nov, Yuval; Kolodny, Rachel

2010-02-23

Fast identification of protein structures that are similar to a specified query structure in the entire Protein Data Bank (PDB) is fundamental in structure and function prediction. We present FragBag: An ultrafast and accurate method for comparing protein structures. We describe a protein structure by the collection of its overlapping short contiguous backbone segments, and discretize this set using a library of fragments. Then, we succinctly represent the protein as a "bags-of-fragments"-a vector that counts the number of occurrences of each fragment-and measure the similarity between two structures by the similarity between their vectors. Our representation has two additional benefits: (i) it can be used to construct an inverted index, for implementing a fast structural search engine of the entire PDB, and (ii) one can specify a structure as a collection of substructures, without combining them into a single structure; this is valuable for structure prediction, when there are reliable predictions only of parts of the protein. We use receiver operating characteristic curve analysis to quantify the success of FragBag in identifying neighbor candidate sets in a dataset of over 2,900 structures. The gold standard is the set of neighbors found by six state of the art structural aligners. Our best FragBag library finds more accurate candidate sets than the three other filter methods: The SGM, PRIDE, and a method by Zotenko et al. More interestingly, FragBag performs on a par with the computationally expensive, yet highly trusted structural aligners STRUCTAL and CE.

Error correction in multi-fidelity molecular dynamics simulations using functional uncertainty quantification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reeve, Samuel Temple; Strachan, Alejandro, E-mail: strachan@purdue.edu

We use functional, Fréchet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities of interest with respect to the input functions as opposed to its parameters as is done in typical uncertainty quantification methods. We show that the functional sensitivity of the average potential energy and pressure in isothermal, isochoric MD simulations using Lennard–Jones two-body interactions can be used to accurately predict those properties for other interatomic potentials (with different functional forms) without re-running the simulations. This is demonstrated undermore » three different thermodynamic conditions, namely a crystal at room temperature, a liquid at ambient pressure, and a high pressure liquid. The method provides accurate predictions as long as the change in potential can be reasonably described to first order and does not significantly affect the region in phase space explored by the simulation. The functional uncertainty quantification approach can be used to estimate the uncertainties associated with constitutive models used in the simulation and to correct predictions if a more accurate representation becomes available.« less

Measurement of semiochemical release rates with a dedicated environmental control system

Treesearch

Heping Zhu; Harold W. Thistle; Christopher M. Ranger; Hongping Zhou; Brian L. Strom

2015-01-01

Insect semiochemical dispensers are commonly deployed under variable environmental conditions over a specified period. Predictions of their longevity are hampered by a lack of methods to accurately monitor and predict how primary variables affect semiochemical release rate. A system was constructed to precisely determine semiochemical release rates under...

Accurate De Novo Prediction of Protein Contact Map by Ultra-Deep Learning Model.

PubMed

Wang, Sheng; Sun, Siqi; Li, Zhen; Zhang, Renyu; Xu, Jinbo

2017-01-01

Protein contacts contain key information for the understanding of protein structure and function and thus, contact prediction from sequence is an important problem. Recently exciting progress has been made on this problem, but the predicted contacts for proteins without many sequence homologs is still of low quality and not very useful for de novo structure prediction. This paper presents a new deep learning method that predicts contacts by integrating both evolutionary coupling (EC) and sequence conservation information through an ultra-deep neural network formed by two deep residual neural networks. The first residual network conducts a series of 1-dimensional convolutional transformation of sequential features; the second residual network conducts a series of 2-dimensional convolutional transformation of pairwise information including output of the first residual network, EC information and pairwise potential. By using very deep residual networks, we can accurately model contact occurrence patterns and complex sequence-structure relationship and thus, obtain higher-quality contact prediction regardless of how many sequence homologs are available for proteins in question. Our method greatly outperforms existing methods and leads to much more accurate contact-assisted folding. Tested on 105 CASP11 targets, 76 past CAMEO hard targets, and 398 membrane proteins, the average top L long-range prediction accuracy obtained by our method, one representative EC method CCMpred and the CASP11 winner MetaPSICOV is 0.47, 0.21 and 0.30, respectively; the average top L/10 long-range accuracy of our method, CCMpred and MetaPSICOV is 0.77, 0.47 and 0.59, respectively. Ab initio folding using our predicted contacts as restraints but without any force fields can yield correct folds (i.e., TMscore>0.6) for 203 of the 579 test proteins, while that using MetaPSICOV- and CCMpred-predicted contacts can do so for only 79 and 62 of them, respectively. Our contact-assisted models also have much better quality than template-based models especially for membrane proteins. The 3D models built from our contact prediction have TMscore>0.5 for 208 of the 398 membrane proteins, while those from homology modeling have TMscore>0.5 for only 10 of them. Further, even if trained mostly by soluble proteins, our deep learning method works very well on membrane proteins. In the recent blind CAMEO benchmark, our fully-automated web server implementing this method successfully folded 6 targets with a new fold and only 0.3L-2.3L effective sequence homologs, including one β protein of 182 residues, one α+β protein of 125 residues, one α protein of 140 residues, one α protein of 217 residues, one α/β of 260 residues and one α protein of 462 residues. Our method also achieved the highest F1 score on free-modeling targets in the latest CASP (Critical Assessment of Structure Prediction), although it was not fully implemented back then. http://raptorx.uchicago.edu/ContactMap/.

Selecting Optimal Random Forest Predictive Models: A Case Study on Predicting the Spatial Distribution of Seabed Hardness

PubMed Central

Li, Jin; Tran, Maggie; Siwabessy, Justy

2016-01-01

Spatially continuous predictions of seabed hardness are important baseline environmental information for sustainable management of Australia’s marine jurisdiction. Seabed hardness is often inferred from multibeam backscatter data with unknown accuracy and can be inferred from underwater video footage at limited locations. In this study, we classified the seabed into four classes based on two new seabed hardness classification schemes (i.e., hard90 and hard70). We developed optimal predictive models to predict seabed hardness using random forest (RF) based on the point data of hardness classes and spatially continuous multibeam data. Five feature selection (FS) methods that are variable importance (VI), averaged variable importance (AVI), knowledge informed AVI (KIAVI), Boruta and regularized RF (RRF) were tested based on predictive accuracy. Effects of highly correlated, important and unimportant predictors on the accuracy of RF predictive models were examined. Finally, spatial predictions generated using the most accurate models were visually examined and analysed. This study confirmed that: 1) hard90 and hard70 are effective seabed hardness classification schemes; 2) seabed hardness of four classes can be predicted with a high degree of accuracy; 3) the typical approach used to pre-select predictive variables by excluding highly correlated variables needs to be re-examined; 4) the identification of the important and unimportant predictors provides useful guidelines for further improving predictive models; 5) FS methods select the most accurate predictive model(s) instead of the most parsimonious ones, and AVI and Boruta are recommended for future studies; and 6) RF is an effective modelling method with high predictive accuracy for multi-level categorical data and can be applied to ‘small p and large n’ problems in environmental sciences. Additionally, automated computational programs for AVI need to be developed to increase its computational efficiency and caution should be taken when applying filter FS methods in selecting predictive models. PMID:26890307

Selecting Optimal Random Forest Predictive Models: A Case Study on Predicting the Spatial Distribution of Seabed Hardness.

PubMed

Li, Jin; Tran, Maggie; Siwabessy, Justy

2016-01-01

Spatially continuous predictions of seabed hardness are important baseline environmental information for sustainable management of Australia's marine jurisdiction. Seabed hardness is often inferred from multibeam backscatter data with unknown accuracy and can be inferred from underwater video footage at limited locations. In this study, we classified the seabed into four classes based on two new seabed hardness classification schemes (i.e., hard90 and hard70). We developed optimal predictive models to predict seabed hardness using random forest (RF) based on the point data of hardness classes and spatially continuous multibeam data. Five feature selection (FS) methods that are variable importance (VI), averaged variable importance (AVI), knowledge informed AVI (KIAVI), Boruta and regularized RF (RRF) were tested based on predictive accuracy. Effects of highly correlated, important and unimportant predictors on the accuracy of RF predictive models were examined. Finally, spatial predictions generated using the most accurate models were visually examined and analysed. This study confirmed that: 1) hard90 and hard70 are effective seabed hardness classification schemes; 2) seabed hardness of four classes can be predicted with a high degree of accuracy; 3) the typical approach used to pre-select predictive variables by excluding highly correlated variables needs to be re-examined; 4) the identification of the important and unimportant predictors provides useful guidelines for further improving predictive models; 5) FS methods select the most accurate predictive model(s) instead of the most parsimonious ones, and AVI and Boruta are recommended for future studies; and 6) RF is an effective modelling method with high predictive accuracy for multi-level categorical data and can be applied to 'small p and large n' problems in environmental sciences. Additionally, automated computational programs for AVI need to be developed to increase its computational efficiency and caution should be taken when applying filter FS methods in selecting predictive models.

Hybrid experimental/analytical models of structural dynamics - Creation and use for predictions

NASA Technical Reports Server (NTRS)

Balmes, Etienne

1993-01-01

An original complete methodology for the construction of predictive models of damped structural vibrations is introduced. A consistent definition of normal and complex modes is given which leads to an original method to accurately identify non-proportionally damped normal mode models. A new method to create predictive hybrid experimental/analytical models of damped structures is introduced, and the ability of hybrid models to predict the response to system configuration changes is discussed. Finally a critical review of the overall methodology is made by application to the case of the MIT/SERC interferometer testbed.

WegoLoc: accurate prediction of protein subcellular localization using weighted Gene Ontology terms.

PubMed

Chi, Sang-Mun; Nam, Dougu

2012-04-01

We present an accurate and fast web server, WegoLoc for predicting subcellular localization of proteins based on sequence similarity and weighted Gene Ontology (GO) information. A term weighting method in the text categorization process is applied to GO terms for a support vector machine classifier. As a result, WegoLoc surpasses the state-of-the-art methods for previously used test datasets. WegoLoc supports three eukaryotic kingdoms (animals, fungi and plants) and provides human-specific analysis, and covers several sets of cellular locations. In addition, WegoLoc provides (i) multiple possible localizations of input protein(s) as well as their corresponding probability scores, (ii) weights of GO terms representing the contribution of each GO term in the prediction, and (iii) a BLAST E-value for the best hit with GO terms. If the similarity score does not meet a given threshold, an amino acid composition-based prediction is applied as a backup method. WegoLoc and User's guide are freely available at the website http://www.btool.org/WegoLoc smchiks@ks.ac.kr; dougnam@unist.ac.kr Supplementary data is available at http://www.btool.org/WegoLoc.

Accurate predictions of iron redox state in silicate glasses: A multivariate approach using X-ray absorption spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dyar, M. Darby; McCanta, Molly; Breves, Elly

2016-03-01

Pre-edge features in the K absorption edge of X-ray absorption spectra are commonly used to predict Fe3+ valence state in silicate glasses. However, this study shows that using the entire spectral region from the pre-edge into the extended X-ray absorption fine-structure region provides more accurate results when combined with multivariate analysis techniques. The least absolute shrinkage and selection operator (lasso) regression technique yields %Fe3+ values that are accurate to ±3.6% absolute when the full spectral region is employed. This method can be used across a broad range of glass compositions, is easily automated, and is demonstrated to yield accurate resultsmore » from different synchrotrons. It will enable future studies involving X-ray mapping of redox gradients on standard thin sections at 1 × 1 μm pixel sizes.« less

Accurate predictions of iron redox state in silicate glasses: A multivariate approach using X-ray absorption spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dyar, M. Darby; McCanta, Molly; Breves, Elly

2016-03-01

Pre-edge features in the K absorption edge of X-ray absorption spectra are commonly used to predict Fe 3+ valence state in silicate glasses. However, this study shows that using the entire spectral region from the pre-edge into the extended X-ray absorption fine-structure region provides more accurate results when combined with multivariate analysis techniques. The least absolute shrinkage and selection operator (lasso) regression technique yields %Fe 3+ values that are accurate to ±3.6% absolute when the full spectral region is employed. This method can be used across a broad range of glass compositions, is easily automated, and is demonstrated to yieldmore » accurate results from different synchrotrons. It will enable future studies involving X-ray mapping of redox gradients on standard thin sections at 1 × 1 μm pixel sizes.« less

Estimation of state and material properties during heat-curing molding of composite materials using data assimilation: A numerical study.

PubMed

Matsuzaki, Ryosuke; Tachikawa, Takeshi; Ishizuka, Junya

2018-03-01

Accurate simulations of carbon fiber-reinforced plastic (CFRP) molding are vital for the development of high-quality products. However, such simulations are challenging and previous attempts to improve the accuracy of simulations by incorporating the data acquired from mold monitoring have not been completely successful. Therefore, in the present study, we developed a method to accurately predict various CFRP thermoset molding characteristics based on data assimilation, a process that combines theoretical and experimental values. The degree of cure as well as temperature and thermal conductivity distributions during the molding process were estimated using both temperature data and numerical simulations. An initial numerical experiment demonstrated that the internal mold state could be determined solely from the surface temperature values. A subsequent numerical experiment to validate this method showed that estimations based on surface temperatures were highly accurate in the case of degree of cure and internal temperature, although predictions of thermal conductivity were more difficult.

Monitoring of Batch Industrial Crystallization with Growth, Nucleation, and Agglomeration. Part 1: Modeling with Method of Characteristics.

PubMed

Porru, Marcella; Özkan, Leyla

2017-05-24

This paper develops a new simulation model for crystal size distribution dynamics in industrial batch crystallization. The work is motivated by the necessity of accurate prediction models for online monitoring purposes. The proposed numerical scheme is able to handle growth, nucleation, and agglomeration kinetics by means of the population balance equation and the method of characteristics. The former offers a detailed description of the solid phase evolution, while the latter provides an accurate and efficient numerical solution. In particular, the accuracy of the prediction of the agglomeration kinetics, which cannot be ignored in industrial crystallization, has been assessed by comparing it with solutions in the literature. The efficiency of the solution has been tested on a simulation of a seeded flash cooling batch process. Since the proposed numerical scheme can accurately simulate the system behavior more than hundred times faster than the batch duration, it is suitable for online applications such as process monitoring tools based on state estimators.

Monitoring of Batch Industrial Crystallization with Growth, Nucleation, and Agglomeration. Part 1: Modeling with Method of Characteristics

PubMed Central

2017-01-01

This paper develops a new simulation model for crystal size distribution dynamics in industrial batch crystallization. The work is motivated by the necessity of accurate prediction models for online monitoring purposes. The proposed numerical scheme is able to handle growth, nucleation, and agglomeration kinetics by means of the population balance equation and the method of characteristics. The former offers a detailed description of the solid phase evolution, while the latter provides an accurate and efficient numerical solution. In particular, the accuracy of the prediction of the agglomeration kinetics, which cannot be ignored in industrial crystallization, has been assessed by comparing it with solutions in the literature. The efficiency of the solution has been tested on a simulation of a seeded flash cooling batch process. Since the proposed numerical scheme can accurately simulate the system behavior more than hundred times faster than the batch duration, it is suitable for online applications such as process monitoring tools based on state estimators. PMID:28603342

Sub-Model Partial Least Squares for Improved Accuracy in Quantitative Laser Induced Breakdown Spectroscopy

NASA Astrophysics Data System (ADS)

Anderson, R. B.; Clegg, S. M.; Frydenvang, J.

2015-12-01

One of the primary challenges faced by the ChemCam instrument on the Curiosity Mars rover is developing a regression model that can accurately predict the composition of the wide range of target types encountered (basalts, calcium sulfate, feldspar, oxides, etc.). The original calibration used 69 rock standards to train a partial least squares (PLS) model for each major element. By expanding the suite of calibration samples to >400 targets spanning a wider range of compositions, the accuracy of the model was improved, but some targets with "extreme" compositions (e.g. pure minerals) were still poorly predicted. We have therefore developed a simple method, referred to as "submodel PLS", to improve the performance of PLS across a wide range of target compositions. In addition to generating a "full" (0-100 wt.%) PLS model for the element of interest, we also generate several overlapping submodels (e.g. for SiO2, we generate "low" (0-50 wt.%), "mid" (30-70 wt.%), and "high" (60-100 wt.%) models). The submodels are generally more accurate than the "full" model for samples within their range because they are able to adjust for matrix effects that are specific to that range. To predict the composition of an unknown target, we first predict the composition with the submodels and the "full" model. Then, based on the predicted composition from the "full" model, the appropriate submodel prediction can be used (e.g. if the full model predicts a low composition, use the "low" model result, which is likely to be more accurate). For samples with "full" predictions that occur in a region of overlap between submodels, the submodel predictions are "blended" using a simple linear weighted sum. The submodel PLS method shows improvements in most of the major elements predicted by ChemCam and reduces the occurrence of negative predictions for low wt.% targets. Submodel PLS is currently being used in conjunction with ICA regression for the major element compositions of ChemCam data.

Practical theories for service life prediction of critical aerospace structural components

NASA Technical Reports Server (NTRS)

Ko, William L.; Monaghan, Richard C.; Jackson, Raymond H.

1992-01-01

A new second-order theory was developed for predicting the service lives of aerospace structural components. The predictions based on this new theory were compared with those based on the Ko first-order theory and the classical theory of service life predictions. The new theory gives very accurate service life predictions. An equivalent constant-amplitude stress cycle method was proposed for representing the random load spectrum for crack growth calculations. This method predicts the most conservative service life. The proposed use of minimum detectable crack size, instead of proof load established crack size as an initial crack size for crack growth calculations, could give a more realistic service life.

An integrated Navier-Stokes - full potential - free wake method for rotor flows

NASA Astrophysics Data System (ADS)

Berkman, Mert Enis

1998-12-01

The strong wake shed from rotary wings interacts with almost all components of the aircraft, and alters the flow field thus causing performance and noise problems. Understanding and modeling the behavior of this wake, and its effect on the aerodynamics and acoustics of helicopters have remained as challenges. This vortex wake and its effect should be accurately accounted for in any technique that aims to predict rotor flow field and performance. In this study, an advanced and efficient computational technique for predicting three-dimensional unsteady viscous flows over isolated helicopter rotors in hover and in forward flight is developed. In this hybrid technique, the advantages of various existing methods have been combined to accurately and efficiently study rotor flows with a single numerical method. The flow field is viewed in three parts: (i) an inner zone surrounding each blade where the wake and viscous effects are numerically captured, (ii) an outer zone away from the blades where wake is modeled, and (iii) a Lagrangean wake which induces wake effects in the outer zone. This technique was coded in a flow solver and compared with experimental data for hovering and advancing rotors including a two-bladed rotor, the UH-60A rotor and a tapered tip rotor. Detailed surface pressure, integrated thrust and torque, sectional thrust, and tip vortex position predictions compared favorably against experimental data. Results indicated that the hybrid solver provided accurate flow details and performance information typically in one-half to one-eighth cost of complete Navier-Stokes methods.

Methods to calibrate and scale axial distances in confocal microscopy as a function of refractive index.

PubMed

Besseling, T H; Jose, J; Van Blaaderen, A

2015-02-01

Accurate distance measurement in 3D confocal microscopy is important for quantitative analysis, volume visualization and image restoration. However, axial distances can be distorted by both the point spread function (PSF) and by a refractive-index mismatch between the sample and immersion liquid, which are difficult to separate. Additionally, accurate calibration of the axial distances in confocal microscopy remains cumbersome, although several high-end methods exist. In this paper we present two methods to calibrate axial distances in 3D confocal microscopy that are both accurate and easily implemented. With these methods, we measured axial scaling factors as a function of refractive-index mismatch for high-aperture confocal microscopy imaging. We found that our scaling factors are almost completely linearly dependent on refractive index and that they were in good agreement with theoretical predictions that take the full vectorial properties of light into account. There was however a strong deviation with the theoretical predictions using (high-angle) geometrical optics, which predict much lower scaling factors. As an illustration, we measured the PSF of a correctly calibrated point-scanning confocal microscope and showed that a nearly index-matched, micron-sized spherical object is still significantly elongated due to this PSF, which signifies that care has to be taken when determining axial calibration or axial scaling using such particles. © 2014 The Authors Journal of Microscopy published by John Wiley & Sons Ltd on behalf of Royal Microscopical Society.

Summary of Data from the First AIAA CFD Drag Prediction Workshop

NASA Technical Reports Server (NTRS)

Levy, David W.; Zickuhr, Tom; Vassberg, John; Agrawal, Shreekant; Wahls, Richard A.; Pirzadeh, Shahyar; Hemsch, Michael J.

2002-01-01

The results from the first AIAA CFD Drag Prediction Workshop are summarized. The workshop was designed specifically to assess the state-of-the-art of computational fluid dynamics methods for force and moment prediction. An impartial forum was provided to evaluate the effectiveness of existing computer codes and modeling techniques, and to identify areas needing additional research and development. The subject of the study was the DLR-F4 wing-body configuration, which is representative of transport aircraft designed for transonic flight. Specific test cases were required so that valid comparisons could be made. Optional test cases included constant-C(sub L) drag-rise predictions typically used in airplane design by industry. Results are compared to experimental data from three wind tunnel tests. A total of 18 international participants using 14 different codes submitted data to the workshop. No particular grid type or turbulence model was more accurate, when compared to each other, or to wind tunnel data. Most of the results overpredicted C(sub Lo) and C(sub Do), but induced drag (dC(sub D)/dC(sub L)(exp 2)) agreed fairly well. Drag rise at high Mach number was underpredicted, however, especially at high C(sub L). On average, the drag data were fairly accurate, but the scatter was greater than desired. The results show that well-validated Reynolds-Averaged Navier-Stokes CFD methods are sufficiently accurate to make design decisions based on predicted drag.

Bridging the gap between computation and clinical biology: validation of cable theory in humans

PubMed Central

Finlay, Malcolm C.; Xu, Lei; Taggart, Peter; Hanson, Ben; Lambiase, Pier D.

2013-01-01

Introduction: Computerized simulations of cardiac activity have significantly contributed to our understanding of cardiac electrophysiology, but techniques of simulations based on patient-acquired data remain in their infancy. We sought to integrate data acquired from human electrophysiological studies into patient-specific models, and validated this approach by testing whether electrophysiological responses to sequential premature stimuli could be predicted in a quantitatively accurate manner. Methods: Eleven patients with structurally normal hearts underwent electrophysiological studies. Semi-automated analysis was used to reconstruct activation and repolarization dynamics for each electrode. This S2 extrastimuli data was used to inform individualized models of cardiac conduction, including a novel derivation of conduction velocity restitution. Activation dynamics of multiple premature extrastimuli were then predicted from this model and compared against measured patient data as well as data derived from the ten-Tusscher cell-ionic model. Results: Activation dynamics following a premature S3 were significantly different from those after an S2. Patient specific models demonstrated accurate prediction of the S3 activation wave, (Pearson's R2 = 0.90, median error 4%). Examination of the modeled conduction dynamics allowed inferences into the spatial dispersion of activation delay. Further validation was performed against data from the ten-Tusscher cell-ionic model, with our model accurately recapitulating predictions of repolarization times (R2 = 0.99). Conclusions: Simulations based on clinically acquired data can be used to successfully predict complex activation patterns following sequential extrastimuli. Such modeling techniques may be useful as a method of incorporation of clinical data into predictive models. PMID:24027527

The development of a plant risk evaluation (PRE) tool for assessing the invasive potential of ornamental plants.

PubMed

Conser, Christiana; Seebacher, Lizbeth; Fujino, David W; Reichard, Sarah; DiTomaso, Joseph M

2015-01-01

Weed Risk Assessment (WRA) methods for evaluating invasiveness in plants have evolved rapidly in the last two decades. Many WRA tools exist, but none were specifically designed to screen ornamental plants prior to being released into the environment. To be accepted as a tool to evaluate ornamental plants for the nursery industry, it is critical that a WRA tool accurately predicts non-invasiveness without falsely categorizing them as invasive. We developed a new Plant Risk Evaluation (PRE) tool for ornamental plants. The 19 questions in the final PRE tool were narrowed down from 56 original questions from existing WRA tools. We evaluated the 56 WRA questions by screening 21 known invasive and 14 known non-invasive ornamental plants. After statistically comparing the predictability of each question and the frequency the question could be answered for both invasive and non-invasive species, we eliminated questions that provided no predictive power, were irrelevant in our current model, or could not be answered reliably at a high enough percentage. We also combined many similar questions. The final 19 remaining PRE questions were further tested for accuracy using 56 additional known invasive plants and 36 known non-invasive ornamental species. The resulting evaluation demonstrated that when "needs further evaluation" classifications were not included, the accuracy of the model was 100% for both predicting invasiveness and non-invasiveness. When "needs further evaluation" classifications were included as either false positive or false negative, the model was still 93% accurate in predicting invasiveness and 97% accurate in predicting non-invasiveness, with an overall accuracy of 95%. We conclude that the PRE tool should not only provide growers with a method to accurately screen their current stock and potential new introductions, but also increase the probability of the tool being accepted for use by the industry as the basis for a nursery certification program.

The Development of a Plant Risk Evaluation (PRE) Tool for Assessing the Invasive Potential of Ornamental Plants

PubMed Central

Conser, Christiana; Seebacher, Lizbeth; Fujino, David W.; Reichard, Sarah; DiTomaso, Joseph M.

2015-01-01

Weed Risk Assessment (WRA) methods for evaluating invasiveness in plants have evolved rapidly in the last two decades. Many WRA tools exist, but none were specifically designed to screen ornamental plants prior to being released into the environment. To be accepted as a tool to evaluate ornamental plants for the nursery industry, it is critical that a WRA tool accurately predicts non-invasiveness without falsely categorizing them as invasive. We developed a new Plant Risk Evaluation (PRE) tool for ornamental plants. The 19 questions in the final PRE tool were narrowed down from 56 original questions from existing WRA tools. We evaluated the 56 WRA questions by screening 21 known invasive and 14 known non-invasive ornamental plants. After statistically comparing the predictability of each question and the frequency the question could be answered for both invasive and non-invasive species, we eliminated questions that provided no predictive power, were irrelevant in our current model, or could not be answered reliably at a high enough percentage. We also combined many similar questions. The final 19 remaining PRE questions were further tested for accuracy using 56 additional known invasive plants and 36 known non-invasive ornamental species. The resulting evaluation demonstrated that when “needs further evaluation” classifications were not included, the accuracy of the model was 100% for both predicting invasiveness and non-invasiveness. When “needs further evaluation” classifications were included as either false positive or false negative, the model was still 93% accurate in predicting invasiveness and 97% accurate in predicting non-invasiveness, with an overall accuracy of 95%. We conclude that the PRE tool should not only provide growers with a method to accurately screen their current stock and potential new introductions, but also increase the probability of the tool being accepted for use by the industry as the basis for a nursery certification program. PMID:25803830

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kwon, Deukwoo; Little, Mark P.; Miller, Donald L.

Purpose: To determine more accurate regression formulas for estimating peak skin dose (PSD) from reference air kerma (RAK) or kerma-area product (KAP). Methods: After grouping of the data from 21 procedures into 13 clinically similar groups, assessments were made of optimal clustering using the Bayesian information criterion to obtain the optimal linear regressions of (log-transformed) PSD vs RAK, PSD vs KAP, and PSD vs RAK and KAP. Results: Three clusters of clinical groups were optimal in regression of PSD vs RAK, seven clusters of clinical groups were optimal in regression of PSD vs KAP, and six clusters of clinical groupsmore » were optimal in regression of PSD vs RAK and KAP. Prediction of PSD using both RAK and KAP is significantly better than prediction of PSD with either RAK or KAP alone. The regression of PSD vs RAK provided better predictions of PSD than the regression of PSD vs KAP. The partial-pooling (clustered) method yields smaller mean squared errors compared with the complete-pooling method.Conclusion: PSD distributions for interventional radiology procedures are log-normal. Estimates of PSD derived from RAK and KAP jointly are most accurate, followed closely by estimates derived from RAK alone. Estimates of PSD derived from KAP alone are the least accurate. Using a stochastic search approach, it is possible to cluster together certain dissimilar types of procedures to minimize the total error sum of squares.« less

CisMapper: predicting regulatory interactions from transcription factor ChIP-seq data

PubMed Central

O'Connor, Timothy; Bodén, Mikael

2017-01-01

Abstract Identifying the genomic regions and regulatory factors that control the transcription of genes is an important, unsolved problem. The current method of choice predicts transcription factor (TF) binding sites using chromatin immunoprecipitation followed by sequencing (ChIP-seq), and then links the binding sites to putative target genes solely on the basis of the genomic distance between them. Evidence from chromatin conformation capture experiments shows that this approach is inadequate due to long-distance regulation via chromatin looping. We present CisMapper, which predicts the regulatory targets of a TF using the correlation between a histone mark at the TF's bound sites and the expression of each gene across a panel of tissues. Using both chromatin conformation capture and differential expression data, we show that CisMapper is more accurate at predicting the target genes of a TF than the distance-based approaches currently used, and is particularly advantageous for predicting the long-range regulatory interactions typical of tissue-specific gene expression. CisMapper also predicts which TF binding sites regulate a given gene more accurately than using genomic distance. Unlike distance-based methods, CisMapper can predict which transcription start site of a gene is regulated by a particular binding site of the TF. PMID:28204599

Predicting plant biomass accumulation from image-derived parameters

PubMed Central

Chen, Dijun; Shi, Rongli; Pape, Jean-Michel; Neumann, Kerstin; Graner, Andreas; Chen, Ming; Klukas, Christian

2018-01-01

Abstract Background Image-based high-throughput phenotyping technologies have been rapidly developed in plant science recently, and they provide a great potential to gain more valuable information than traditionally destructive methods. Predicting plant biomass is regarded as a key purpose for plant breeders and ecologists. However, it is a great challenge to find a predictive biomass model across experiments. Results In the present study, we constructed 4 predictive models to examine the quantitative relationship between image-based features and plant biomass accumulation. Our methodology has been applied to 3 consecutive barley (Hordeum vulgare) experiments with control and stress treatments. The results proved that plant biomass can be accurately predicted from image-based parameters using a random forest model. The high prediction accuracy based on this model will contribute to relieving the phenotyping bottleneck in biomass measurement in breeding applications. The prediction performance is still relatively high across experiments under similar conditions. The relative contribution of individual features for predicting biomass was further quantified, revealing new insights into the phenotypic determinants of the plant biomass outcome. Furthermore, methods could also be used to determine the most important image-based features related to plant biomass accumulation, which would be promising for subsequent genetic mapping to uncover the genetic basis of biomass. Conclusions We have developed quantitative models to accurately predict plant biomass accumulation from image data. We anticipate that the analysis results will be useful to advance our views of the phenotypic determinants of plant biomass outcome, and the statistical methods can be broadly used for other plant species. PMID:29346559

The photoload sampling technique: estimating surface fuel loadings from downward-looking photographs of synthetic fuelbeds

Treesearch

Robert E. Keane; Laura J. Dickinson

2007-01-01

Fire managers need better estimates of fuel loading so they can more accurately predict the potential fire behavior and effects of alternative fuel and ecosystem restoration treatments. This report presents a new fuel sampling method, called the photoload sampling technique, to quickly and accurately estimate loadings for six common surface fuel components (1 hr, 10 hr...

Parameterizing Coefficients of a POD-Based Dynamical System

NASA Technical Reports Server (NTRS)

Kalb, Virginia L.

2010-01-01

A method of parameterizing the coefficients of a dynamical system based of a proper orthogonal decomposition (POD) representing the flow dynamics of a viscous fluid has been introduced. (A brief description of POD is presented in the immediately preceding article.) The present parameterization method is intended to enable construction of the dynamical system to accurately represent the temporal evolution of the flow dynamics over a range of Reynolds numbers. The need for this or a similar method arises as follows: A procedure that includes direct numerical simulation followed by POD, followed by Galerkin projection to a dynamical system has been proven to enable representation of flow dynamics by a low-dimensional model at the Reynolds number of the simulation. However, a more difficult task is to obtain models that are valid over a range of Reynolds numbers. Extrapolation of low-dimensional models by use of straightforward Reynolds-number-based parameter continuation has proven to be inadequate for successful prediction of flows. A key part of the problem of constructing a dynamical system to accurately represent the temporal evolution of the flow dynamics over a range of Reynolds numbers is the problem of understanding and providing for the variation of the coefficients of the dynamical system with the Reynolds number. Prior methods do not enable capture of temporal dynamics over ranges of Reynolds numbers in low-dimensional models, and are not even satisfactory when large numbers of modes are used. The basic idea of the present method is to solve the problem through a suitable parameterization of the coefficients of the dynamical system. The parameterization computations involve utilization of the transfer of kinetic energy between modes as a function of Reynolds number. The thus-parameterized dynamical system accurately predicts the flow dynamics and is applicable to a range of flow problems in the dynamical regime around the Hopf bifurcation. Parameter-continuation software can be used on the parameterized dynamical system to derive a bifurcation diagram that accurately predicts the temporal flow behavior.

Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: organic carbon

NASA Astrophysics Data System (ADS)

Dillner, A. M.; Takahama, S.

2014-11-01

Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, the organic carbon concentration is measured using thermal methods such as Thermal-Optical Reflectance (TOR) from quartz fiber filters. Here, methods are presented whereby Fourier Transform Infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters are used to accurately predict TOR OC. Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filters. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites sampled during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to artifact-corrected TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date which leads to precise and accurate OC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), low bias (0.02 μg m-3, all μg m-3 values based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision and accuracy to collocated TOR measurements. FT-IR spectra are also divided into calibration and test sets by OC mass and by OM / OC which reflects the organic composition of the particulate matter and is obtained from organic functional group composition; this division also leads to precise and accurate OC predictions. Low OC concentrations have higher bias and normalized error due to TOR analytical errors and artifact correction errors, not due to the range of OC mass of the samples in the calibration set. However, samples with low OC mass can be used to predict samples with high OC mass indicating that the calibration is linear. Using samples in the calibration set that have a different OM / OC or ammonium / OC distributions than the test set leads to only a modest increase in bias and normalized error in the predicted samples. We conclude that FT-IR analysis with partial least squares regression is a robust method for accurately predicting TOR OC in IMPROVE network samples; providing complementary information to the organic functional group composition and organic aerosol mass estimated previously from the same set of sample spectra (Ruthenburg et al., 2014).

Retrospective forecasting of the 2010-2014 Melbourne influenza seasons using multiple surveillance systems.

PubMed

Moss, R; Zarebski, A; Dawson, P; McCAW, J M

2017-01-01

Accurate forecasting of seasonal influenza epidemics is of great concern to healthcare providers in temperate climates, since these epidemics vary substantially in their size, timing and duration from year to year, making it a challenge to deliver timely and proportionate responses. Previous studies have shown that Bayesian estimation techniques can accurately predict when an influenza epidemic will peak many weeks in advance, and we have previously tailored these methods for metropolitan Melbourne (Australia) and Google Flu Trends data. Here we extend these methods to clinical observation and laboratory-confirmation data for Melbourne, on the grounds that these data sources provide more accurate characterizations of influenza activity. We show that from each of these data sources we can accurately predict the timing of the epidemic peak 4-6 weeks in advance. We also show that making simultaneous use of multiple surveillance systems to improve forecast skill remains a fundamental challenge. Disparate systems provide complementary characterizations of disease activity, which may or may not be comparable, and it is unclear how a 'ground truth' for evaluating forecasts against these multiple characterizations might be defined. These findings are a significant step towards making optimal use of routine surveillance data for outbreak forecasting.

Improving Photometric Redshifts for Hyper Suprime-Cam

NASA Astrophysics Data System (ADS)

Speagle, Josh S.; Leauthaud, Alexie; Eisenstein, Daniel; Bundy, Kevin; Capak, Peter L.; Leistedt, Boris; Masters, Daniel C.; Mortlock, Daniel; Peiris, Hiranya; HSC Photo-z Team; HSC Weak Lensing Team

2017-01-01

Deriving accurate photometric redshift (photo-z) probability distribution functions (PDFs) are crucial science components for current and upcoming large-scale surveys. We outline how rigorous Bayesian inference and machine learning can be combined to quickly derive joint photo-z PDFs to individual galaxies and their parent populations. Using the first 170 deg^2 of data from the ongoing Hyper Suprime-Cam survey, we demonstrate our method is able to generate accurate predictions and reliable credible intervals over ~370k high-quality redshifts. We then use galaxy-galaxy lensing to empirically validate our predicted photo-z's over ~14M objects, finding a robust signal.

Regge calculus and observations. II. Further applications.

NASA Astrophysics Data System (ADS)

Williams, Ruth M.; Ellis, G. F. R.

1984-11-01

The method, developed in an earlier paper, for tracing geodesies of particles and light rays through Regge calculus space-times, is applied to a number of problems in the Schwarzschild geometry. It is possible to obtain accurate predictions of light bending by taking sufficiently small Regge blocks. Calculations of perihelion precession, Thomas precession, and the distortion of a ball of fluid moving on a geodesic can also show good agreement with the analytic solution. However difficulties arise in obtaining accurate predictions for general orbits in these space-times. Applications to other problems in general relativity are discussed briefly.

Neural network based short-term load forecasting using weather compensation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chow, T.W.S.; Leung, C.T.

This paper presents a novel technique for electric load forecasting based on neural weather compensation. The proposed method is a nonlinear generalization of Box and Jenkins approach for nonstationary time-series prediction. A weather compensation neural network is implemented for one-day ahead electric load forecasting. The weather compensation neural network can accurately predict the change of actual electric load consumption from the previous day. The results, based on Hong Kong Island historical load demand, indicate that this methodology is capable of providing a more accurate load forecast with a 0.9% reduction in forecast error.

Molecular simulation of the thermophysical properties and phase behaviour of impure CO2 relevant to CCS.

PubMed

Cresswell, Alexander J; Wheatley, Richard J; Wilkinson, Richard D; Graham, Richard S

2016-10-20

Impurities from the CCS chain can greatly influence the physical properties of CO 2 . This has important design, safety and cost implications for the compression, transport and storage of CO 2 . There is an urgent need to understand and predict the properties of impure CO 2 to assist with CCS implementation. However, CCS presents demanding modelling requirements. A suitable model must both accurately and robustly predict CO 2 phase behaviour over a wide range of temperatures and pressures, and maintain that predictive power for CO 2 mixtures with numerous, mutually interacting chemical species. A promising technique to address this task is molecular simulation. It offers a molecular approach, with foundations in firmly established physical principles, along with the potential to predict the wide range of physical properties required for CCS. The quality of predictions from molecular simulation depends on accurate force-fields to describe the interactions between CO 2 and other molecules. Unfortunately, there is currently no universally applicable method to obtain force-fields suitable for molecular simulation. In this paper we present two methods of obtaining force-fields: the first being semi-empirical and the second using ab initio quantum-chemical calculations. In the first approach we optimise the impurity force-field against measurements of the phase and pressure-volume behaviour of CO 2 binary mixtures with N 2 , O 2 , Ar and H 2 . A gradient-free optimiser allows us to use the simulation itself as the underlying model. This leads to accurate and robust predictions under conditions relevant to CCS. In the second approach we use quantum-chemical calculations to produce ab initio evaluations of the interactions between CO 2 and relevant impurities, taking N 2 as an exemplar. We use a modest number of these calculations to train a machine-learning algorithm, known as a Gaussian process, to describe these data. The resulting model is then able to accurately predict a much broader set of ab initio force-field calculations at comparatively low numerical cost. Although our method is not yet ready to be implemented in a molecular simulation, we outline the necessary steps here. Such simulations have the potential to deliver first-principles simulation of the thermodynamic properties of impure CO 2 , without fitting to experimental data.

PHOENIX: a scoring function for affinity prediction derived using high-resolution crystal structures and calorimetry measurements.

PubMed

Tang, Yat T; Marshall, Garland R

2011-02-28

Binding affinity prediction is one of the most critical components to computer-aided structure-based drug design. Despite advances in first-principle methods for predicting binding affinity, empirical scoring functions that are fast and only relatively accurate are still widely used in structure-based drug design. With the increasing availability of X-ray crystallographic structures in the Protein Data Bank and continuing application of biophysical methods such as isothermal titration calorimetry to measure thermodynamic parameters contributing to binding free energy, sufficient experimental data exists that scoring functions can now be derived by separating enthalpic (ΔH) and entropic (TΔS) contributions to binding free energy (ΔG). PHOENIX, a scoring function to predict binding affinities of protein-ligand complexes, utilizes the increasing availability of experimental data to improve binding affinity predictions by the following: model training and testing using high-resolution crystallographic data to minimize structural noise, independent models of enthalpic and entropic contributions fitted to thermodynamic parameters assumed to be thermodynamically biased to calculate binding free energy, use of shape and volume descriptors to better capture entropic contributions. A set of 42 descriptors and 112 protein-ligand complexes were used to derive functions using partial least-squares for change of enthalpy (ΔH) and change of entropy (TΔS) to calculate change of binding free energy (ΔG), resulting in a predictive r2 (r(pred)2) of 0.55 and a standard error (SE) of 1.34 kcal/mol. External validation using the 2009 version of the PDBbind "refined set" (n = 1612) resulted in a Pearson correlation coefficient (R(p)) of 0.575 and a mean error (ME) of 1.41 pK(d). Enthalpy and entropy predictions were of limited accuracy individually. However, their difference resulted in a relatively accurate binding free energy. While the development of an accurate and applicable scoring function was an objective of this study, the main focus was evaluation of the use of high-resolution X-ray crystal structures with high-quality thermodynamic parameters from isothermal titration calorimetry for scoring function development. With the increasing application of structure-based methods in molecular design, this study suggests that using high-resolution crystal structures, separating enthalpy and entropy contributions to binding free energy, and including descriptors to better capture entropic contributions may prove to be effective strategies toward rapid and accurate calculation of binding affinity.

Toward structure prediction of cyclic peptides.

PubMed

Yu, Hongtao; Lin, Yu-Shan

2015-02-14

Cyclic peptides are a promising class of molecules that can be used to target specific protein-protein interactions. A computational method to accurately predict their structures would substantially advance the development of cyclic peptides as modulators of protein-protein interactions. Here, we develop a computational method that integrates bias-exchange metadynamics simulations, a Boltzmann reweighting scheme, dihedral principal component analysis and a modified density peak-based cluster analysis to provide a converged structural description for cyclic peptides. Using this method, we evaluate the performance of a number of popular protein force fields on a model cyclic peptide. All the tested force fields seem to over-stabilize the α-helix and PPII/β regions in the Ramachandran plot, commonly populated by linear peptides and proteins. Our findings suggest that re-parameterization of a force field that well describes the full Ramachandran plot is necessary to accurately model cyclic peptides.

Measurement Of Trailing Edge Noise using Directional Array and Coherent Output Power Methods

NASA Technical Reports Server (NTRS)

Hutcheson, Florence V.; Brooks, Thomas F.

2002-01-01

The use of a directional array of microphones for the measurement of trailing edge (TE) noise is described. The capabilities of this method are evaluated via measurements of TE noise from a NACA 63-215 airfoil model and from a cylindrical rod. This TE noise measurement approach is compared to one that is based on the cross spectral analysis of output signals from a pair of microphones (COP method). Advantages and limitations of both methods are examined. It is shown that the microphone array can accurately measures TE noise and captures its two-dimensional characteristic over a large frequency range for any TE configuration as long as noise contamination from extraneous sources is within bounds. The COP method is shown to also accurately measure TE noise but over a more limited frequency range that narrows for increased TE thickness. Finally, the applicability and generality of an airfoil self-noise prediction method was evaluated via comparison to the experimental data obtained using the COP and array measurement methods. The predicted and experimental results are shown to agree over large frequency ranges.

Building a Better Fragment Library for De Novo Protein Structure Prediction

PubMed Central

de Oliveira, Saulo H. P.; Shi, Jiye; Deane, Charlotte M.

2015-01-01

Fragment-based approaches are the current standard for de novo protein structure prediction. These approaches rely on accurate and reliable fragment libraries to generate good structural models. In this work, we describe a novel method for structure fragment library generation and its application in fragment-based de novo protein structure prediction. The importance of correct testing procedures in assessing the quality of fragment libraries is demonstrated. In particular, the exclusion of homologs to the target from the libraries to correctly simulate a de novo protein structure prediction scenario, something which surprisingly is not always done. We demonstrate that fragments presenting different predominant predicted secondary structures should be treated differently during the fragment library generation step and that exhaustive and random search strategies should both be used. This information was used to develop a novel method, Flib. On a validation set of 41 structurally diverse proteins, Flib libraries presents both a higher precision and coverage than two of the state-of-the-art methods, NNMake and HHFrag. Flib also achieves better precision and coverage on the set of 275 protein domains used in the two previous experiments of the the Critical Assessment of Structure Prediction (CASP9 and CASP10). We compared Flib libraries against NNMake libraries in a structure prediction context. Of the 13 cases in which a correct answer was generated, Flib models were more accurate than NNMake models for 10. “Flib is available for download at: http://www.stats.ox.ac.uk/research/proteins/resources”. PMID:25901595

One-dimensional wave bottom boundary layer model comparison: specific eddy viscosity and turbulence closure models

USGS Publications Warehouse

Puleo, J.A.; Mouraenko, O.; Hanes, D.M.

2004-01-01

Six one-dimensional-vertical wave bottom boundary layer models are analyzed based on different methods for estimating the turbulent eddy viscosity: Laminar, linear, parabolic, k—one equation turbulence closure, k−ε—two equation turbulence closure, and k−ω—two equation turbulence closure. Resultant velocity profiles, bed shear stresses, and turbulent kinetic energy are compared to laboratory data of oscillatory flow over smooth and rough beds. Bed shear stress estimates for the smooth bed case were most closely predicted by the k−ω model. Normalized errors between model predictions and measurements of velocity profiles over the entire computational domain collected at 15° intervals for one-half a wave cycle show that overall the linear model was most accurate. The least accurate were the laminar and k−ε models. Normalized errors between model predictions and turbulence kinetic energy profiles showed that the k−ω model was most accurate. Based on these findings, when the smallest overall velocity profile prediction error is required, the processing requirements and error analysis suggest that the linear eddy viscosity model is adequate. However, if accurate estimates of bed shear stress and TKE are required then, of the models tested, the k−ω model should be used.

Enhanced propagation modeling of directional aviation noise: A hybrid parabolic equation-fast field program method

NASA Astrophysics Data System (ADS)

Rosenbaum, Joyce E.

2011-12-01

Commercial air traffic is anticipated to increase rapidly in the coming years. The impact of aviation noise on communities surrounding airports is, therefore, a growing concern. Accurate prediction of noise can help to mitigate the impact on communities and foster smoother integration of aerospace engineering advances. The problem of accurate sound level prediction requires careful inclusion of all mechanisms that affect propagation, in addition to correct source characterization. Terrain, ground type, meteorological effects, and source directivity can have a substantial influence on the noise level. Because they are difficult to model, these effects are often included only by rough approximation. This dissertation presents a model designed for sound propagation over uneven terrain, with mixed ground type and realistic meteorological conditions. The model is a hybrid of two numerical techniques: the parabolic equation (PE) and fast field program (FFP) methods, which allow for physics-based inclusion of propagation effects and ensure the low frequency content, a factor in community impact, is predicted accurately. Extension of the hybrid model to a pseudo-three-dimensional representation allows it to produce aviation noise contour maps in the standard form. In order for the model to correctly characterize aviation noise sources, a method of representing arbitrary source directivity patterns was developed for the unique form of the parabolic equation starting field. With this advancement, the model can represent broadband, directional moving sound sources, traveling along user-specified paths. This work was prepared for possible use in the research version of the sound propagation module in the Federal Aviation Administration's new standard predictive tool.

lncRScan-SVM: A Tool for Predicting Long Non-Coding RNAs Using Support Vector Machine.

PubMed

Sun, Lei; Liu, Hui; Zhang, Lin; Meng, Jia

2015-01-01

Functional long non-coding RNAs (lncRNAs) have been bringing novel insight into biological study, however it is still not trivial to accurately distinguish the lncRNA transcripts (LNCTs) from the protein coding ones (PCTs). As various information and data about lncRNAs are preserved by previous studies, it is appealing to develop novel methods to identify the lncRNAs more accurately. Our method lncRScan-SVM aims at classifying PCTs and LNCTs using support vector machine (SVM). The gold-standard datasets for lncRScan-SVM model training, lncRNA prediction and method comparison were constructed according to the GENCODE gene annotations of human and mouse respectively. By integrating features derived from gene structure, transcript sequence, potential codon sequence and conservation, lncRScan-SVM outperforms other approaches, which is evaluated by several criteria such as sensitivity, specificity, accuracy, Matthews correlation coefficient (MCC) and area under curve (AUC). In addition, several known human lncRNA datasets were assessed using lncRScan-SVM. LncRScan-SVM is an efficient tool for predicting the lncRNAs, and it is quite useful for current lncRNA study.

Competitive Abilities in Experimental Microcosms Are Accurately Predicted by a Demographic Index for R*

PubMed Central

Murrell, Ebony G.; Juliano, Steven A.

2012-01-01

Resource competition theory predicts that R*, the equilibrium resource amount yielding zero growth of a consumer population, should predict species' competitive abilities for that resource. This concept has been supported for unicellular organisms, but has not been well-tested for metazoans, probably due to the difficulty of raising experimental populations to equilibrium and measuring population growth rates for species with long or complex life cycles. We developed an index (Rindex) of R* based on demography of one insect cohort, growing from egg to adult in a non-equilibrium setting, and tested whether Rindex yielded accurate predictions of competitive abilities using mosquitoes as a model system. We estimated finite rate of increase (λ′) from demographic data for cohorts of three mosquito species raised with different detritus amounts, and estimated each species' Rindex using nonlinear regressions of λ′ vs. initial detritus amount. All three species' Rindex differed significantly, and accurately predicted competitive hierarchy of the species determined in simultaneous pairwise competition experiments. Our Rindex could provide estimates and rigorous statistical comparisons of competitive ability for organisms for which typical chemostat methods and equilibrium population conditions are impractical. PMID:22970128

Psychosis prediction and clinical utility in familial high-risk studies: Selective review, synthesis, and implications for early detection and intervention

PubMed Central

Shah, Jai L.; Tandon, Neeraj; Keshavan, Matcheri S.

2016-01-01

Aim Accurate prediction of which individuals will go on to develop psychosis would assist early intervention and prevention paradigms. We sought to review investigations of prospective psychosis prediction based on markers and variables examined in longitudinal familial high-risk (FHR) studies. Methods We performed literature searches in MedLine, PubMed and PsycINFO for articles assessing performance characteristics of predictive clinical tests in FHR studies of psychosis. Studies were included if they reported one or more predictive variables in subjects at FHR for psychosis. We complemented this search strategy with references drawn from articles, reviews, book chapters and monographs. Results Across generations of familial high-risk projects, predictive studies have investigated behavioral, cognitive, psychometric, clinical, neuroimaging, and other markers. Recent analyses have incorporated multivariate and multi-domain approaches to risk ascertainment, although with still generally modest results. Conclusions While a broad range of risk factors has been identified, no individual marker or combination of markers can at this time enable accurate prospective prediction of emerging psychosis for individuals at FHR. We outline the complex and multi-level nature of psychotic illness, the myriad of factors influencing its development, and methodological hurdles to accurate and reliable prediction. Prospects and challenges for future generations of FHR studies are discussed in the context of early detection and intervention strategies. PMID:23693118

Development and Preliminary Performance of a Risk Factor Screen to Predict Posttraumatic Psychological Disorder After Trauma Exposure

PubMed Central

Carlson, Eve B.; Palmieri, Patrick A.; Spain, David A.

2017-01-01

Objective We examined data from a prospective study of risk factors that increase vulnerability or resilience, exacerbate distress, or foster recovery to determine whether risk factors accurately predict which individuals will later have high posttraumatic (PT) symptom levels and whether brief measures of risk factors also accurately predict later symptom elevations. Method Using data from 129 adults exposed to traumatic injury of self or a loved one, we conducted receiver operating characteristic (ROC) analyses of 14 risk factors assessed by full-length measures, determined optimal cutoff scores and calculated predictive performance for the nine that were most predictive. For five risk factors, we identified sets of items that accounted for 90% of variance in total scores and calculated predictive performance for sets of brief risk measures. Results A set of nine risk factors assessed by full measures identified 89% of those who later had elevated PT symptoms (sensitivity) and 78% of those who did not (specificity). A set of four brief risk factor measures assessed soon after injury identified 86% of those who later had elevated PT symptoms and 72% of those who did not. Conclusions Use of sets of brief risk factor measures shows promise of accurate prediction of PT psychological disorder and probable PTSD or depression. Replication of predictive accuracy is needed in a new and larger sample. PMID:28622811

A new method for enhancer prediction based on deep belief network.

PubMed

Bu, Hongda; Gan, Yanglan; Wang, Yang; Zhou, Shuigeng; Guan, Jihong

2017-10-16

Studies have shown that enhancers are significant regulatory elements to play crucial roles in gene expression regulation. Since enhancers are unrelated to the orientation and distance to their target genes, it is a challenging mission for scholars and researchers to accurately predicting distal enhancers. In the past years, with the high-throughout ChiP-seq technologies development, several computational techniques emerge to predict enhancers using epigenetic or genomic features. Nevertheless, the inconsistency of computational models across different cell-lines and the unsatisfactory prediction performance call for further research in this area. Here, we propose a new Deep Belief Network (DBN) based computational method for enhancer prediction, which is called EnhancerDBN. This method combines diverse features, composed of DNA sequence compositional features, DNA methylation and histone modifications. Our computational results indicate that 1) EnhancerDBN outperforms 13 existing methods in prediction, and 2) GC content and DNA methylation can serve as relevant features for enhancer prediction. Deep learning is effective in boosting the performance of enhancer prediction.

Computational Fluid Dynamics of Whole-Body Aircraft

NASA Astrophysics Data System (ADS)

Agarwal, Ramesh

1999-01-01

The current state of the art in computational aerodynamics for whole-body aircraft flowfield simulations is described. Recent advances in geometry modeling, surface and volume grid generation, and flow simulation algorithms have led to accurate flowfield predictions for increasingly complex and realistic configurations. As a result, computational aerodynamics has emerged as a crucial enabling technology for the design and development of flight vehicles. Examples illustrating the current capability for the prediction of transport and fighter aircraft flowfields are presented. Unfortunately, accurate modeling of turbulence remains a major difficulty in the analysis of viscosity-dominated flows. In the future, inverse design methods, multidisciplinary design optimization methods, artificial intelligence technology, and massively parallel computer technology will be incorporated into computational aerodynamics, opening up greater opportunities for improved product design at substantially reduced costs.

A Novel Two-Step Hierarchial Quantitative Structure-Activity Relationship Modeling Workflow for Predicting Acute Toxicity of Chemicals in Rodents

EPA Science Inventory

Background: Accurate prediction of in vivo toxicity from in vitro testing is a challenging problem. Large public–private consortia have been formed with the goal of improving chemical safety assessment by the means of high-throughput screening. Methods and results: A database co...

Molecular determinants of blood-brain barrier permeation.

PubMed

Geldenhuys, Werner J; Mohammad, Afroz S; Adkins, Chris E; Lockman, Paul R

2015-01-01

The blood-brain barrier (BBB) is a microvascular unit which selectively regulates the permeability of drugs to the brain. With the rise in CNS drug targets and diseases, there is a need to be able to accurately predict a priori which compounds in a company database should be pursued for favorable properties. In this review, we will explore the different computational tools available today, as well as underpin these to the experimental methods used to determine BBB permeability. These include in vitro models and the in vivo models that yield the dataset we use to generate predictive models. Understanding of how these models were experimentally derived determines our accurate and predicted use for determining a balance between activity and BBB distribution.

Molecular determinants of blood–brain barrier permeation

PubMed Central

Geldenhuys, Werner J; Mohammad, Afroz S; Adkins, Chris E; Lockman, Paul R

2015-01-01

The blood–brain barrier (BBB) is a microvascular unit which selectively regulates the permeability of drugs to the brain. With the rise in CNS drug targets and diseases, there is a need to be able to accurately predict a priori which compounds in a company database should be pursued for favorable properties. In this review, we will explore the different computational tools available today, as well as underpin these to the experimental methods used to determine BBB permeability. These include in vitro models and the in vivo models that yield the dataset we use to generate predictive models. Understanding of how these models were experimentally derived determines our accurate and predicted use for determining a balance between activity and BBB distribution. PMID:26305616

Diagnostic accuracy of tuberculous lymphadenitis fine needle aspiration biopsy confirmed by PCR as gold standard

NASA Astrophysics Data System (ADS)

DSuryadi; Delyuzar; Soekimin

2018-03-01

Indonesia is the second country with the TB (tuberculosis) burden in the world. Improvement in controlling TB and reducing the complications can accelerate early diagnosis and correct treatment. PCR test is a gold standard. However, it is quite expensive for routine diagnosis. Therefore, an accurate and cheaper diagnostic method such as fine needle aspiration biopsy is needed. The study aimsto determine the accuracy of fine needle aspiration biopsy cytology in the diagnosis of tuberculous lymphadenitis. A cross-sectional analytic study was conducted to the samples from patients suspected with tuberculous lymphadenitis. The fine needle aspiration biopsy (FNAB)test was performed and confirmed by PCR test.There is a comparison to the sensitivity, specificity, accuracy, positive predictive value and negative predictive value of both methods. Sensitivity (92.50%), specificity (96.49%), accuracy (94.85%), positive predictive value (94.87%) and negative predictive value (94.83%) were in FNAB test compared to gold standard. We concluded that fine needle aspiration biopsy is a recommendation for a cheaper and accurate diagnostic test for tuberculous lymphadenitis diagnosis.

Prediction of S-wave velocity using complete ensemble empirical mode decomposition and neural networks

NASA Astrophysics Data System (ADS)

Gaci, Said; Hachay, Olga; Zaourar, Naima

2017-04-01

One of the key elements in hydrocarbon reservoirs characterization is the S-wave velocity (Vs). Since the traditional estimating methods often fail to accurately predict this physical parameter, a new approach that takes into account its non-stationary and non-linear properties is needed. In this view, a prediction model based on complete ensemble empirical mode decomposition (CEEMD) and a multiple layer perceptron artificial neural network (MLP ANN) is suggested to compute Vs from P-wave velocity (Vp). Using a fine-to-coarse reconstruction algorithm based on CEEMD, the Vp log data is decomposed into a high frequency (HF) component, a low frequency (LF) component and a trend component. Then, different combinations of these components are used as inputs of the MLP ANN algorithm for estimating Vs log. Applications on well logs taken from different geological settings illustrate that the predicted Vs values using MLP ANN with the combinations of HF, LF and trend in inputs are more accurate than those obtained with the traditional estimating methods. Keywords: S-wave velocity, CEEMD, multilayer perceptron neural networks.

Choosing the appropriate forecasting model for predictive parameter control.

PubMed

Aleti, Aldeida; Moser, Irene; Meedeniya, Indika; Grunske, Lars

2014-01-01

All commonly used stochastic optimisation algorithms have to be parameterised to perform effectively. Adaptive parameter control (APC) is an effective method used for this purpose. APC repeatedly adjusts parameter values during the optimisation process for optimal algorithm performance. The assignment of parameter values for a given iteration is based on previously measured performance. In recent research, time series prediction has been proposed as a method of projecting the probabilities to use for parameter value selection. In this work, we examine the suitability of a variety of prediction methods for the projection of future parameter performance based on previous data. All considered prediction methods have assumptions the time series data has to conform to for the prediction method to provide accurate projections. Looking specifically at parameters of evolutionary algorithms (EAs), we find that all standard EA parameters with the exception of population size conform largely to the assumptions made by the considered prediction methods. Evaluating the performance of these prediction methods, we find that linear regression provides the best results by a very small and statistically insignificant margin. Regardless of the prediction method, predictive parameter control outperforms state of the art parameter control methods when the performance data adheres to the assumptions made by the prediction method. When a parameter's performance data does not adhere to the assumptions made by the forecasting method, the use of prediction does not have a notable adverse impact on the algorithm's performance.

A Combined Experimental and Computational Study on Selected Physical Properties of Aminosilicones

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perry, RJ; Genovese, SE; Farnum, RL

2014-01-29

A number of physical properties of aminosilicones have been determined experimentally and predicted computationally. It was found that COSMO-RS predicted the densities of the materials under study to within about 4% of the experimentally determined values. Vapor pressure measurements were performed, and all of the aminosilicones of interest were found to be significantly less volatile than the benchmark MEA material. COSMO-RS was reasonably accurate for predicting the vapor pressures for aminosilicones that were thermally stable. The heat capacities of all aminosilicones tested were between 2.0 and 2.3 J/(g.degrees C); again substantially lower than a benchmark 30% aqueous MEA solution. Surfacemore » energies for the aminosilicones were found to be 23.3-28.3 dyne/cm and were accurately predicted using the parachor method.« less

Risk prediction model: Statistical and artificial neural network approach

NASA Astrophysics Data System (ADS)

Paiman, Nuur Azreen; Hariri, Azian; Masood, Ibrahim

2017-04-01

Prediction models are increasingly gaining popularity and had been used in numerous areas of studies to complement and fulfilled clinical reasoning and decision making nowadays. The adoption of such models assist physician's decision making, individual's behavior, and consequently improve individual outcomes and the cost-effectiveness of care. The objective of this paper is to reviewed articles related to risk prediction model in order to understand the suitable approach, development and the validation process of risk prediction model. A qualitative review of the aims, methods and significant main outcomes of the nineteen published articles that developed risk prediction models from numerous fields were done. This paper also reviewed on how researchers develop and validate the risk prediction models based on statistical and artificial neural network approach. From the review done, some methodological recommendation in developing and validating the prediction model were highlighted. According to studies that had been done, artificial neural network approached in developing the prediction model were more accurate compared to statistical approach. However currently, only limited published literature discussed on which approach is more accurate for risk prediction model development.

Extension of Ko Straight-Beam Displacement Theory to Deformed Shape Predictions of Slender Curved Structures

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2011-01-01

The Ko displacement theory originally developed for shape predictions of straight beams is extended to shape predictions of curved beams. The surface strains needed for shape predictions were analytically generated from finite-element nodal stress outputs. With the aid of finite-element displacement outputs, mathematical functional forms for curvature-effect correction terms are established and incorporated into straight-beam deflection equations for shape predictions of both cantilever and two-point supported curved beams. The newly established deflection equations for cantilever curved beams could provide quite accurate shape predictions for different cantilever curved beams, including the quarter-circle cantilever beam. Furthermore, the newly formulated deflection equations for two-point supported curved beams could provide accurate shape predictions for a range of two-point supported curved beams, including the full-circular ring. Accuracy of the newly developed curved-beam deflection equations is validated through shape prediction analysis of curved beams embedded in the windward shallow spherical shell of a generic crew exploration vehicle. A single-point collocation method for optimization of shape predictions is discussed in detail

NetMHCIIpan-2.0 - Improved pan-specific HLA-DR predictions using a novel concurrent alignment and weight optimization training procedure.

PubMed

Nielsen, Morten; Justesen, Sune; Lund, Ole; Lundegaard, Claus; Buus, Søren

2010-11-13

Binding of peptides to Major Histocompatibility class II (MHC-II) molecules play a central role in governing responses of the adaptive immune system. MHC-II molecules sample peptides from the extracellular space allowing the immune system to detect the presence of foreign microbes from this compartment. Predicting which peptides bind to an MHC-II molecule is therefore of pivotal importance for understanding the immune response and its effect on host-pathogen interactions. The experimental cost associated with characterizing the binding motif of an MHC-II molecule is significant and large efforts have therefore been placed in developing accurate computer methods capable of predicting this binding event. Prediction of peptide binding to MHC-II is complicated by the open binding cleft of the MHC-II molecule, allowing binding of peptides extending out of the binding groove. Moreover, the genes encoding the MHC molecules are immensely diverse leading to a large set of different MHC molecules each potentially binding a unique set of peptides. Characterizing each MHC-II molecule using peptide-screening binding assays is hence not a viable option. Here, we present an MHC-II binding prediction algorithm aiming at dealing with these challenges. The method is a pan-specific version of the earlier published allele-specific NN-align algorithm and does not require any pre-alignment of the input data. This allows the method to benefit also from information from alleles covered by limited binding data. The method is evaluated on a large and diverse set of benchmark data, and is shown to significantly out-perform state-of-the-art MHC-II prediction methods. In particular, the method is found to boost the performance for alleles characterized by limited binding data where conventional allele-specific methods tend to achieve poor prediction accuracy. The method thus shows great potential for efficient boosting the accuracy of MHC-II binding prediction, as accurate predictions can be obtained for novel alleles at highly reduced experimental costs. Pan-specific binding predictions can be obtained for all alleles with know protein sequence and the method can benefit by including data in the training from alleles even where only few binders are known. The method and benchmark data are available at http://www.cbs.dtu.dk/services/NetMHCIIpan-2.0.

Accelerated Test Method for Corrosion Protective Coatings Project

NASA Technical Reports Server (NTRS)

Falker, John; Zeitlin, Nancy; Calle, Luz

2015-01-01

This project seeks to develop a new accelerated corrosion test method that predicts the long-term corrosion protection performance of spaceport structure coatings as accurately and reliably as current long-term atmospheric exposure tests. This new accelerated test method will shorten the time needed to evaluate the corrosion protection performance of coatings for NASA's critical ground support structures. Lifetime prediction for spaceport structure coatings has a 5-year qualification cycle using atmospheric exposure. Current accelerated corrosion tests often provide false positives and negatives for coating performance, do not correlate to atmospheric corrosion exposure results, and do not correlate with atmospheric exposure timescales for lifetime prediction.

Aqueous solubility, effects of salts on aqueous solubility, and partitioning behavior of hexafluorobenzene: experimental results and COSMO-RS predictions.

PubMed

Schröder, Bernd; Freire, Mara G; Varanda, Fatima R; Marrucho, Isabel M; Santos, Luís M N B F; Coutinho, João A P

2011-07-01

The aqueous solubility of hexafluorobenzene has been determined, at 298.15K, using a shake-flask method with a spectrophotometric quantification technique. Furthermore, the solubility of hexafluorobenzene in saline aqueous solutions, at distinct salt concentrations, has been measured. Both salting-in and salting-out effects were observed and found to be dependent on the nature of the cationic/anionic composition of the salt. COSMO-RS, the Conductor-like Screening Model for Real Solvents, has been used to predict the corresponding aqueous solubilities at conditions similar to those used experimentally. The prediction results showed that the COSMO-RS approach is suitable for the prediction of salting-in/-out effects. The salting-in/-out phenomena have been rationalized with the support of COSMO-RS σ-profiles. The prediction potential of COSMO-RS regarding aqueous solubilities and octanol-water partition coefficients has been compared with typically used QSPR-based methods. Up to now, the absence of accurate solubility data for hexafluorobenzene hampered the calculation of the respective partition coefficients. Combining available accurate vapor pressure data with the experimentally determined water solubility, a novel air-water partition coefficient has been derived. Copyright © 2011 Elsevier Ltd. All rights reserved.

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications.

PubMed

Argueta, Edwin; Shaji, Jeena; Gopalan, Arun; Liao, Peilin; Snurr, Randall Q; Gómez-Gualdrón, Diego A

2018-01-09

Metal-organic frameworks (MOFs) are porous crystalline materials with attractive properties for gas separation and storage. Their remarkable tunability makes it possible to create millions of MOF variations but creates the need for fast material screening to identify promising structures. Computational high-throughput screening (HTS) is a possible solution, but its usefulness is tied to accurate predictions of MOF adsorption properties. Accurate adsorption simulations often require an accurate description of electrostatic interactions, which depend on the electronic charges of the MOF atoms. HTS-compatible methods to assign charges to MOF atoms need to accurately reproduce electrostatic potentials (ESPs) and be computationally affordable, but current methods present an unsatisfactory trade-off between computational cost and accuracy. We illustrate a method to assign charges to MOF atoms based on ab initio calculations on MOF molecular building blocks. A library of building blocks with built-in charges is thus created and used by an automated MOF construction code to create hundreds of MOFs with charges "inherited" from the constituent building blocks. The molecular building block-based (MBBB) charges are similar to REPEAT charges-which are charges that reproduce ESPs obtained from ab initio calculations on crystallographic unit cells of nanoporous crystals-and thus similar predictions of adsorption loadings, heats of adsorption, and Henry's constants are obtained with either method. The presented results indicate that the MBBB method to assign charges to MOF atoms is suitable for use in computational high-throughput screening of MOFs for applications that involve adsorption of molecules such as carbon dioxide.

A methodology for reduced order modeling and calibration of the upper atmosphere

NASA Astrophysics Data System (ADS)

Mehta, Piyush M.; Linares, Richard

2017-10-01

Atmospheric drag is the largest source of uncertainty in accurately predicting the orbit of satellites in low Earth orbit (LEO). Accurately predicting drag for objects that traverse LEO is critical to space situational awareness. Atmospheric models used for orbital drag calculations can be characterized either as empirical or physics-based (first principles based). Empirical models are fast to evaluate but offer limited real-time predictive/forecasting ability, while physics based models offer greater predictive/forecasting ability but require dedicated parallel computational resources. Also, calibration with accurate data is required for either type of models. This paper presents a new methodology based on proper orthogonal decomposition toward development of a quasi-physical, predictive, reduced order model that combines the speed of empirical and the predictive/forecasting capabilities of physics-based models. The methodology is developed to reduce the high dimensionality of physics-based models while maintaining its capabilities. We develop the methodology using the Naval Research Lab's Mass Spectrometer Incoherent Scatter model and show that the diurnal and seasonal variations can be captured using a small number of modes and parameters. We also present calibration of the reduced order model using the CHAMP and GRACE accelerometer-derived densities. Results show that the method performs well for modeling and calibration of the upper atmosphere.

Multiple grid arrangement improves ligand docking with unknown binding sites: Application to the inverse docking problem.

PubMed

Ban, Tomohiro; Ohue, Masahito; Akiyama, Yutaka

2018-04-01

The identification of comprehensive drug-target interactions is important in drug discovery. Although numerous computational methods have been developed over the years, a gold standard technique has not been established. Computational ligand docking and structure-based drug design allow researchers to predict the binding affinity between a compound and a target protein, and thus, they are often used to virtually screen compound libraries. In addition, docking techniques have also been applied to the virtual screening of target proteins (inverse docking) to predict target proteins of a drug candidate. Nevertheless, a more accurate docking method is currently required. In this study, we proposed a method in which a predicted ligand-binding site is covered by multiple grids, termed multiple grid arrangement. Notably, multiple grid arrangement facilitates the conformational search for a grid-based ligand docking software and can be applied to the state-of-the-art commercial docking software Glide (Schrödinger, LLC). We validated the proposed method by re-docking with the Astex diverse benchmark dataset and blind binding site situations, which improved the correct prediction rate of the top scoring docking pose from 27.1% to 34.1%; however, only a slight improvement in target prediction accuracy was observed with inverse docking scenarios. These findings highlight the limitations and challenges of current scoring functions and the need for more accurate docking methods. The proposed multiple grid arrangement method was implemented in Glide by modifying a cross-docking script for Glide, xglide.py. The script of our method is freely available online at http://www.bi.cs.titech.ac.jp/mga_glide/. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Methods to compute reliabilities for genomic predictions of feed intake

USDA-ARS?s Scientific Manuscript database

For new traits without historical reference data, cross-validation is often the preferred method to validate reliability (REL). Time truncation is less useful because few animals gain substantial REL after the truncation point. Accurate cross-validation requires separating genomic gain from pedigree...

Limb-Enhancer Genie: An accessible resource of accurate enhancer predictions in the developing limb

DOE PAGES

Monti, Remo; Barozzi, Iros; Osterwalder, Marco; ...

2017-08-21

Epigenomic mapping of enhancer-associated chromatin modifications facilitates the genome-wide discovery of tissue-specific enhancers in vivo. However, reliance on single chromatin marks leads to high rates of false-positive predictions. More sophisticated, integrative methods have been described, but commonly suffer from limited accessibility to the resulting predictions and reduced biological interpretability. Here we present the Limb-Enhancer Genie (LEG), a collection of highly accurate, genome-wide predictions of enhancers in the developing limb, available through a user-friendly online interface. We predict limb enhancers using a combination of > 50 published limb-specific datasets and clusters of evolutionarily conserved transcription factor binding sites, taking advantage ofmore » the patterns observed at previously in vivo validated elements. By combining different statistical models, our approach outperforms current state-of-the-art methods and provides interpretable measures of feature importance. Our results indicate that including a previously unappreciated score that quantifies tissue-specific nuclease accessibility significantly improves prediction performance. We demonstrate the utility of our approach through in vivo validation of newly predicted elements. Moreover, we describe general features that can guide the type of datasets to include when predicting tissue-specific enhancers genome-wide, while providing an accessible resource to the general biological community and facilitating the functional interpretation of genetic studies of limb malformations.« less

A narrow-band k-distribution model with single mixture gas assumption for radiative flows

NASA Astrophysics Data System (ADS)

Jo, Sung Min; Kim, Jae Won; Kwon, Oh Joon

2018-06-01

In the present study, the narrow-band k-distribution (NBK) model parameters for mixtures of H2O, CO2, and CO are proposed by utilizing the line-by-line (LBL) calculations with a single mixture gas assumption. For the application of the NBK model to radiative flows, a radiative transfer equation (RTE) solver based on a finite-volume method on unstructured meshes was developed. The NBK model and the RTE solver were verified by solving two benchmark problems including the spectral radiance distribution emitted from one-dimensional slabs and the radiative heat transfer in a truncated conical enclosure. It was shown that the results are accurate and physically reliable by comparing with available data. To examine the applicability of the methods to realistic multi-dimensional problems in non-isothermal and non-homogeneous conditions, radiation in an axisymmetric combustion chamber was analyzed, and then the infrared signature emitted from an aircraft exhaust plume was predicted. For modeling the plume flow involving radiative cooling, a flow-radiation coupled procedure was devised in a loosely coupled manner by adopting a Navier-Stokes flow solver based on unstructured meshes. It was shown that the predicted radiative cooling for the combustion chamber is physically more accurate than other predictions, and is as accurate as that by the LBL calculations. It was found that the infrared signature of aircraft exhaust plume can also be obtained accurately, equivalent to the LBL calculations, by using the present narrow-band approach with a much improved numerical efficiency.

Individual versus superensemble forecasts of seasonal influenza outbreaks in the United States.

PubMed

Yamana, Teresa K; Kandula, Sasikiran; Shaman, Jeffrey

2017-11-01

Recent research has produced a number of methods for forecasting seasonal influenza outbreaks. However, differences among the predicted outcomes of competing forecast methods can limit their use in decision-making. Here, we present a method for reconciling these differences using Bayesian model averaging. We generated retrospective forecasts of peak timing, peak incidence, and total incidence for seasonal influenza outbreaks in 48 states and 95 cities using 21 distinct forecast methods, and combined these individual forecasts to create weighted-average superensemble forecasts. We compared the relative performance of these individual and superensemble forecast methods by geographic location, timing of forecast, and influenza season. We find that, overall, the superensemble forecasts are more accurate than any individual forecast method and less prone to producing a poor forecast. Furthermore, we find that these advantages increase when the superensemble weights are stratified according to the characteristics of the forecast or geographic location. These findings indicate that different competing influenza prediction systems can be combined into a single more accurate forecast product for operational delivery in real time.

Individual versus superensemble forecasts of seasonal influenza outbreaks in the United States

PubMed Central

Kandula, Sasikiran; Shaman, Jeffrey

2017-01-01

Recent research has produced a number of methods for forecasting seasonal influenza outbreaks. However, differences among the predicted outcomes of competing forecast methods can limit their use in decision-making. Here, we present a method for reconciling these differences using Bayesian model averaging. We generated retrospective forecasts of peak timing, peak incidence, and total incidence for seasonal influenza outbreaks in 48 states and 95 cities using 21 distinct forecast methods, and combined these individual forecasts to create weighted-average superensemble forecasts. We compared the relative performance of these individual and superensemble forecast methods by geographic location, timing of forecast, and influenza season. We find that, overall, the superensemble forecasts are more accurate than any individual forecast method and less prone to producing a poor forecast. Furthermore, we find that these advantages increase when the superensemble weights are stratified according to the characteristics of the forecast or geographic location. These findings indicate that different competing influenza prediction systems can be combined into a single more accurate forecast product for operational delivery in real time. PMID:29107987

A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

NASA Astrophysics Data System (ADS)

Unke, Oliver T.; Meuwly, Markus

2018-06-01

Despite the ever-increasing computer power, accurate ab initio calculations for large systems (thousands to millions of atoms) remain infeasible. Instead, approximate empirical energy functions are used. Most current approaches are either transferable between different chemical systems, but not particularly accurate, or they are fine-tuned to a specific application. In this work, a data-driven method to construct a potential energy surface based on neural networks is presented. Since the total energy is decomposed into local atomic contributions, the evaluation is easily parallelizable and scales linearly with system size. With prediction errors below 0.5 kcal mol-1 for both unknown molecules and configurations, the method is accurate across chemical and configurational space, which is demonstrated by applying it to datasets from nonreactive and reactive molecular dynamics simulations and a diverse database of equilibrium structures. The possibility to use small molecules as reference data to predict larger structures is also explored. Since the descriptor only uses local information, high-level ab initio methods, which are computationally too expensive for large molecules, become feasible for generating the necessary reference data used to train the neural network.

External validation of a simple clinical tool used to predict falls in people with Parkinson disease

PubMed Central

Duncan, Ryan P.; Cavanaugh, James T.; Earhart, Gammon M.; Ellis, Terry D.; Ford, Matthew P.; Foreman, K. Bo; Leddy, Abigail L.; Paul, Serene S.; Canning, Colleen G.; Thackeray, Anne; Dibble, Leland E.

2015-01-01

Background Assessment of fall risk in an individual with Parkinson disease (PD) is a critical yet often time consuming component of patient care. Recently a simple clinical prediction tool based only on fall history in the previous year, freezing of gait in the past month, and gait velocity <1.1 m/s was developed and accurately predicted future falls in a sample of individuals with PD. METHODS We sought to externally validate the utility of the tool by administering it to a different cohort of 171 individuals with PD. Falls were monitored prospectively for 6 months following predictor assessment. RESULTS The tool accurately discriminated future fallers from non-fallers (area under the curve [AUC] = 0.83; 95% CI 0.76 –0.89), comparable to the developmental study. CONCLUSION The results validated the utility of the tool for allowing clinicians to quickly and accurately identify an individual’s risk of an impending fall. PMID:26003412

Global vision of druggability issues: applications and perspectives.

PubMed

Abi Hussein, Hiba; Geneix, Colette; Petitjean, Michel; Borrel, Alexandre; Flatters, Delphine; Camproux, Anne-Claude

2017-02-01

During the preliminary stage of a drug discovery project, the lack of druggability information and poor target selection are the main causes of frequent failures. Elaborating on accurate computational druggability prediction methods is a requirement for prioritizing target selection, designing new drugs and avoiding side effects. In this review, we describe a survey of recently reported druggability prediction methods mainly based on networks, statistical pocket druggability predictions and virtual screening. An application for a frequent mutation of p53 tumor suppressor is presented, illustrating the complementarity of druggability prediction approaches, the remaining challenges and potential new drug development perspectives. Copyright © 2016 Elsevier Ltd. All rights reserved.

SIFTER search: a web server for accurate phylogeny-based protein function prediction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahraeian, Sayed M.; Luo, Kevin R.; Brenner, Steven E.

We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access tomore » precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. Lastly, the SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.« less

SIFTER search: a web server for accurate phylogeny-based protein function prediction

DOE PAGES

Sahraeian, Sayed M.; Luo, Kevin R.; Brenner, Steven E.

2015-05-15

We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access tomore » precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. Lastly, the SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.« less

LONGITUDINAL COHORT METHODS STUDIES

EPA Science Inventory

Accurate exposure classification tools are required to link exposure with health effects in epidemiological studies. Exposure classification for occupational studies is relatively easy compared to predicting residential childhood exposures. Recent NHEXAS (Maryland) study articl...

TMDIM: an improved algorithm for the structure prediction of transmembrane domains of bitopic dimers.

PubMed

Cao, Han; Ng, Marcus C K; Jusoh, Siti Azma; Tai, Hio Kuan; Siu, Shirley W I

2017-09-01

[Formula: see text]-Helical transmembrane proteins are the most important drug targets in rational drug development. However, solving the experimental structures of these proteins remains difficult, therefore computational methods to accurately and efficiently predict the structures are in great demand. We present an improved structure prediction method TMDIM based on Park et al. (Proteins 57:577-585, 2004) for predicting bitopic transmembrane protein dimers. Three major algorithmic improvements are introduction of the packing type classification, the multiple-condition decoy filtering, and the cluster-based candidate selection. In a test of predicting nine known bitopic dimers, approximately 78% of our predictions achieved a successful fit (RMSD <2.0 Å) and 78% of the cases are better predicted than the two other methods compared. Our method provides an alternative for modeling TM bitopic dimers of unknown structures for further computational studies. TMDIM is freely available on the web at https://cbbio.cis.umac.mo/TMDIM . Website is implemented in PHP, MySQL and Apache, with all major browsers supported.

Using Deep Learning for Compound Selectivity Prediction.

PubMed

Zhang, Ruisheng; Li, Juan; Lu, Jingjing; Hu, Rongjing; Yuan, Yongna; Zhao, Zhili

2016-01-01

Compound selectivity prediction plays an important role in identifying potential compounds that bind to the target of interest with high affinity. However, there is still short of efficient and accurate computational approaches to analyze and predict compound selectivity. In this paper, we propose two methods to improve the compound selectivity prediction. We employ an improved multitask learning method in Neural Networks (NNs), which not only incorporates both activity and selectivity for other targets, but also uses a probabilistic classifier with a logistic regression. We further improve the compound selectivity prediction by using the multitask learning method in Deep Belief Networks (DBNs) which can build a distributed representation model and improve the generalization of the shared tasks. In addition, we assign different weights to the auxiliary tasks that are related to the primary selectivity prediction task. In contrast to other related work, our methods greatly improve the accuracy of the compound selectivity prediction, in particular, using the multitask learning in DBNs with modified weights obtains the best performance.

Assessment of Protein Side-Chain Conformation Prediction Methods in Different Residue Environments

PubMed Central

Peterson, Lenna X.; Kang, Xuejiao; Kihara, Daisuke

2016-01-01

Computational prediction of side-chain conformation is an important component of protein structure prediction. Accurate side-chain prediction is crucial for practical applications of protein structure models that need atomic detailed resolution such as protein and ligand design. We evaluated the accuracy of eight side-chain prediction methods in reproducing the side-chain conformations of experimentally solved structures deposited to the Protein Data Bank. Prediction accuracy was evaluated for a total of four different structural environments (buried, surface, interface, and membrane-spanning) in three different protein types (monomeric, multimeric, and membrane). Overall, the highest accuracy was observed for buried residues in monomeric and multimeric proteins. Notably, side-chains at protein interfaces and membrane-spanning regions were better predicted than surface residues even though the methods did not all use multimeric and membrane proteins for training. Thus, we conclude that the current methods are as practically useful for modeling protein docking interfaces and membrane-spanning regions as for modeling monomers. PMID:24619909

TMDIM: an improved algorithm for the structure prediction of transmembrane domains of bitopic dimers

NASA Astrophysics Data System (ADS)

Cao, Han; Ng, Marcus C. K.; Jusoh, Siti Azma; Tai, Hio Kuan; Siu, Shirley W. I.

2017-09-01

α-Helical transmembrane proteins are the most important drug targets in rational drug development. However, solving the experimental structures of these proteins remains difficult, therefore computational methods to accurately and efficiently predict the structures are in great demand. We present an improved structure prediction method TMDIM based on Park et al. (Proteins 57:577-585, 2004) for predicting bitopic transmembrane protein dimers. Three major algorithmic improvements are introduction of the packing type classification, the multiple-condition decoy filtering, and the cluster-based candidate selection. In a test of predicting nine known bitopic dimers, approximately 78% of our predictions achieved a successful fit (RMSD <2.0 Å) and 78% of the cases are better predicted than the two other methods compared. Our method provides an alternative for modeling TM bitopic dimers of unknown structures for further computational studies. TMDIM is freely available on the web at https://cbbio.cis.umac.mo/TMDIM. Website is implemented in PHP, MySQL and Apache, with all major browsers supported.

Wood density-moisture profiles in old-growth Douglas-fir and western hemlock.

Treesearch

W.Y. Pong; Dale R. Waddell; Lambert Michael B.

1986-01-01

Accurate estimation of the weight of each load of logs is necessary for safe and efficient aerial logging operations. The prediction of green density (lb/ft3) as a function of height is a critical element in the accurate estimation of tree bole and log weights. Two sampling methods, disk and increment core (Bergstrom xylodensimeter), were used to measure the density-...

Quantitative computed tomography for the prediction of pulmonary function after lung cancer surgery: a simple method using simulation software.

PubMed

Ueda, Kazuhiro; Tanaka, Toshiki; Li, Tao-Sheng; Tanaka, Nobuyuki; Hamano, Kimikazu

2009-03-01

The prediction of pulmonary functional reserve is mandatory in therapeutic decision-making for patients with resectable lung cancer, especially those with underlying lung disease. Volumetric analysis in combination with densitometric analysis of the affected lung lobe or segment with quantitative computed tomography (CT) helps to identify residual pulmonary function, although the utility of this modality needs investigation. The subjects of this prospective study were 30 patients with resectable lung cancer. A three-dimensional CT lung model was created with voxels representing normal lung attenuation (-600 to -910 Hounsfield units). Residual pulmonary function was predicted by drawing a boundary line between the lung to be preserved and that to be resected, directly on the lung model. The predicted values were correlated with the postoperative measured values. The predicted and measured values corresponded well (r=0.89, p<0.001). Although the predicted values corresponded with values predicted by simple calculation using a segment-counting method (r=0.98), there were two outliers whose pulmonary functional reserves were predicted more accurately by CT than by segment counting. The measured pulmonary functional reserves were significantly higher than the predicted values in patients with extensive emphysematous areas (<-910 Hounsfield units), but not in patients with chronic obstructive pulmonary disease. Quantitative CT yielded accurate prediction of functional reserve after lung cancer surgery and helped to identify patients whose functional reserves are likely to be underestimated. Hence, this modality should be utilized for patients with marginal pulmonary function.

Automation methodologies and large-scale validation for G W : Towards high-throughput G W calculations

NASA Astrophysics Data System (ADS)

van Setten, M. J.; Giantomassi, M.; Gonze, X.; Rignanese, G.-M.; Hautier, G.

2017-10-01

The search for new materials based on computational screening relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many technologically important material properties directly stem from the electronic structure of a material, but the usual workhorse for total energies, namely density-functional theory, is plagued by fundamental shortcomings and errors from approximate exchange-correlation functionals in its prediction of the electronic structure. At variance, the G W method is currently the state-of-the-art ab initio approach for accurate electronic structure. It is mostly used to perturbatively correct density-functional theory results, but is, however, computationally demanding and also requires expert knowledge to give accurate results. Accordingly, it is not presently used in high-throughput screening: fully automatized algorithms for setting up the calculations and determining convergence are lacking. In this paper, we develop such a method and, as a first application, use it to validate the accuracy of G0W0 using the PBE starting point and the Godby-Needs plasmon-pole model (G0W0GN @PBE) on a set of about 80 solids. The results of the automatic convergence study utilized provide valuable insights. Indeed, we find correlations between computational parameters that can be used to further improve the automatization of G W calculations. Moreover, we find that G0W0GN @PBE shows a correlation between the PBE and the G0W0GN @PBE gaps that is much stronger than that between G W and experimental gaps. However, the G0W0GN @PBE gaps still describe the experimental gaps more accurately than a linear model based on the PBE gaps. With this paper, we hence show that G W can be made automatic and is more accurate than using an empirical correction of the PBE gap, but that, for accurate predictive results for a broad class of materials, an improved starting point or some type of self-consistency is necessary.

Linear regression models for solvent accessibility prediction in proteins.

PubMed

Wagner, Michael; Adamczak, Rafał; Porollo, Aleksey; Meller, Jarosław

2005-04-01

The relative solvent accessibility (RSA) of an amino acid residue in a protein structure is a real number that represents the solvent exposed surface area of this residue in relative terms. The problem of predicting the RSA from the primary amino acid sequence can therefore be cast as a regression problem. Nevertheless, RSA prediction has so far typically been cast as a classification problem. Consequently, various machine learning techniques have been used within the classification framework to predict whether a given amino acid exceeds some (arbitrary) RSA threshold and would thus be predicted to be "exposed," as opposed to "buried." We have recently developed novel methods for RSA prediction using nonlinear regression techniques which provide accurate estimates of the real-valued RSA and outperform classification-based approaches with respect to commonly used two-class projections. However, while their performance seems to provide a significant improvement over previously published approaches, these Neural Network (NN) based methods are computationally expensive to train and involve several thousand parameters. In this work, we develop alternative regression models for RSA prediction which are computationally much less expensive, involve orders-of-magnitude fewer parameters, and are still competitive in terms of prediction quality. In particular, we investigate several regression models for RSA prediction using linear L1-support vector regression (SVR) approaches as well as standard linear least squares (LS) regression. Using rigorously derived validation sets of protein structures and extensive cross-validation analysis, we compare the performance of the SVR with that of LS regression and NN-based methods. In particular, we show that the flexibility of the SVR (as encoded by metaparameters such as the error insensitivity and the error penalization terms) can be very beneficial to optimize the prediction accuracy for buried residues. We conclude that the simple and computationally much more efficient linear SVR performs comparably to nonlinear models and thus can be used in order to facilitate further attempts to design more accurate RSA prediction methods, with applications to fold recognition and de novo protein structure prediction methods.

Calculation of steady and unsteady transonic flow using a Cartesian mesh and gridless boundary conditions with application to aeroelasticity

NASA Astrophysics Data System (ADS)

Kirshman, David

A numerical method for the solution of inviscid compressible flow using an array of embedded Cartesian meshes in conjunction with gridless surface boundary conditions is developed. The gridless boundary treatment is implemented by means of a least squares fitting of the conserved flux variables using a cloud of nodes in the vicinity of the surface geometry. The method allows for accurate treatment of the surface boundary conditions using a grid resolution an order of magnitude coarser than required of typical Cartesian approaches. Additionally, the method does not suffer from issues associated with thin body geometry or extremely fine cut cells near the body. Unlike some methods that consider a gridless (or "meshless") treatment throughout the entire domain, multi-grid acceleration can be effectively incorporated and issues associated with global conservation are alleviated. The "gridless" surface boundary condition provides for efficient and simple problem set up since definition of the body geometry is generated independently from the field mesh, and automatically incorporated into the field discretization of the domain. The applicability of the method is first demonstrated for steady flow of single and multi-element airfoil configurations. Using this method, comparisons with traditional body-fitted grid simulations reveal that steady flow solutions can be obtained accurately with minimal effort associated with grid generation. The method is then extended to unsteady flow predictions. In this application, flow field simulations for the prescribed oscillation of an airfoil indicate excellent agreement with experimental data. Furthermore, it is shown that the phase lag associated with shock oscillation is accurately predicted without the need for a deformable mesh. Lastly, the method is applied to the prediction of transonic flutter using a two-dimensional wing model, in which comparisons with moving mesh simulations yield nearly identical results. As a result, applicability of the method to transient and vibrating fluid-structure interaction problems is established in which the requirement for a deformable mesh is eliminated.

Survey of predictors of propensity for protein production and crystallization with application to predict resolution of crystal structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Jianzhao; Wu, Zhonghua; Hu, Gang

Selection of proper targets for the X-ray crystallography will benefit biological research community immensely. Several computational models were proposed to predict propensity of successful protein production and diffraction quality crystallization from protein sequences. We reviewed a comprehensive collection of 22 such predictors that were developed in the last decade. We found that almost all of these models are easily accessible as webservers and/or standalone software and we demonstrated that some of them are widely used by the research community. We empirically evaluated and compared the predictive performance of seven representative methods. The analysis suggests that these methods produce quite accuratemore » propensities for the diffraction-quality crystallization. We also summarized results of the first study of the relation between these predictive propensities and the resolution of the crystallizable proteins. We found that the propensities predicted by several methods are significantly higher for proteins that have high resolution structures compared to those with the low resolution structures. Moreover, we tested a new meta-predictor, MetaXXC, which averages the propensities generated by the three most accurate predictors of the diffraction-quality crystallization. MetaXXC generates putative values of resolution that have modest levels of correlation with the experimental resolutions and it offers the lowest mean absolute error when compared to the seven considered methods. We conclude that protein sequences can be used to fairly accurately predict whether their corresponding protein structures can be solved using X-ray crystallography. Moreover, we also ascertain that sequences can be used to reasonably well predict the resolution of the resulting protein crystals.« less

Thermodynamic heuristics with case-based reasoning: combined insights for RNA pseudoknot secondary structure.

PubMed

Al-Khatib, Ra'ed M; Rashid, Nur'Aini Abdul; Abdullah, Rosni

2011-08-01

The secondary structure of RNA pseudoknots has been extensively inferred and scrutinized by computational approaches. Experimental methods for determining RNA structure are time consuming and tedious; therefore, predictive computational approaches are required. Predicting the most accurate and energy-stable pseudoknot RNA secondary structure has been proven to be an NP-hard problem. In this paper, a new RNA folding approach, termed MSeeker, is presented; it includes KnotSeeker (a heuristic method) and Mfold (a thermodynamic algorithm). The global optimization of this thermodynamic heuristic approach was further enhanced by using a case-based reasoning technique as a local optimization method. MSeeker is a proposed algorithm for predicting RNA pseudoknot structure from individual sequences, especially long ones. This research demonstrates that MSeeker improves the sensitivity and specificity of existing RNA pseudoknot structure predictions. The performance and structural results from this proposed method were evaluated against seven other state-of-the-art pseudoknot prediction methods. The MSeeker method had better sensitivity than the DotKnot, FlexStem, HotKnots, pknotsRG, ILM, NUPACK and pknotsRE methods, with 79% of the predicted pseudoknot base-pairs being correct.

A new solar power output prediction based on hybrid forecast engine and decomposition model.

PubMed

Zhang, Weijiang; Dang, Hongshe; Simoes, Rolando

2018-06-12

Regarding to the growing trend of photovoltaic (PV) energy as a clean energy source in electrical networks and its uncertain nature, PV energy prediction has been proposed by researchers in recent decades. This problem is directly effects on operation in power network while, due to high volatility of this signal, an accurate prediction model is demanded. A new prediction model based on Hilbert Huang transform (HHT) and integration of improved empirical mode decomposition (IEMD) with feature selection and forecast engine is presented in this paper. The proposed approach is divided into three main sections. In the first section, the signal is decomposed by the proposed IEMD as an accurate decomposition tool. To increase the accuracy of the proposed method, a new interpolation method has been used instead of cubic spline curve (CSC) fitting in EMD. Then the obtained output is entered into the new feature selection procedure to choose the best candidate inputs. Finally, the signal is predicted by a hybrid forecast engine composed of support vector regression (SVR) based on an intelligent algorithm. The effectiveness of the proposed approach has been verified over a number of real-world engineering test cases in comparison with other well-known models. The obtained results prove the validity of the proposed method. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Predicting nucleic acid binding interfaces from structural models of proteins

PubMed Central

Dror, Iris; Shazman, Shula; Mukherjee, Srayanta; Zhang, Yang; Glaser, Fabian; Mandel-Gutfreund, Yael

2011-01-01

The function of DNA- and RNA-binding proteins can be inferred from the characterization and accurate prediction of their binding interfaces. However the main pitfall of various structure-based methods for predicting nucleic acid binding function is that they are all limited to a relatively small number of proteins for which high-resolution three dimensional structures are available. In this study, we developed a pipeline for extracting functional electrostatic patches from surfaces of protein structural models, obtained using the I-TASSER protein structure predictor. The largest positive patches are extracted from the protein surface using the patchfinder algorithm. We show that functional electrostatic patches extracted from an ensemble of structural models highly overlap the patches extracted from high-resolution structures. Furthermore, by testing our pipeline on a set of 55 known nucleic acid binding proteins for which I-TASSER produces high-quality models, we show that the method accurately identifies the nucleic acids binding interface on structural models of proteins. Employing a combined patch approach we show that patches extracted from an ensemble of models better predicts the real nucleic acid binding interfaces compared to patches extracted from independent models. Overall, these results suggest that combining information from a collection of low-resolution structural models could be a valuable approach for functional annotation. We suggest that our method will be further applicable for predicting other functional surfaces of proteins with unknown structure. PMID:22086767

Subarachnoid hemorrhage admissions retrospectively identified using a prediction model

PubMed Central

McIntyre, Lauralyn; Fergusson, Dean; Turgeon, Alexis; dos Santos, Marlise P.; Lum, Cheemun; Chassé, Michaël; Sinclair, John; Forster, Alan; van Walraven, Carl

2016-01-01

Objective: To create an accurate prediction model using variables collected in widely available health administrative data records to identify hospitalizations for primary subarachnoid hemorrhage (SAH). Methods: A previously established complete cohort of consecutive primary SAH patients was combined with a random sample of control hospitalizations. Chi-square recursive partitioning was used to derive and internally validate a model to predict the probability that a patient had primary SAH (due to aneurysm or arteriovenous malformation) using health administrative data. Results: A total of 10,322 hospitalizations with 631 having primary SAH (6.1%) were included in the study (5,122 derivation, 5,200 validation). In the validation patients, our recursive partitioning algorithm had a sensitivity of 96.5% (95% confidence interval [CI] 93.9–98.0), a specificity of 99.8% (95% CI 99.6–99.9), and a positive likelihood ratio of 483 (95% CI 254–879). In this population, patients meeting criteria for the algorithm had a probability of 45% of truly having primary SAH. Conclusions: Routinely collected health administrative data can be used to accurately identify hospitalized patients with a high probability of having a primary SAH. This algorithm may allow, upon validation, an easy and accurate method to create validated cohorts of primary SAH from either ruptured aneurysm or arteriovenous malformation. PMID:27629096

Towards A Predictive First Principles Understanding Of Molecular Adsorption On Graphene

DTIC Science & Technology

2016-10-05

used and developed state-of-the-art quantum mechanical methods to make accurate predictions about the interaction strength and adsorption structure...density functional theory, ab initio methods 16.  SECURITY CLASSIFICATION OF: 17.  LIMITATION OF ABSTRACT SAR 18.  NUMBER OF PAGES   11   19a.  NAME OF...important physical properties for a whole class of systems with weak non-covalent interactions, for example those involving the binding between water

Early Diagnosis and Intervention Strategies for Post-Traumatic Heterotopic Ossification in Severely Injured Extremities

DTIC Science & Technology

2013-10-01

study will recruit wounded warriors with severe extremity trauma, which places them at high risk for heterotopic ossification (HO); bone formation at...involved in HO; 2) to define accurate and practical methods to predict where HO will develop; and 3) to define potential therapies for prevention or...elicit HO. These tools also need to provide effective methods for early diagnosis or risk assessment (prediction) so that therapies for prevention or

Method for Accurately Calibrating a Spectrometer Using Broadband Light

NASA Technical Reports Server (NTRS)

Simmons, Stephen; Youngquist, Robert

2011-01-01

A novel method has been developed for performing very fine calibration of a spectrometer. This process is particularly useful for modern miniature charge-coupled device (CCD) spectrometers where a typical factory wavelength calibration has been performed and a finer, more accurate calibration is desired. Typically, the factory calibration is done with a spectral line source that generates light at known wavelengths, allowing specific pixels in the CCD array to be assigned wavelength values. This method is good to about 1 nm across the spectrometer s wavelength range. This new method appears to be accurate to about 0.1 nm, a factor of ten improvement. White light is passed through an unbalanced Michelson interferometer, producing an optical signal with significant spectral variation. A simple theory can be developed to describe this spectral pattern, so by comparing the actual spectrometer output against this predicted pattern, errors in the wavelength assignment made by the spectrometer can be determined.

Fan broadband interaction noise modeling using a low-order method

NASA Astrophysics Data System (ADS)

Grace, S. M.

2015-06-01

A low-order method for simulating broadband interaction noise downstream of the fan stage in a turbofan engine is explored in this paper. The particular noise source of interest is due to the interaction of the fan rotor wake with the fan exit guide vanes (FEGVs). The vanes are modeled as flat plates and the method utilizes strip theory relying on unsteady aerodynamic cascade theory at each strip. This paper shows predictions for 6 of the 9 cases from NASA's Source Diagnostic Test (SDT) and all 4 cases from the 2014 Fan Broadband Workshop Fundamental Case 2 (FC2). The turbulence in the rotor wake is taken from hot-wire data for the low speed SDT cases and the FC2 cases. Additionally, four different computational simulations of the rotor wake flow for all of the SDT rotor speeds have been used to determine the rotor wake turbulence parameters. Comparisons between predictions based on the different inputs highlight the possibility of a potential effect present in the hot-wire data for the SDT as well as the importance of accurately describing the turbulence length scale when using this model. The method produces accurate predictions of the spectral shape for all of the cases. It also predicts reasonably well all of the trends that can be considered based on the included cases such as vane geometry, vane count, turbulence level, and rotor speed.

Development of Physics-Based Hurricane Wave Response Functions: Application to Selected Sites on the U.S. Gulf Coast

NASA Astrophysics Data System (ADS)

McLaughlin, P. W.; Kaihatu, J. M.; Irish, J. L.; Taylor, N. R.; Slinn, D.

2013-12-01

Recent hurricane activity in the Gulf of Mexico has led to a need for accurate, computationally efficient prediction of hurricane damage so that communities can better assess risk of local socio-economic disruption. This study focuses on developing robust, physics based non-dimensional equations that accurately predict maximum significant wave height at different locations near a given hurricane track. These equations (denoted as Wave Response Functions, or WRFs) were developed from presumed physical dependencies between wave heights and hurricane characteristics and fit with data from numerical models of waves and surge under hurricane conditions. After curve fitting, constraints which correct for fully developed sea state were used to limit the wind wave growth. When applied to the region near Gulfport, MS, back prediction of maximum significant wave height yielded root mean square errors between 0.22-0.42 (m) at open coast stations and 0.07-0.30 (m) at bay stations when compared to the numerical model data. The WRF method was also applied to Corpus Christi, TX and Panama City, FL with similar results. Back prediction errors will be included in uncertainty evaluations connected to risk calculations using joint probability methods. These methods require thousands of simulations to quantify extreme value statistics, thus requiring the use of reduced methods such as the WRF to represent the relevant physical processes.

Eddy current loss analysis of open-slot fault-tolerant permanent-magnet machines based on conformal mapping method

NASA Astrophysics Data System (ADS)

Ji, Jinghua; Luo, Jianhua; Lei, Qian; Bian, Fangfang

2017-05-01

This paper proposed an analytical method, based on conformal mapping (CM) method, for the accurate evaluation of magnetic field and eddy current (EC) loss in fault-tolerant permanent-magnet (FTPM) machines. The aim of modulation function, applied in CM method, is to change the open-slot structure into fully closed-slot structure, whose air-gap flux density is easy to calculate analytically. Therefore, with the help of Matlab Schwarz-Christoffel (SC) Toolbox, both the magnetic flux density and EC density of FTPM machine are obtained accurately. Finally, time-stepped transient finite-element method (FEM) is used to verify the theoretical analysis, showing that the proposed method is able to predict the magnetic flux density and EC loss precisely.

Next Day Building Load Predictions based on Limited Input Features Using an On-Line Laterally Primed Adaptive Resonance Theory Artificial Neural Network.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, Christian Birk; Robinson, Matt; Yasaei, Yasser

Optimal integration of thermal energy storage within commercial building applications requires accurate load predictions. Several methods exist that provide an estimate of a buildings future needs. Methods include component-based models and data-driven algorithms. This work implemented a previously untested algorithm for this application that is called a Laterally Primed Adaptive Resonance Theory (LAPART) artificial neural network (ANN). The LAPART algorithm provided accurate results over a two month period where minimal historical data and a small amount of input types were available. These results are significant, because common practice has often overlooked the implementation of an ANN. ANN have often beenmore » perceived to be too complex and require large amounts of data to provide accurate results. The LAPART neural network was implemented in an on-line learning manner. On-line learning refers to the continuous updating of training data as time occurs. For this experiment, training began with a singe day and grew to two months of data. This approach provides a platform for immediate implementation that requires minimal time and effort. The results from the LAPART algorithm were compared with statistical regression and a component-based model. The comparison was based on the predictions linear relationship with the measured data, mean squared error, mean bias error, and cost savings achieved by the respective prediction techniques. The results show that the LAPART algorithm provided a reliable and cost effective means to predict the building load for the next day.« less

Modeling of glucose release from native and modified wheat starch gels during in vitro gastrointestinal digestion using artificial intelligence methods.

PubMed

Yousefi, A R; Razavi, Seyed M A

2017-04-01

Estimation of the amounts of glucose release (AGR) during gastrointestinal digestion can be useful to identify food of potential use in the diet of individuals with diabetes. In this work, adaptive neuro-fuzzy inference system (ANFIS), genetic algorithm-artificial neural network (GA-ANN) and group method of data handling (GMDH) models were applied to estimate the AGR from native (NWS), cross-linked (CLWS) and hydroxypropylated wheat starch (HPWS) gels during digestion under simulated gastrointestinal conditions. The GA-ANN and ANFIS were fed with 3 inputs of digestion time (1-120min), gel volume (7.5 and 15ml) and concentration (8 and 12%, w/w) for prediction of the AGR. The developed ANFIS predictions were close to the experimental data (r=0.977-0.996 and RMSE=0.225-0.619). The optimized GA-ANN, which included 6-7 hidden neurons, predicted the AGR with a good precision (r=0.984-0.993 and RMSE=0.338-0.588). Also, a three layers GMDH model with 3 neurons accurately predicted the AGR (r=0.979-0.986 and RMSE=0.339-0.443). Sensitivity analysis data demonstrated that the gel concentration was the most sensitive factor for prediction of the AGR. The results dedicated that the AGR will be accurately predictable through such soft computing methods providing less computational cost and time. Copyright © 2017 Elsevier B.V. All rights reserved.

Forensic use of the Greulich and Pyle atlas: prediction intervals and relevance.

PubMed

Chaumoitre, K; Saliba-Serre, B; Adalian, P; Signoli, M; Leonetti, G; Panuel, M

2017-03-01

The Greulich and Pyle (GP) atlas is one of the most frequently used methods of bone age (BA) estimation. Our aim is to assess its accuracy and to calculate the prediction intervals at 95% for forensic use. The study was conducted on a multi-ethnic sample of 2614 individuals (1423 boys and 1191 girls) referred to the university hospital of Marseille (France) for simple injuries. Hand radiographs were analysed using the GP atlas. Reliability of GP atlas and agreement between BA and chronological age (CA) were assessed and prediction intervals at 95% were calculated. The repeatability was excellent and the reproducibility was good. Pearson's linear correlation coefficient between CA and BA was 0.983. The mean difference between BA and CA was -0.18 years (boys) and 0.06 years (girls). The prediction interval at 95% for CA was given for each GP category and ranged between 1.2 and more than 4.5 years. The GP atlas is a reproducible and repeatable method that is still accurate for the present population, with a high correlation between BA and CA. The prediction intervals at 95% are wide, reflecting individual variability, and should be known when the method is used in forensic cases. • The GP atlas is still accurate at the present time. • There is a high correlation between bone age and chronological age. • Individual variability must be known when GP is used in forensic cases. • Prediction intervals (95%) are large; around 4 years after 10 year olds.

Can Mathematical Models Predict the Outcomes of Prostate Cancer Patients Undergoing Intermittent Androgen Deprivation Therapy?

NASA Astrophysics Data System (ADS)

Everett, R. A.; Packer, A. M.; Kuang, Y.

Androgen deprivation therapy is a common treatment for advanced or metastatic prostate cancer. Like the normal prostate, most tumors depend on androgens for proliferation and survival but often develop treatment resistance. Hormonal treatment causes many undesirable side effects which significantly decrease the quality of life for patients. Intermittently applying androgen deprivation in cycles reduces the total duration with these negative effects and may reduce selective pressure for resistance. We extend an existing model which used measurements of patient testosterone levels to accurately fit measured serum prostate specific antigen (PSA) levels. We test the model's predictive accuracy, using only a subset of the data to find parameter values. The results are compared with those of an existing piecewise linear model which does not use testosterone as an input. Since actual treatment protocol is to re-apply therapy when PSA levels recover beyond some threshold value, we develop a second method for predicting the PSA levels. Based on a small set of data from seven patients, our results showed that the piecewise linear model produced slightly more accurate results while the two predictive methods are comparable. This suggests that a simpler model may be more beneficial for a predictive use compared to a more biologically insightful model, although further research is needed in this field prior to implementing mathematical models as a predictive method in a clinical setting. Nevertheless, both models are an important step in this direction.

Can Mathematical Models Predict the Outcomes of Prostate Cancer Patients Undergoing Intermittent Androgen Deprivation Therapy?

NASA Astrophysics Data System (ADS)

Everett, R. A.; Packer, A. M.; Kuang, Y.

2014-04-01

Androgen deprivation therapy is a common treatment for advanced or metastatic prostate cancer. Like the normal prostate, most tumors depend on androgens for proliferation and survival but often develop treatment resistance. Hormonal treatment causes many undesirable side effects which significantly decrease the quality of life for patients. Intermittently applying androgen deprivation in cycles reduces the total duration with these negative effects and may reduce selective pressure for resistance. We extend an existing model which used measurements of patient testosterone levels to accurately fit measured serum prostate specific antigen (PSA) levels. We test the model's predictive accuracy, using only a subset of the data to find parameter values. The results are compared with those of an existing piecewise linear model which does not use testosterone as an input. Since actual treatment protocol is to re-apply therapy when PSA levels recover beyond some threshold value, we develop a second method for predicting the PSA levels. Based on a small set of data from seven patients, our results showed that the piecewise linear model produced slightly more accurate results while the two predictive methods are comparable. This suggests that a simpler model may be more beneficial for a predictive use compared to a more biologically insightful model, although further research is needed in this field prior to implementing mathematical models as a predictive method in a clinical setting. Nevertheless, both models are an important step in this direction.

Development of Improved Surface Integral Methods for Jet Aeroacoustic Predictions

NASA Technical Reports Server (NTRS)

Pilon, Anthony R.; Lyrintzis, Anastasios S.

1997-01-01

The accurate prediction of aerodynamically generated noise has become an important goal over the past decade. Aeroacoustics must now be an integral part of the aircraft design process. The direct calculation of aerodynamically generated noise with CFD-like algorithms is plausible. However, large computer time and memory requirements often make these predictions impractical. It is therefore necessary to separate the aeroacoustics problem into two parts, one in which aerodynamic sound sources are determined, and another in which the propagating sound is calculated. This idea is applied in acoustic analogy methods. However, in the acoustic analogy, the determination of far-field sound requires the solution of a volume integral. This volume integration again leads to impractical computer requirements. An alternative to the volume integrations can be found in the Kirchhoff method. In this method, Green's theorem for the linear wave equation is used to determine sound propagation based on quantities on a surface surrounding the source region. The change from volume to surface integrals represents a tremendous savings in the computer resources required for an accurate prediction. This work is concerned with the development of enhancements of the Kirchhoff method for use in a wide variety of aeroacoustics problems. This enhanced method, the modified Kirchhoff method, is shown to be a Green's function solution of Lighthill's equation. It is also shown rigorously to be identical to the methods of Ffowcs Williams and Hawkings. This allows for development of versatile computer codes which can easily alternate between the different Kirchhoff and Ffowcs Williams-Hawkings formulations, using the most appropriate method for the problem at hand. The modified Kirchhoff method is developed primarily for use in jet aeroacoustics predictions. Applications of the method are shown for two dimensional and three dimensional jet flows. Additionally, the enhancements are generalized so that they may be used in any aeroacoustics problem.

Evaluation of AUC(0-4) predictive methods for cyclosporine in kidney transplant patients.

PubMed

Aoyama, Takahiko; Matsumoto, Yoshiaki; Shimizu, Makiko; Fukuoka, Masamichi; Kimura, Toshimi; Kokubun, Hideya; Yoshida, Kazunari; Yago, Kazuo

2005-05-01

Cyclosporine (CyA) is the most commonly used immunosuppressive agent in patients who undergo kidney transplantation. Dosage adjustment of CyA is usually based on trough levels. Recently, trough levels have been replacing the area under the concentration-time curve during the first 4 h after CyA administration (AUC(0-4)). The aim of this study was to compare the predictive values obtained using three different methods of AUC(0-4) monitoring. AUC(0-4) was calculated from 0 to 4 h in early and stable renal transplant patients using the trapezoidal rule. The predicted AUC(0-4) was calculated using three different methods: the multiple regression equation reported by Uchida et al.; Bayesian estimation for modified population pharmacokinetic parameters reported by Yoshida et al.; and modified population pharmacokinetic parameters reported by Cremers et al. The predicted AUC(0-4) was assessed on the basis of predictive bias, precision, and correlation coefficient. The predicted AUC(0-4) values obtained using three methods through measurement of three blood samples showed small differences in predictive bias, precision, and correlation coefficient. In the prediction of AUC(0-4) measurement of one blood sample from stable renal transplant patients, the performance of the regression equation reported by Uchida depended on sampling time. On the other hand, the performance of Bayesian estimation with modified pharmacokinetic parameters reported by Yoshida through measurement of one blood sample, which is not dependent on sampling time, showed a small difference in the correlation coefficient. The prediction of AUC(0-4) using a regression equation required accurate sampling time. In this study, the prediction of AUC(0-4) using Bayesian estimation did not require accurate sampling time in the AUC(0-4) monitoring of CyA. Thus Bayesian estimation is assumed to be clinically useful in the dosage adjustment of CyA.

Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging.

PubMed

Hughes, Timothy J; Kandathil, Shaun M; Popelier, Paul L A

2015-02-05

As intermolecular interactions such as the hydrogen bond are electrostatic in origin, rigorous treatment of this term within force field methodologies should be mandatory. We present a method able of accurately reproducing such interactions for seven van der Waals complexes. It uses atomic multipole moments up to hexadecupole moment mapped to the positions of the nuclear coordinates by the machine learning method kriging. Models were built at three levels of theory: HF/6-31G(**), B3LYP/aug-cc-pVDZ and M06-2X/aug-cc-pVDZ. The quality of the kriging models was measured by their ability to predict the electrostatic interaction energy between atoms in external test examples for which the true energies are known. At all levels of theory, >90% of test cases for small van der Waals complexes were predicted within 1 kJ mol(-1), decreasing to 60-70% of test cases for larger base pair complexes. Models built on moments obtained at B3LYP and M06-2X level generally outperformed those at HF level. For all systems the individual interactions were predicted with a mean unsigned error of less than 1 kJ mol(-1). Copyright © 2013 Elsevier B.V. All rights reserved.

Discrete Element Method Simulations of the Inter-Particle Contact Parameters for the Mono-Sized Iron Ore Particles.

PubMed

Li, Tongqing; Peng, Yuxing; Zhu, Zhencai; Zou, Shengyong; Yin, Zixin

2017-05-11

Aiming at predicting what happens in reality inside mills, the contact parameters of iron ore particles for discrete element method (DEM) simulations should be determined accurately. To allow the irregular shape to be accurately determined, the sphere clump method was employed in modelling the particle shape. The inter-particle contact parameters were systematically altered whilst the contact parameters between the particle and wall were arbitrarily assumed, in order to purely assess its impact on the angle of repose for the mono-sized iron ore particles. Results show that varying the restitution coefficient over the range considered does not lead to any obvious difference in the angle of repose, but the angle of repose has strong sensitivity to the rolling/static friction coefficient. The impacts of the rolling/static friction coefficient on the angle of repose are interrelated, and increasing the inter-particle rolling/static friction coefficient can evidently increase the angle of repose. However, the impact of the static friction coefficient is more profound than that of the rolling friction coefficient. Finally, a predictive equation is established and a very close agreement between the predicted and simulated angle of repose is attained. This predictive equation can enormously shorten the inter-particle contact parameters calibration time that can help in the implementation of DEM simulations.

A RSM-based predictive model to characterize heat treating parameters of D2 steel using combined Barkhausen noise and hysteresis loop methods

NASA Astrophysics Data System (ADS)

Kahrobaee, Saeed; Hejazi, Taha-Hossein

2017-07-01

Austenitizing and tempering temperatures are the effective characteristics in heat treating process of AISI D2 tool steel. Therefore, controlling them enables the heat treatment process to be designed more accurately which results in more balanced mechanical properties. The aim of this work is to develop a multiresponse predictive model that enables finding these characteristics based on nondestructive tests by a set of parameters of the magnetic Barkhausen noise technique and hysteresis loop method. To produce various microstructural changes, identical specimens from the AISI D2 steel sheet were austenitized in the range 1025-1130 °C, for 30 min, oil-quenched and finally tempered at various temperatures between 200 °C and 650 °C. A set of nondestructive data have been gathered based on general factorial design of experiments and used for training and testing the multiple response surface model. Finally, an optimization model has been proposed to achieve minimal error prediction. Results revealed that applying Barkhausen and hysteresis loop methods, simultaneously, coupling to the multiresponse model, has a potential to be used as a reliable and accurate nondestructive tool for predicting austenitizing and tempering temperatures (which, in turn, led to characterizing the microstructural changes) of the parts with unknown heat treating conditions.

Infant Maltreatment-Related Mortality in Alaska: Correcting the Count and Using Birth Certificates to Predict Mortality

ERIC Educational Resources Information Center

Parrish, Jared W.; Gessner, Bradford D.

2010-01-01

Objectives: To accurately count the number of infant maltreatment-related fatalities and to use information from the birth certificates to predict infant maltreatment-related deaths. Methods: A population-based retrospective cohort study of infants born in Alaska for the years 1992 through 2005 was conducted. Risk factor variables were ascertained…

Predicting School Readiness from Neurodevelopmental Assessments at Age 2 Years after Respiratory Distress Syndrome in Infants Born Preterm

ERIC Educational Resources Information Center

Patrianakos-Hoobler, Athena I.; Msall, Michael E.; Huo, Dezheng; Marks, Jeremy D.; Plesha-Troyke, Susan; Schreiber, Michael D.

2010-01-01

Aim: To determine whether neurodevelopmental outcomes at the age of 2 years accurately predict school readiness in children who survived respiratory distress syndrome after preterm birth. Method: Our cohort included 121 preterm infants who received surfactant and ventilation and were enrolled in a randomized controlled study of inhaled nitric…

GlobalSoilMap France: High-resolution spatial modelling the soils of France up to two meter depth.

PubMed

Mulder, V L; Lacoste, M; Richer-de-Forges, A C; Arrouays, D

2016-12-15

This work presents the first GlobalSoilMap (GSM) products for France. We developed an automatic procedure for mapping the primary soil properties (clay, silt, sand, coarse elements, pH, soil organic carbon (SOC), cation exchange capacity (CEC) and soil depth). The procedure employed a data-mining technique and a straightforward method for estimating the 90% confidence intervals (CIs). The most accurate models were obtained for pH, sand and silt. Next, CEC, clay and SOC were found reasonably accurate predicted. Coarse elements and soil depth were the least accurate of all models. Overall, all models were considered robust; important indicators for this were 1) the small difference in model diagnostics between the calibration and cross-validation set, 2) the unbiased mean predictions, 3) the smaller spatial structure of the prediction residuals in comparison to the observations and 4) the similar performance compared to other developed GlobalSoilMap products. Nevertheless, the confidence intervals (CIs) were rather wide for all soil properties. The median predictions became less reliable with increasing depth, as indicated by the increase of CIs with depth. In addition, model accuracy and the corresponding CIs varied depending on the soil variable of interest, soil depth and geographic location. These findings indicated that the CIs are as informative as the model diagnostics. In conclusion, the presented method resulted in reasonably accurate predictions for the majority of the soil properties. End users can employ the products for different purposes, as was demonstrated with some practical examples. The mapping routine is flexible for cloud-computing and provides ample opportunity to be further developed when desired by its users. This allows regional and international GSM partners with fewer resources to develop their own products or, otherwise, to improve the current routine and work together towards a robust high-resolution digital soil map of the world. Copyright © 2016 Elsevier B.V. All rights reserved.

Predict the Medicare Functional Classification Level (K-level) using the Amputee Mobility Predictor in people with unilateral transfemoral and transtibial amputation: A pilot study.

PubMed

Dillon, Michael P; Major, Matthew J; Kaluf, Brian; Balasanov, Yuri; Fatone, Stefania

2018-04-01

While Amputee Mobility Predictor scores differ between Medicare Functional Classification Levels (K-level), this does not demonstrate that the Amputee Mobility Predictor can accurately predict K-level. To determine how accurately K-level could be predicted using the Amputee Mobility Predictor in combination with patient characteristics for persons with transtibial and transfemoral amputation. Prediction. A cumulative odds ordinal logistic regression was built to determine the effect that the Amputee Mobility Predictor, in combination with patient characteristics, had on the odds of being assigned to a particular K-level in 198 people with transtibial or transfemoral amputation. For people assigned to the K2 or K3 level by their clinician, the Amputee Mobility Predictor predicted the clinician-assigned K-level more than 80% of the time. For people assigned to the K1 or K4 level by their clinician, the prediction of clinician-assigned K-level was less accurate. The odds of being in a higher K-level improved with younger age and transfemoral amputation. Ordinal logistic regression can be used to predict the odds of being assigned to a particular K-level using the Amputee Mobility Predictor and patient characteristics. This pilot study highlighted critical method design issues, such as potential predictor variables and sample size requirements for future prospective research. Clinical relevance This pilot study demonstrated that the odds of being assigned a particular K-level could be predicted using the Amputee Mobility Predictor score and patient characteristics. While the model seemed sufficiently accurate to predict clinician assignment to the K2 or K3 level, further work is needed in larger and more representative samples, particularly for people with low (K1) and high (K4) levels of mobility, to be confident in the model's predictive value prior to use in clinical practice.

Comparison of forward flight effects theory of A. Michalke and U. Michel with measured data

NASA Technical Reports Server (NTRS)

Rawls, J. W., Jr.

1983-01-01

The scaling laws of a Michalke and Michel predict flyover noise of a single stream shock free circular jet from static data or static predictions. The theory is based on a farfield solution to Lighthill's equation and includes density terms which are important for heated jets. This theory is compared with measured data using two static jet noise prediction methods. The comparisons indicate the theory yields good results when the static noise levels are accurately predicted.

Prediction of packaging seal life using thermoanalytical techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nigrey, P.J.

1997-11-01

In this study, Thermogravimetric Analysis (TGA) has been used to study silicone, Viton and Ethylene Propylene (EPDM) rubber. The studies have shown that TGA accurately predicts the relative order of thermo-oxidative stability of these three materials from the calculated activation energies. As expected, the greatest thermal stability was found in silicone rubber followed by Viton and EPDM rubber. The calculated lifetimes for these materials were in relatively close agreement with published values. The preliminary results also accurately reflect decreased thermal stability and lifetime for EPDM rubber exposed to radiation and chemicals. These results suggest TGA provides a rapid method tomore » evaluate material stability.« less

Complete fold annotation of the human proteome using a novel structural feature space.

PubMed

Middleton, Sarah A; Illuminati, Joseph; Kim, Junhyong

2017-04-13

Recognition of protein structural fold is the starting point for many structure prediction tools and protein function inference. Fold prediction is computationally demanding and recognizing novel folds is difficult such that the majority of proteins have not been annotated for fold classification. Here we describe a new machine learning approach using a novel feature space that can be used for accurate recognition of all 1,221 currently known folds and inference of unknown novel folds. We show that our method achieves better than 94% accuracy even when many folds have only one training example. We demonstrate the utility of this method by predicting the folds of 34,330 human protein domains and showing that these predictions can yield useful insights into potential biological function, such as prediction of RNA-binding ability. Our method can be applied to de novo fold prediction of entire proteomes and identify candidate novel fold families.

Complete fold annotation of the human proteome using a novel structural feature space

PubMed Central

Middleton, Sarah A.; Illuminati, Joseph; Kim, Junhyong

2017-01-01

Recognition of protein structural fold is the starting point for many structure prediction tools and protein function inference. Fold prediction is computationally demanding and recognizing novel folds is difficult such that the majority of proteins have not been annotated for fold classification. Here we describe a new machine learning approach using a novel feature space that can be used for accurate recognition of all 1,221 currently known folds and inference of unknown novel folds. We show that our method achieves better than 94% accuracy even when many folds have only one training example. We demonstrate the utility of this method by predicting the folds of 34,330 human protein domains and showing that these predictions can yield useful insights into potential biological function, such as prediction of RNA-binding ability. Our method can be applied to de novo fold prediction of entire proteomes and identify candidate novel fold families. PMID:28406174

Hybrid ARIMAX quantile regression method for forecasting short term electricity consumption in east java

NASA Astrophysics Data System (ADS)

Prastuti, M.; Suhartono; Salehah, NA

2018-04-01

The need for energy supply, especially for electricity in Indonesia has been increasing in the last past years. Furthermore, the high electricity usage by people at different times leads to the occurrence of heteroscedasticity issue. Estimate the electricity supply that could fulfilled the community’s need is very important, but the heteroscedasticity issue often made electricity forecasting hard to be done. An accurate forecast of electricity consumptions is one of the key challenges for energy provider to make better resources and service planning and also take control actions in order to balance the electricity supply and demand for community. In this paper, hybrid ARIMAX Quantile Regression (ARIMAX-QR) approach was proposed to predict the short-term electricity consumption in East Java. This method will also be compared to time series regression using RMSE, MAPE, and MdAPE criteria. The data used in this research was the electricity consumption per half-an-hour data during the period of September 2015 to April 2016. The results show that the proposed approach can be a competitive alternative to forecast short-term electricity in East Java. ARIMAX-QR using lag values and dummy variables as predictors yield more accurate prediction in both in-sample and out-sample data. Moreover, both time series regression and ARIMAX-QR methods with addition of lag values as predictor could capture accurately the patterns in the data. Hence, it produces better predictions compared to the models that not use additional lag variables.

Local Debonding and Fiber Breakage in Composite Materials Modeled Accurately

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Arnold, Steven M.

2001-01-01

A prerequisite for full utilization of composite materials in aerospace components is accurate design and life prediction tools that enable the assessment of component performance and reliability. Such tools assist both structural analysts, who design and optimize structures composed of composite materials, and materials scientists who design and optimize the composite materials themselves. NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) software package (http://www.grc.nasa.gov/WWW/LPB/mac) addresses this need for composite design and life prediction tools by providing a widely applicable and accurate approach to modeling composite materials. Furthermore, MAC/GMC serves as a platform for incorporating new local models and capabilities that are under development at NASA, thus enabling these new capabilities to progress rapidly to a stage in which they can be employed by the code's end users.

Vesicular stomatitis forecasting based on Google Trends

PubMed Central

Lu, Yi; Zhou, GuangYa; Chen, Qin

2018-01-01

Background Vesicular stomatitis (VS) is an important viral disease of livestock. The main feature of VS is irregular blisters that occur on the lips, tongue, oral mucosa, hoof crown and nipple. Humans can also be infected with vesicular stomatitis and develop meningitis. This study analyses 2014 American VS outbreaks in order to accurately predict vesicular stomatitis outbreak trends. Methods American VS outbreaks data were collected from OIE. The data for VS keywords were obtained by inputting 24 disease-related keywords into Google Trends. After calculating the Pearson and Spearman correlation coefficients, it was found that there was a relationship between outbreaks and keywords derived from Google Trends. Finally, the predicted model was constructed based on qualitative classification and quantitative regression. Results For the regression model, the Pearson correlation coefficients between the predicted outbreaks and actual outbreaks are 0.953 and 0.948, respectively. For the qualitative classification model, we constructed five classification predictive models and chose the best classification predictive model as the result. The results showed, SN (sensitivity), SP (specificity) and ACC (prediction accuracy) values of the best classification predictive model are 78.52%,72.5% and 77.14%, respectively. Conclusion This study applied Google search data to construct a qualitative classification model and a quantitative regression model. The results show that the method is effective and that these two models obtain more accurate forecast. PMID:29385198

Star tracking method based on multiexposure imaging for intensified star trackers.

PubMed

Yu, Wenbo; Jiang, Jie; Zhang, Guangjun

2017-07-20

The requirements for the dynamic performance of star trackers are rapidly increasing with the development of space exploration technologies. However, insufficient knowledge of the angular acceleration has largely decreased the performance of the existing star tracking methods, and star trackers may even fail to track under highly dynamic conditions. This study proposes a star tracking method based on multiexposure imaging for intensified star trackers. The accurate estimation model of the complete motion parameters, including the angular velocity and angular acceleration, is established according to the working characteristic of multiexposure imaging. The estimation of the complete motion parameters is utilized to generate the predictive star image accurately. Therefore, the correct matching and tracking between stars in the real and predictive star images can be reliably accomplished under highly dynamic conditions. Simulations with specific dynamic conditions are conducted to verify the feasibility and effectiveness of the proposed method. Experiments with real starry night sky observation are also conducted for further verification. Simulations and experiments demonstrate that the proposed method is effective and shows excellent performance under highly dynamic conditions.

PrePhyloPro: phylogenetic profile-based prediction of whole proteome linkages

PubMed Central

Niu, Yulong; Liu, Chengcheng; Moghimyfiroozabad, Shayan; Yang, Yi

2017-01-01

Direct and indirect functional links between proteins as well as their interactions as part of larger protein complexes or common signaling pathways may be predicted by analyzing the correlation of their evolutionary patterns. Based on phylogenetic profiling, here we present a highly scalable and time-efficient computational framework for predicting linkages within the whole human proteome. We have validated this method through analysis of 3,697 human pathways and molecular complexes and a comparison of our results with the prediction outcomes of previously published co-occurrency model-based and normalization methods. Here we also introduce PrePhyloPro, a web-based software that uses our method for accurately predicting proteome-wide linkages. We present data on interactions of human mitochondrial proteins, verifying the performance of this software. PrePhyloPro is freely available at http://prephylopro.org/phyloprofile/. PMID:28875072

Unscented Kalman Filter-Trained Neural Networks for Slip Model Prediction

PubMed Central

Li, Zhencai; Wang, Yang; Liu, Zhen

2016-01-01

The purpose of this work is to investigate the accurate trajectory tracking control of a wheeled mobile robot (WMR) based on the slip model prediction. Generally, a nonholonomic WMR may increase the slippage risk, when traveling on outdoor unstructured terrain (such as longitudinal and lateral slippage of wheels). In order to control a WMR stably and accurately under the effect of slippage, an unscented Kalman filter and neural networks (NNs) are applied to estimate the slip model in real time. This method exploits the model approximating capabilities of nonlinear state–space NN, and the unscented Kalman filter is used to train NN’s weights online. The slip parameters can be estimated and used to predict the time series of deviation velocity, which can be used to compensate control inputs of a WMR. The results of numerical simulation show that the desired trajectory tracking control can be performed by predicting the nonlinear slip model. PMID:27467703

Reliability and Validity of the Load-Velocity Relationship to Predict the 1RM Back Squat.

PubMed

Banyard, Harry G; Nosaka, Kazunori; Haff, G Gregory

2017-07-01

Banyard, HG, Nosaka, K, and Haff, GG. Reliability and validity of the load-velocity relationship to predict the 1RM back squat. J Strength Cond Res 31(7): 1897-1904, 2017-This study investigated the reliability and validity of the load-velocity relationship to predict the free-weight back squat one repetition maximum (1RM). Seventeen strength-trained males performed three 1RM assessments on 3 separate days. All repetitions were performed to full depth with maximal concentric effort. Predicted 1RMs were calculated by entering the mean concentric velocity of the 1RM (V1RM) into an individualized linear regression equation, which was derived from the load-velocity relationship of 3 (20, 40, 60% of 1RM), 4 (20, 40, 60, 80% of 1RM), or 5 (20, 40, 60, 80, 90% of 1RM) incremental warm-up sets. The actual 1RM (140.3 ± 27.2 kg) was very stable between 3 trials (ICC = 0.99; SEM = 2.9 kg; CV = 2.1%; ES = 0.11). Predicted 1RM from 5 warm-up sets up to and including 90% of 1RM was the most reliable (ICC = 0.92; SEM = 8.6 kg; CV = 5.7%; ES = -0.02) and valid (r = 0.93; SEE = 10.6 kg; CV = 7.4%; ES = 0.71) of the predicted 1RM methods. However, all predicted 1RMs were significantly different (p ≤ 0.05; ES = 0.71-1.04) from the actual 1RM. Individual variation for the actual 1RM was small between trials ranging from -5.6 to 4.8% compared with the most accurate predictive method up to 90% of 1RM, which was more variable (-5.5 to 27.8%). Importantly, the V1RM (0.24 ± 0.06 m·s) was unreliable between trials (ICC = 0.42; SEM = 0.05 m·s; CV = 22.5%; ES = 0.14). The load-velocity relationship for the full depth free-weight back squat showed moderate reliability and validity but could not accurately predict 1RM, which was stable between trials. Thus, the load-velocity relationship 1RM prediction method used in this study cannot accurately modify sessional training loads because of large V1RM variability.

Dynamic non-equilibrium wall-modeling for large eddy simulation at high Reynolds numbers

NASA Astrophysics Data System (ADS)

Kawai, Soshi; Larsson, Johan

2013-01-01

A dynamic non-equilibrium wall-model for large-eddy simulation at arbitrarily high Reynolds numbers is proposed and validated on equilibrium boundary layers and a non-equilibrium shock/boundary-layer interaction problem. The proposed method builds on the prior non-equilibrium wall-models of Balaras et al. [AIAA J. 34, 1111-1119 (1996)], 10.2514/3.13200 and Wang and Moin [Phys. Fluids 14, 2043-2051 (2002)], 10.1063/1.1476668: the failure of these wall-models to accurately predict the skin friction in equilibrium boundary layers is shown and analyzed, and an improved wall-model that solves this issue is proposed. The improvement stems directly from reasoning about how the turbulence length scale changes with wall distance in the inertial sublayer, the grid resolution, and the resolution-characteristics of numerical methods. The proposed model yields accurate resolved turbulence, both in terms of structure and statistics for both the equilibrium and non-equilibrium flows without the use of ad hoc corrections. Crucially, the model accurately predicts the skin friction, something that existing non-equilibrium wall-models fail to do robustly.

Linear Elastic and Cohesive Fracture Analysis to Model Hydraulic Fracture in Brittle and Ductile Rocks

NASA Astrophysics Data System (ADS)

Yao, Yao

2012-05-01

Hydraulic fracturing technology is being widely used within the oil and gas industry for both waste injection and unconventional gas production wells. It is essential to predict the behavior of hydraulic fractures accurately based on understanding the fundamental mechanism(s). The prevailing approach for hydraulic fracture modeling continues to rely on computational methods based on Linear Elastic Fracture Mechanics (LEFM). Generally, these methods give reasonable predictions for hard rock hydraulic fracture processes, but still have inherent limitations, especially when fluid injection is performed in soft rock/sand or other non-conventional formations. These methods typically give very conservative predictions on fracture geometry and inaccurate estimation of required fracture pressure. One of the reasons the LEFM-based methods fail to give accurate predictions for these materials is that the fracture process zone ahead of the crack tip and softening effect should not be neglected in ductile rock fracture analysis. A 3D pore pressure cohesive zone model has been developed and applied to predict hydraulic fracturing under fluid injection. The cohesive zone method is a numerical tool developed to model crack initiation and growth in quasi-brittle materials considering the material softening effect. The pore pressure cohesive zone model has been applied to investigate the hydraulic fracture with different rock properties. The hydraulic fracture predictions of a three-layer water injection case have been compared using the pore pressure cohesive zone model with revised parameters, LEFM-based pseudo 3D model, a Perkins-Kern-Nordgren (PKN) model, and an analytical solution. Based on the size of the fracture process zone and its effect on crack extension in ductile rock, the fundamental mechanical difference of LEFM and cohesive fracture mechanics-based methods is discussed. An effective fracture toughness method has been proposed to consider the fracture process zone effect on the ductile rock fracture.

Development of Dimensionless Surge Response Functions for Hazard Assessment at Panama City, Florida

NASA Astrophysics Data System (ADS)

Taylor, N. R.; Irish, J. L.; Hagen, S. C.; Kaihatu, J. M.; McLaughlin, P. W.

2013-12-01

Reliable and robust methods of extreme value analysis in hurricane surge forecasting are of high importance in the coastal engineering profession. The Joint Probability Method (JPM) has become the preferred statistical method over the Historical Surge Population (HSP) method, due to its ability to give more accurate surge predictions, as demonstrated by Irish et. al in 2011 (J. Geophys. Res.). One disadvantage to this method is its high computational cost; a single location can require hundreds of simulated storms, each needing one thousand computational hours or more to complete. One way of overcoming this issue is to use an interpolating function, called a surge response function, to reduce the required number of simulations to a manageable number. These sampling methods, which use physical scaling laws, have been shown to significantly reduce the number of simulated storms needed for application of the JPM method. In 2008, Irish et. al. (J. Phys. Oceanogr.) demonstrated that hurricane surge scales primarily as a function of storm size and intensity. Additionally, Song et. al. in 2012 (Nat. Hazards) has shown that surge response functions incorporating bathymetric variations yield highly accurate surge estimates along the Texas coastline. This study applies the Song. et. al. model to 73 stations along the open coast, and 273 stations within the bays, in Panama City, Florida. The model performs well for the open coast and bay areas; surge levels at most stations along the open coast were predicted with RMS errors below 0.40 meters, and R2 values at or above 0.80. The R2 values for surge response functions within bays were consistently at or above 0.75. Surge levels at most stations within the North Bay and East Bay were predicted with RMS errors below 0.40 meters; within the West Bay, surge was predicted with RMS errors below 0.52 meters. Accurately interpolating surge values along the Panama City coast and bays enables efficient use of the JPM model in order to develop reliable probabilistic surge estimates for use in planning and design for hurricane mitigation.

Estimating suspended sediment load with multivariate adaptive regression spline, teaching-learning based optimization, and artificial bee colony models.

PubMed

Yilmaz, Banu; Aras, Egemen; Nacar, Sinan; Kankal, Murat

2018-05-23

The functional life of a dam is often determined by the rate of sediment delivery to its reservoir. Therefore, an accurate estimate of the sediment load in rivers with dams is essential for designing and predicting a dam's useful lifespan. The most credible method is direct measurements of sediment input, but this can be very costly and it cannot always be implemented at all gauging stations. In this study, we tested various regression models to estimate suspended sediment load (SSL) at two gauging stations on the Çoruh River in Turkey, including artificial bee colony (ABC), teaching-learning-based optimization algorithm (TLBO), and multivariate adaptive regression splines (MARS). These models were also compared with one another and with classical regression analyses (CRA). Streamflow values and previously collected data of SSL were used as model inputs with predicted SSL data as output. Two different training and testing dataset configurations were used to reinforce the model accuracy. For the MARS method, the root mean square error value was found to range between 35% and 39% for the test two gauging stations, which was lower than errors for other models. Error values were even lower (7% to 15%) using another dataset. Our results indicate that simultaneous measurements of streamflow with SSL provide the most effective parameter for obtaining accurate predictive models and that MARS is the most accurate model for predicting SSL. Copyright © 2017 Elsevier B.V. All rights reserved.

Resting Energy Expenditure Prediction in Recreational Athletes of 18–35 Years: Confirmation of Cunningham Equation and an Improved Weight-Based Alternative

PubMed Central

ten Haaf, Twan; Weijs, Peter J. M.

2014-01-01

Introduction Resting energy expenditure (REE) is expected to be higher in athletes because of their relatively high fat free mass (FFM). Therefore, REE predictive equation for recreational athletes may be required. The aim of this study was to validate existing REE predictive equations and to develop a new recreational athlete specific equation. Methods 90 (53M, 37F) adult athletes, exercising on average 9.1±5.0 hours a week and 5.0±1.8 times a week, were included. REE was measured using indirect calorimetry (Vmax Encore n29), FFM and FM were measured using air displacement plethysmography. Multiple linear regression analysis was used to develop a new FFM-based and weight-based REE predictive equation. The percentage accurate predictions (within 10% of measured REE), percentage bias, root mean square error and limits of agreement were calculated. Results The Cunningham equation and the new weight-based equation and the new FFM-based equation performed equally well. De Lorenzo's equation predicted REE less accurate, but better than the other generally used REE predictive equations. Harris-Benedict, WHO, Schofield, Mifflin and Owen all showed less than 50% accuracy. Conclusion For a population of (Dutch) recreational athletes, the REE can accurately be predicted with the existing Cunningham equation. Since body composition measurement is not always possible, and other generally used equations fail, the new weight-based equation is advised for use in sports nutrition. PMID:25275434

Evaluation of the Predictive Validity of Thermography in Identifying Extravasation With Intravenous Chemotherapy Infusions.

PubMed

Matsui, Yuko; Murayama, Ryoko; Tanabe, Hidenori; Oe, Makoto; Motoo, Yoshiharu; Wagatsuma, Takanori; Michibuchi, Michiko; Kinoshita, Sachiko; Sakai, Keiko; Konya, Chizuko; Sugama, Junko; Sanada, Hiromi

Early detection of extravasation is important, but conventional methods of detection lack objectivity and reliability. This study evaluated the predictive validity of thermography for identifying extravasation during intravenous antineoplastic therapy. Of 257 patients who received chemotherapy through peripheral veins, extravasation was identified in 26. Thermography was performed every 15 to 30 minutes during the infusions. Sensitivity, specificity, positive predictive value, and negative predictive value using thermography were 84.6%, 94.8%, 64.7%, and 98.2%, respectively. This study showed that thermography offers an accurate prediction of extravasation.

Wheat mill stream properties for discrete element method modeling

USDA-ARS?s Scientific Manuscript database

A discrete phase approach based on individual wheat kernel characteristics is needed to overcome the limitations of previous statistical models and accurately predict the milling behavior of wheat. As a first step to develop a discrete element method (DEM) model for the wheat milling process, this s...

A Data Driven Model for Predicting RNA-Protein Interactions based on Gradient Boosting Machine.

PubMed

Jain, Dharm Skandh; Gupte, Sanket Rajan; Aduri, Raviprasad

2018-06-22

RNA protein interactions (RPI) play a pivotal role in the regulation of various biological processes. Experimental validation of RPI has been time-consuming, paving the way for computational prediction methods. The major limiting factor of these methods has been the accuracy and confidence of the predictions, and our in-house experiments show that they fail to accurately predict RPI involving short RNA sequences such as TERRA RNA. Here, we present a data-driven model for RPI prediction using a gradient boosting classifier. Amino acids and nucleotides are classified based on the high-resolution structural data of RNA protein complexes. The minimum structural unit consisting of five residues is used as the descriptor. Comparative analysis of existing methods shows the consistently higher performance of our method irrespective of the length of RNA present in the RPI. The method has been successfully applied to map RPI networks involving both long noncoding RNA as well as TERRA RNA. The method is also shown to successfully predict RNA and protein hubs present in RPI networks of four different organisms. The robustness of this method will provide a way for predicting RPI networks of yet unknown interactions for both long noncoding RNA and microRNA.

Sequence2Vec: a novel embedding approach for modeling transcription factor binding affinity landscape.

PubMed

Dai, Hanjun; Umarov, Ramzan; Kuwahara, Hiroyuki; Li, Yu; Song, Le; Gao, Xin

2017-11-15

An accurate characterization of transcription factor (TF)-DNA affinity landscape is crucial to a quantitative understanding of the molecular mechanisms underpinning endogenous gene regulation. While recent advances in biotechnology have brought the opportunity for building binding affinity prediction methods, the accurate characterization of TF-DNA binding affinity landscape still remains a challenging problem. Here we propose a novel sequence embedding approach for modeling the transcription factor binding affinity landscape. Our method represents DNA binding sequences as a hidden Markov model which captures both position specific information and long-range dependency in the sequence. A cornerstone of our method is a novel message passing-like embedding algorithm, called Sequence2Vec, which maps these hidden Markov models into a common nonlinear feature space and uses these embedded features to build a predictive model. Our method is a novel combination of the strength of probabilistic graphical models, feature space embedding and deep learning. We conducted comprehensive experiments on over 90 large-scale TF-DNA datasets which were measured by different high-throughput experimental technologies. Sequence2Vec outperforms alternative machine learning methods as well as the state-of-the-art binding affinity prediction methods. Our program is freely available at https://github.com/ramzan1990/sequence2vec. xin.gao@kaust.edu.sa or lsong@cc.gatech.edu. Supplementary data are available at Bioinformatics online. © The Author(s) 2017. Published by Oxford University Press.

Quantitating Organoleptic Volatile Phenols in Smoke-Exposed Vitis vinifera Berries.

PubMed

Noestheden, Matthew; Thiessen, Katelyn; Dennis, Eric G; Tiet, Ben; Zandberg, Wesley F

2017-09-27

Accurate methods for quantitating volatile phenols (i.e., guaiacol, syringol, 4-ethylphenol, etc.) in smoke-exposed Vitis vinifera berries prior to fermentation are needed to predict the likelihood of perceptible smoke taint following vinification. Reported here is a complete, cross-validated analytical workflow to accurately quantitate free and glycosidically bound volatile phenols in smoke-exposed berries using liquid-liquid extraction, acid-mediated hydrolysis, and gas chromatography-tandem mass spectrometry. The reported workflow addresses critical gaps in existing methods for volatile phenols that impact quantitative accuracy, most notably the effect of injection port temperature and the variability in acid-mediated hydrolytic procedures currently used. Addressing these deficiencies will help the wine industry make accurate, informed decisions when producing wines from smoke-exposed berries.

A novel principal component analysis for spatially misaligned multivariate air pollution data.

PubMed

Jandarov, Roman A; Sheppard, Lianne A; Sampson, Paul D; Szpiro, Adam A

2017-01-01

We propose novel methods for predictive (sparse) PCA with spatially misaligned data. These methods identify principal component loading vectors that explain as much variability in the observed data as possible, while also ensuring the corresponding principal component scores can be predicted accurately by means of spatial statistics at locations where air pollution measurements are not available. This will make it possible to identify important mixtures of air pollutants and to quantify their health effects in cohort studies, where currently available methods cannot be used. We demonstrate the utility of predictive (sparse) PCA in simulated data and apply the approach to annual averages of particulate matter speciation data from national Environmental Protection Agency (EPA) regulatory monitors.

Method to predict relative hydriding within a group of zirconium alloys under nuclear irradiation

DOEpatents

Johnson, A.B. Jr.; Levy, I.S.; Trimble, D.J.; Lanning, D.D.; Gerber, F.S.

1990-04-10

An out-of-reactor method for screening to predict relative in-reactor hydriding behavior of zirconium-based materials is disclosed. Samples of zirconium-based materials having different compositions and/or fabrication methods are autoclaved in a relatively concentrated (0.3 to 1.0M) aqueous lithium hydroxide solution at constant temperatures within the water reactor coolant temperature range (280 to 316 C). Samples tested by this out-of-reactor procedure, when compared on the basis of the ratio of hydrogen weight gain to oxide weight gain, accurately predict the relative rate of hydriding for the same materials when subject to in-reactor (irradiated) corrosion. 1 figure.

Sequence-Based Prediction of RNA-Binding Proteins Using Random Forest with Minimum Redundancy Maximum Relevance Feature Selection.

PubMed

Ma, Xin; Guo, Jing; Sun, Xiao

2015-01-01

The prediction of RNA-binding proteins is one of the most challenging problems in computation biology. Although some studies have investigated this problem, the accuracy of prediction is still not sufficient. In this study, a highly accurate method was developed to predict RNA-binding proteins from amino acid sequences using random forests with the minimum redundancy maximum relevance (mRMR) method, followed by incremental feature selection (IFS). We incorporated features of conjoint triad features and three novel features: binding propensity (BP), nonbinding propensity (NBP), and evolutionary information combined with physicochemical properties (EIPP). The results showed that these novel features have important roles in improving the performance of the predictor. Using the mRMR-IFS method, our predictor achieved the best performance (86.62% accuracy and 0.737 Matthews correlation coefficient). High prediction accuracy and successful prediction performance suggested that our method can be a useful approach to identify RNA-binding proteins from sequence information.

Lung tumor diagnosis and subtype discovery by gene expression profiling.

PubMed

Wang, Lu-yong; Tu, Zhuowen

2006-01-01

The optimal treatment of patients with complex diseases, such as cancers, depends on the accurate diagnosis by using a combination of clinical and histopathological data. In many scenarios, it becomes tremendously difficult because of the limitations in clinical presentation and histopathology. To accurate diagnose complex diseases, the molecular classification based on gene or protein expression profiles are indispensable for modern medicine. Moreover, many heterogeneous diseases consist of various potential subtypes in molecular basis and differ remarkably in their response to therapies. It is critical to accurate predict subgroup on disease gene expression profiles. More fundamental knowledge of the molecular basis and classification of disease could aid in the prediction of patient outcome, the informed selection of therapies, and identification of novel molecular targets for therapy. In this paper, we propose a new disease diagnostic method, probabilistic boosting tree (PB tree) method, on gene expression profiles of lung tumors. It enables accurate disease classification and subtype discovery in disease. It automatically constructs a tree in which each node combines a number of weak classifiers into a strong classifier. Also, subtype discovery is naturally embedded in the learning process. Our algorithm achieves excellent diagnostic performance, and meanwhile it is capable of detecting the disease subtype based on gene expression profile.

Towards Assessing the Human Trajectory Planning Horizon

PubMed Central

Nitsch, Verena; Meinzer, Dominik; Wollherr, Dirk

2016-01-01

Mobile robots are envisioned to cooperate closely with humans and to integrate seamlessly into a shared environment. For locomotion, these environments resemble traversable areas which are shared between multiple agents like humans and robots. The seamless integration of mobile robots into these environments requires accurate predictions of human locomotion. This work considers optimal control and model predictive control approaches for accurate trajectory prediction and proposes to integrate aspects of human behavior to improve their performance. Recently developed models are not able to reproduce accurately trajectories that result from sudden avoidance maneuvers. Particularly, the human locomotion behavior when handling disturbances from other agents poses a problem. The goal of this work is to investigate whether humans alter their trajectory planning horizon, in order to resolve abruptly emerging collision situations. By modeling humans as model predictive controllers, the influence of the planning horizon is investigated in simulations. Based on these results, an experiment is designed to identify, whether humans initiate a change in their locomotion planning behavior while moving in a complex environment. The results support the hypothesis, that humans employ a shorter planning horizon to avoid collisions that are triggered by unexpected disturbances. Observations presented in this work are expected to further improve the generalizability and accuracy of prediction methods based on dynamic models. PMID:27936015

Towards Assessing the Human Trajectory Planning Horizon.

PubMed

Carton, Daniel; Nitsch, Verena; Meinzer, Dominik; Wollherr, Dirk

2016-01-01

Mobile robots are envisioned to cooperate closely with humans and to integrate seamlessly into a shared environment. For locomotion, these environments resemble traversable areas which are shared between multiple agents like humans and robots. The seamless integration of mobile robots into these environments requires accurate predictions of human locomotion. This work considers optimal control and model predictive control approaches for accurate trajectory prediction and proposes to integrate aspects of human behavior to improve their performance. Recently developed models are not able to reproduce accurately trajectories that result from sudden avoidance maneuvers. Particularly, the human locomotion behavior when handling disturbances from other agents poses a problem. The goal of this work is to investigate whether humans alter their trajectory planning horizon, in order to resolve abruptly emerging collision situations. By modeling humans as model predictive controllers, the influence of the planning horizon is investigated in simulations. Based on these results, an experiment is designed to identify, whether humans initiate a change in their locomotion planning behavior while moving in a complex environment. The results support the hypothesis, that humans employ a shorter planning horizon to avoid collisions that are triggered by unexpected disturbances. Observations presented in this work are expected to further improve the generalizability and accuracy of prediction methods based on dynamic models.

A Systematic Approach to Predicting Spring Force for Sagittal Craniosynostosis Surgery.

PubMed

Zhang, Guangming; Tan, Hua; Qian, Xiaohua; Zhang, Jian; Li, King; David, Lisa R; Zhou, Xiaobo

2016-05-01

Spring-assisted surgery (SAS) can effectively treat scaphocephaly by reshaping crania with the appropriate spring force. However, it is difficult to accurately estimate spring force without considering biomechanical properties of tissues. This study presents and validates a reliable system to accurately predict the spring force for sagittal craniosynostosis surgery. The authors randomly chose 23 patients who underwent SAS and had been followed for at least 2 years. An elastic model was designed to characterize the biomechanical behavior of calvarial bone tissue for each individual. After simulating the contact force on accurate position of the skull strip with the springs, the finite element method was applied to calculating the stress of each tissue node based on the elastic model. A support vector regression approach was then used to model the relationships between biomechanical properties generated from spring force, bone thickness, and the change of cephalic index after surgery. Therefore, for a new patient, the optimal spring force can be predicted based on the learned model with virtual spring simulation and dynamic programming approach prior to SAS. Leave-one-out cross-validation was implemented to assess the accuracy of our prediction. As a result, the mean prediction accuracy of this model was 93.35%, demonstrating the great potential of this model as a useful adjunct for preoperative planning tool.

Accurate prediction of interfacial residues in two-domain proteins using evolutionary information: implications for three-dimensional modeling.

PubMed

Bhaskara, Ramachandra M; Padhi, Amrita; Srinivasan, Narayanaswamy

2014-07-01

With the preponderance of multidomain proteins in eukaryotic genomes, it is essential to recognize the constituent domains and their functions. Often function involves communications across the domain interfaces, and the knowledge of the interacting sites is essential to our understanding of the structure-function relationship. Using evolutionary information extracted from homologous domains in at least two diverse domain architectures (single and multidomain), we predict the interface residues corresponding to domains from the two-domain proteins. We also use information from the three-dimensional structures of individual domains of two-domain proteins to train naïve Bayes classifier model to predict the interfacial residues. Our predictions are highly accurate (∼85%) and specific (∼95%) to the domain-domain interfaces. This method is specific to multidomain proteins which contain domains in at least more than one protein architectural context. Using predicted residues to constrain domain-domain interaction, rigid-body docking was able to provide us with accurate full-length protein structures with correct orientation of domains. We believe that these results can be of considerable interest toward rational protein and interaction design, apart from providing us with valuable information on the nature of interactions. © 2013 Wiley Periodicals, Inc.

Bistatic 3D Electromagnetic Scattering From a Right-Angle Dihedral at Arbitrary Orientation and Position

DTIC Science & Technology

2011-03-24

compared to shooting and bouncing rays (SBR) and method of moments (MoM) predictions, as well as measured data for applicable cases. The model in this...prediction codes based on Shooting and Bouncing Rays (SBR) or Method of Moments (MoM) can be used to obtain accurate bistatic scatter- ing solutions for a...in-plane RCS pattern for dihedral. (a) For monostatic in-plane scattering, rays entering a right-angle dihedral are reflected back in the direction

Critical evaluation of five methods for quantifying chewing lice (Insecta: Phthiraptera).

PubMed

Clayton, D H; Drown, D M

2001-12-01

Five methods for estimating the abundance of chewing lice (Insecta: Phthiraptera) were tested. To evaluate the methods, feral pigeons (Columba livia) and 2 species of ischnoceran lice were used. The fraction of lice removed by each method was compared, and least squares linear regression was used to determine how well each method predicted total abundance. Total abundance was assessed in most cases using KOH dissolution. The 2 methods involving dead birds (body washing and post-mortem-ruffling) provided better results than 3 methods involving live birds (dust-ruffling, fumigation chambers, and visual examination). Body washing removed the largest fraction of lice (>82%) and was an extremely accurate predictor of total abundance (r2 = 0.99). Post-mortem-ruffling was also an accurate predictor of total abundance (r2 > or = 0.88), even though it removed a smaller proportion of lice (<70%) than body washing. Dust-ruffling and fumigation chambers removed even fewer lice, but were still reasonably accurate predictors of total abundance, except in the case of data sets restricted to birds with relatively few lice. Visual examination, the only method not requiring that lice be removed from the host, was an accurate predictor of louse abundance, except in the case of wing lice on lightly parasitized birds.

Measurement of Trailing Edge Noise Using Directional Array and Coherent Output Power Methods

NASA Technical Reports Server (NTRS)

Hutcheson, Florence V.; Brooks, Thomas F.

2002-01-01

The use of a directional (or phased) array of microphones for the measurement of trailing edge (TE) noise is described and tested. The capabilities of this method arc evaluated via measurements of TE noise from a NACA 63-215 airfoil model and from a cylindrical rod. This TE noise measurement approach is compared to one that is based on thc cross spectral analysis of output signals from a pair of microphones placed on opposite sides of an airframe model (COP method). Advantages and limitations of both methods arc examined. It is shown that the microphone array can accurately measures TE noise and captures its two-dimensional characteristic over a large frequency range for any TE configuration as long as noise contamination from extraneous sources is within bounds. The COP method is shown to also accurately measure TE noise but over a more limited frequency range that narrows for increased TE thickness. Finally, the applicability and generality of an airfoil self-noise prediction method was evaluated via comparison to the experimental data obtained using the COP and array measurement methods. The predicted and experimental results are shown to agree over large frequency ranges.

Translating landfill methane generation parameters among first-order decay models.

PubMed

Krause, Max J; Chickering, Giles W; Townsend, Timothy G

2016-11-01

Landfill gas (LFG) generation is predicted by a first-order decay (FOD) equation that incorporates two parameters: a methane generation potential (L 0 ) and a methane generation rate (k). Because non-hazardous waste landfills may accept many types of waste streams, multiphase models have been developed in an attempt to more accurately predict methane generation from heterogeneous waste streams. The ability of a single-phase FOD model to predict methane generation using weighted-average methane generation parameters and tonnages translated from multiphase models was assessed in two exercises. In the first exercise, waste composition from four Danish landfills represented by low-biodegradable waste streams was modeled in the Afvalzorg Multiphase Model and methane generation was compared to the single-phase Intergovernmental Panel on Climate Change (IPCC) Waste Model and LandGEM. In the second exercise, waste composition represented by IPCC waste components was modeled in the multiphase IPCC and compared to single-phase LandGEM and Australia's Solid Waste Calculator (SWC). In both cases, weight-averaging of methane generation parameters from waste composition data in single-phase models was effective in predicting cumulative methane generation from -7% to +6% of the multiphase models. The results underscore the understanding that multiphase models will not necessarily improve LFG generation prediction because the uncertainty of the method rests largely within the input parameters. A unique method of calculating the methane generation rate constant by mass of anaerobically degradable carbon was presented (k c ) and compared to existing methods, providing a better fit in 3 of 8 scenarios. Generally, single phase models with weighted-average inputs can accurately predict methane generation from multiple waste streams with varied characteristics; weighted averages should therefore be used instead of regional default values when comparing models. Translating multiphase first-order decay model input parameters by weighted average shows that single-phase models can predict cumulative methane generation within the level of uncertainty of many of the input parameters as defined by the Intergovernmental Panel on Climate Change (IPCC), which indicates that decreasing the uncertainty of the input parameters will make the model more accurate rather than adding multiple phases or input parameters.

The Satellite Clock Bias Prediction Method Based on Takagi-Sugeno Fuzzy Neural Network

NASA Astrophysics Data System (ADS)

Cai, C. L.; Yu, H. G.; Wei, Z. C.; Pan, J. D.

2017-05-01

The continuous improvement of the prediction accuracy of Satellite Clock Bias (SCB) is the key problem of precision navigation. In order to improve the precision of SCB prediction and better reflect the change characteristics of SCB, this paper proposes an SCB prediction method based on the Takagi-Sugeno fuzzy neural network. Firstly, the SCB values are pre-treated based on their characteristics. Then, an accurate Takagi-Sugeno fuzzy neural network model is established based on the preprocessed data to predict SCB. This paper uses the precise SCB data with different sampling intervals provided by IGS (International Global Navigation Satellite System Service) to realize the short-time prediction experiment, and the results are compared with the ARIMA (Auto-Regressive Integrated Moving Average) model, GM(1,1) model, and the quadratic polynomial model. The results show that the Takagi-Sugeno fuzzy neural network model is feasible and effective for the SCB short-time prediction experiment, and performs well for different types of clocks. The prediction results for the proposed method are better than the conventional methods obviously.

A Three-Dimensional Solution of Flows over Wings with Leading-Edge Vortex Separation. Part 1: Engineering Document

NASA Technical Reports Server (NTRS)

Brune, G. W.; Weber, J. A.; Johnson, F. T.; Lu, P.; Rubbert, P. E.

1975-01-01

A method of predicting forces, moments, and detailed surface pressures on thin, sharp-edged wings with leading-edge vortex separation in incompressible flow is presented. The method employs an inviscid flow model in which the wing and the rolled-up vortex sheets are represented by piecewise, continuous quadratic doublet sheet distributions. The Kutta condition is imposed on all wing edges. Computed results are compared with experimental data and with the predictions of the leading-edge suction analogy for a selected number of wing planforms over a wide range of angle of attack. These comparisons show the method to be very promising, capable of producing not only force predictions, but also accurate predictions of detailed surface pressure distributions, loads, and moments.

Use of model calibration to achieve high accuracy in analysis of computer networks

DOEpatents

Frogner, Bjorn; Guarro, Sergio; Scharf, Guy

2004-05-11

A system and method are provided for creating a network performance prediction model, and calibrating the prediction model, through application of network load statistical analyses. The method includes characterizing the measured load on the network, which may include background load data obtained over time, and may further include directed load data representative of a transaction-level event. Probabilistic representations of load data are derived to characterize the statistical persistence of the network performance variability and to determine delays throughout the network. The probabilistic representations are applied to the network performance prediction model to adapt the model for accurate prediction of network performance. Certain embodiments of the method and system may be used for analysis of the performance of a distributed application characterized as data packet streams.

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies.

PubMed

Hansen, Katja; Montavon, Grégoire; Biegler, Franziska; Fazli, Siamac; Rupp, Matthias; Scheffler, Matthias; von Lilienfeld, O Anatole; Tkatchenko, Alexandre; Müller, Klaus-Robert

2013-08-13

The accurate and reliable prediction of properties of molecules typically requires computationally intensive quantum-chemical calculations. Recently, machine learning techniques applied to ab initio calculations have been proposed as an efficient approach for describing the energies of molecules in their given ground-state structure throughout chemical compound space (Rupp et al. Phys. Rev. Lett. 2012, 108, 058301). In this paper we outline a number of established machine learning techniques and investigate the influence of the molecular representation on the methods performance. The best methods achieve prediction errors of 3 kcal/mol for the atomization energies of a wide variety of molecules. Rationales for this performance improvement are given together with pitfalls and challenges when applying machine learning approaches to the prediction of quantum-mechanical observables.

Fully convolutional networks (FCNs)-based segmentation method for colorectal tumors on T2-weighted magnetic resonance images.

PubMed

Jian, Junming; Xiong, Fei; Xia, Wei; Zhang, Rui; Gu, Jinhui; Wu, Xiaodong; Meng, Xiaochun; Gao, Xin

2018-06-01

Segmentation of colorectal tumors is the basis of preoperative prediction, staging, and therapeutic response evaluation. Due to the blurred boundary between lesions and normal colorectal tissue, it is hard to realize accurate segmentation. Routinely manual or semi-manual segmentation methods are extremely tedious, time-consuming, and highly operator-dependent. In the framework of FCNs, a segmentation method for colorectal tumor was presented. Normalization was applied to reduce the differences among images. Borrowing from transfer learning, VGG-16 was employed to extract features from normalized images. We conducted five side-output blocks from the last convolutional layer of each block of VGG-16 along the network, these side-output blocks can deep dive multiscale features, and produced corresponding predictions. Finally, all of the predictions from side-output blocks were fused to determine the final boundaries of the tumors. A quantitative comparison of 2772 colorectal tumor manual segmentation results from T2-weighted magnetic resonance images shows that the average Dice similarity coefficient, positive predictive value, specificity, sensitivity, Hammoude distance, and Hausdorff distance were 83.56, 82.67, 96.75, 87.85%, 0.2694, and 8.20, respectively. The proposed method is superior to U-net in colorectal tumor segmentation (P < 0.05). There is no difference between cross-entropy loss and Dice-based loss in colorectal tumor segmentation (P > 0.05). The results indicate that the introduction of FCNs contributed to accurate segmentation of colorectal tumors. This method has the potential to replace the present time-consuming and nonreproducible manual segmentation method.

Shear wave velocities of unconsolidated shallow sediments in the Gulf of Mexico

USGS Publications Warehouse

Lee, Myung W.

2013-01-01

Accurate shear-wave velocities for shallow sediments are important for a variety of seismic applications such as inver-sion and amplitude versus offset analysis. During the U.S. Department of Energy-sponsored Gas Hydrate Joint Industry Project Leg II, shear-wave velocities were measured at six wells in the Gulf of Mexico using the logging-while-drilling SonicScope acoustic tool. Because the tool measurement point was only 35 feet from the drill bit, the adverse effect of the borehole condition, which is severe for the shallow unconsolidated sediments in the Gulf of Mexico, was mini-mized and accurate shear-wave velocities of unconsolidated sediments were measured. Measured shear-wave velocities were compared with the shear-wave velocities predicted from the compressional-wave velocities using empirical formulas and the rock physics models based on the Biot-Gassmann theory, and the effectiveness of the two prediction methods was evaluated. Although the empirical equation derived from measured shear-wave data is accurate for predicting shear-wave velocities for depths greater than 500 feet in these wells, the three-phase Biot-Gassmann-theory -based theory appears to be optimum for predicting shear-wave velocities for shallow unconsolidated sediments in the Gulf of Mexico.

Probability-based collaborative filtering model for predicting gene-disease associations.

PubMed

Zeng, Xiangxiang; Ding, Ningxiang; Rodríguez-Patón, Alfonso; Zou, Quan

2017-12-28

Accurately predicting pathogenic human genes has been challenging in recent research. Considering extensive gene-disease data verified by biological experiments, we can apply computational methods to perform accurate predictions with reduced time and expenses. We propose a probability-based collaborative filtering model (PCFM) to predict pathogenic human genes. Several kinds of data sets, containing data of humans and data of other nonhuman species, are integrated in our model. Firstly, on the basis of a typical latent factorization model, we propose model I with an average heterogeneous regularization. Secondly, we develop modified model II with personal heterogeneous regularization to enhance the accuracy of aforementioned models. In this model, vector space similarity or Pearson correlation coefficient metrics and data on related species are also used. We compared the results of PCFM with the results of four state-of-arts approaches. The results show that PCFM performs better than other advanced approaches. PCFM model can be leveraged for predictions of disease genes, especially for new human genes or diseases with no known relationships.

In situ Observations of Heliospheric Current Sheets Evolution

NASA Astrophysics Data System (ADS)

Liu, Yong; Peng, Jun; Huang, Jia; Klecker, Berndt

2017-04-01

We investigate the Heliospheric current sheet observation time difference of the spacecraft using the STEREO, ACE and WIND data. The observations are first compared to a simple theory in which the time difference is only determined by the radial and longitudinal separation between the spacecraft. The predictions fit well with the observations except for a few events. Then the time delay caused by the latitudinal separation is taken in consideration. The latitude of each spacecraft is calculated based on the PFSS model assuming that heliospheric current sheets propagate at the solar wind speed without changing their shapes from the origin to spacecraft near 1AU. However, including the latitudinal effects does not improve the prediction, possibly because that the PFSS model may not locate the current sheets accurately enough. A new latitudinal delay is predicted based on the time delay using the observations on ACE data. The new method improved the prediction on the time lag between spacecraft; however, further study is needed to predict the location of the heliospheric current sheet more accurately.

Pediatric ocular trauma score as a prognostic tool in the management of pediatric traumatic cataracts.

PubMed

Shah, Mehul A; Agrawal, Rupesh; Teoh, Ryan; Shah, Shreya M; Patel, Kashyap; Gupta, Satyam; Gosai, Siddharth

2017-05-01

To introduce and validate the pediatric ocular trauma score (POTS) - a mathematical model to predict visual outcome trauma in children with traumatic cataract METHODS: In this retrospective cohort study, medical records of consecutive children with traumatic cataracts aged 18 and below were retrieved and analysed. Data collected included age, gender, visual acuity, anterior segment and posterior segment findings, nature of surgery, treatment for amblyopia, follow-up, and final outcome was recorded on a precoded data information sheet. POTS was derived based on the ocular trauma score (OTS), adjusting for age of patient and location of the injury. Visual outcome was predicted using the OTS and the POTS and using receiver operating characteristic (ROC) curves. POTS predicted outcomes were more accurate compared to that of OTS (p = 0.014). POTS is a more sensitive and specific score with more accurate predicted outcomes compared to OTS, and is a viable tool to predict visual outcomes of pediatric ocular trauma with traumatic cataract.

Predicting missing links in complex networks based on common neighbors and distance

PubMed Central

Yang, Jinxuan; Zhang, Xiao-Dong

2016-01-01

The algorithms based on common neighbors metric to predict missing links in complex networks are very popular, but most of these algorithms do not account for missing links between nodes with no common neighbors. It is not accurate enough to reconstruct networks by using these methods in some cases especially when between nodes have less common neighbors. We proposed in this paper a new algorithm based on common neighbors and distance to improve accuracy of link prediction. Our proposed algorithm makes remarkable effect in predicting the missing links between nodes with no common neighbors and performs better than most existing currently used methods for a variety of real-world networks without increasing complexity. PMID:27905526

Alcohol-related hot-spot analysis and prediction : final report.

DOT National Transportation Integrated Search

2017-05-01

This project developed methods to more accurately identify alcohol-related crash hot spots, ultimately allowing for more effective and efficient enforcement and safety campaigns. Advancements in accuracy came from improving the calculation of spatial...

Experimental evaluation of a recursive model identification technique for type 1 diabetes.

PubMed

Finan, Daniel A; Doyle, Francis J; Palerm, Cesar C; Bevier, Wendy C; Zisser, Howard C; Jovanovic, Lois; Seborg, Dale E

2009-09-01

A model-based controller for an artificial beta cell requires an accurate model of the glucose-insulin dynamics in type 1 diabetes subjects. To ensure the robustness of the controller for changing conditions (e.g., changes in insulin sensitivity due to illnesses, changes in exercise habits, or changes in stress levels), the model should be able to adapt to the new conditions by means of a recursive parameter estimation technique. Such an adaptive strategy will ensure that the most accurate model is used for the current conditions, and thus the most accurate model predictions are used in model-based control calculations. In a retrospective analysis, empirical dynamic autoregressive exogenous input (ARX) models were identified from glucose-insulin data for nine type 1 diabetes subjects in ambulatory conditions. Data sets consisted of continuous (5-minute) glucose concentration measurements obtained from a continuous glucose monitor, basal insulin infusion rates and times and amounts of insulin boluses obtained from the subjects' insulin pumps, and subject-reported estimates of the times and carbohydrate content of meals. Two identification techniques were investigated: nonrecursive, or batch methods, and recursive methods. Batch models were identified from a set of training data, whereas recursively identified models were updated at each sampling instant. Both types of models were used to make predictions of new test data. For the purpose of comparison, model predictions were compared to zero-order hold (ZOH) predictions, which were made by simply holding the current glucose value constant for p steps into the future, where p is the prediction horizon. Thus, the ZOH predictions are model free and provide a base case for the prediction metrics used to quantify the accuracy of the model predictions. In theory, recursive identification techniques are needed only when there are changing conditions in the subject that require model adaptation. Thus, the identification and validation techniques were performed with both "normal" data and data collected during conditions of reduced insulin sensitivity. The latter were achieved by having the subjects self-administer a medication, prednisone, for 3 consecutive days. The recursive models were allowed to adapt to this condition of reduced insulin sensitivity, while the batch models were only identified from normal data. Data from nine type 1 diabetes subjects in ambulatory conditions were analyzed; six of these subjects also participated in the prednisone portion of the study. For normal test data, the batch ARX models produced 30-, 45-, and 60-minute-ahead predictions that had average root mean square error (RMSE) values of 26, 34, and 40 mg/dl, respectively. For test data characterized by reduced insulin sensitivity, the batch ARX models produced 30-, 60-, and 90-minute-ahead predictions with average RMSE values of 27, 46, and 59 mg/dl, respectively; the recursive ARX models demonstrated similar performance with corresponding values of 27, 45, and 61 mg/dl, respectively. The identified ARX models (batch and recursive) produced more accurate predictions than the model-free ZOH predictions, but only marginally. For test data characterized by reduced insulin sensitivity, RMSE values for the predictions of the batch ARX models were 9, 5, and 5% more accurate than the ZOH predictions for prediction horizons of 30, 60, and 90 minutes, respectively. In terms of RMSE values, the 30-, 60-, and 90-minute predictions of the recursive models were more accurate than the ZOH predictions, by 10, 5, and 2%, respectively. In this experimental study, the recursively identified ARX models resulted in predictions of test data that were similar, but not superior, to the batch models. Even for the test data characteristic of reduced insulin sensitivity, the batch and recursive models demonstrated similar prediction accuracy. The predictions of the identified ARX models were only marginally more accurate than the model-free ZOH predictions. Given the simplicity of the ARX models and the computational ease with which they are identified, however, even modest improvements may justify the use of these models in a model-based controller for an artificial beta cell. 2009 Diabetes Technology Society.

Estimating the state of a geophysical system with sparse observations: time delay methods to achieve accurate initial states for prediction

NASA Astrophysics Data System (ADS)

An, Zhe; Rey, Daniel; Ye, Jingxin; Abarbanel, Henry D. I.

2017-01-01

The problem of forecasting the behavior of a complex dynamical system through analysis of observational time-series data becomes difficult when the system expresses chaotic behavior and the measurements are sparse, in both space and/or time. Despite the fact that this situation is quite typical across many fields, including numerical weather prediction, the issue of whether the available observations are "sufficient" for generating successful forecasts is still not well understood. An analysis by Whartenby et al. (2013) found that in the context of the nonlinear shallow water equations on a β plane, standard nudging techniques require observing approximately 70 % of the full set of state variables. Here we examine the same system using a method introduced by Rey et al. (2014a), which generalizes standard nudging methods to utilize time delayed measurements. We show that in certain circumstances, it provides a sizable reduction in the number of observations required to construct accurate estimates and high-quality predictions. In particular, we find that this estimate of 70 % can be reduced to about 33 % using time delays, and even further if Lagrangian drifter locations are also used as measurements.

A temperature match based optimization method for daily load prediction considering DLC effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Z.

This paper presents a unique optimization method for short term load forecasting. The new method is based on the optimal template temperature match between the future and past temperatures. The optimal error reduction technique is a new concept introduced in this paper. Two case studies show that for hourly load forecasting, this method can yield results as good as the rather complicated Box-Jenkins Transfer Function method, and better than the Box-Jenkins method; for peak load prediction, this method is comparable in accuracy to the neural network method with back propagation, and can produce more accurate results than the multi-linear regressionmore » method. The DLC effect on system load is also considered in this method.« less

Identification of DNA-binding proteins using multi-features fusion and binary firefly optimization algorithm.

PubMed

Zhang, Jian; Gao, Bo; Chai, Haiting; Ma, Zhiqiang; Yang, Guifu

2016-08-26

DNA-binding proteins (DBPs) play fundamental roles in many biological processes. Therefore, the developing of effective computational tools for identifying DBPs is becoming highly desirable. In this study, we proposed an accurate method for the prediction of DBPs. Firstly, we focused on the challenge of improving DBP prediction accuracy with information solely from the sequence. Secondly, we used multiple informative features to encode the protein. These features included evolutionary conservation profile, secondary structure motifs, and physicochemical properties. Thirdly, we introduced a novel improved Binary Firefly Algorithm (BFA) to remove redundant or noisy features as well as select optimal parameters for the classifier. The experimental results of our predictor on two benchmark datasets outperformed many state-of-the-art predictors, which revealed the effectiveness of our method. The promising prediction performance on a new-compiled independent testing dataset from PDB and a large-scale dataset from UniProt proved the good generalization ability of our method. In addition, the BFA forged in this research would be of great potential in practical applications in optimization fields, especially in feature selection problems. A highly accurate method was proposed for the identification of DBPs. A user-friendly web-server named iDbP (identification of DNA-binding Proteins) was constructed and provided for academic use.

Characterization of the Space Shuttle Ascent Debris using CFD Methods

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Aftosmis, Michael J.; Rogers, Stuart E.

2005-01-01

After video analysis of space shuttle flight STS-107's ascent showed that an object shed from the bipod-ramp region impacted the left wing, a transport analysis was initiated to determine a credible flight path and impact velocity for the piece of debris. This debris transport analysis was performed both during orbit, and after the subsequent re-entry accident. The analysis provided an accurate prediction of the velocity a large piece of foam bipod ramp would have as it impacted the wing leading edge. This prediction was corroborated by video analysis and fully-coupled CFD/six degree of freedom (DOF) simulations. While the prediction of impact velocity was accurate enough to predict critical damage in this case, one of the recommendations of the Columbia Accident Investigation Board (CAIB) for return-to-flight (RTF) was to analyze the complete debris environment experienced by the shuttle stack on ascent. This includes categorizing all possible debris sources, their probable geometric and aerodynamic characteristics, and their potential for damage. This paper is chiefly concerned with predicting the aerodynamic characteristics of a variety of potential debris sources (insulating foam and cork, nose-cone ablator, ice, ...) for the shuttle ascent configuration using CFD methods. These aerodynamic characteristics are used in the debris transport analysis to predict flight path, impact velocity and angle, and provide statistical variation to perform risk analyses where appropriate. The debris aerodynamic characteristics are difficult to determine using traditional methods, such as static or dynamic test data, due to the scaling requirements of simulating a typical debris event. The use of CFD methods has been a critical element for building confidence in the accuracy of the debris transport code by bridging the gap between existing aerodynamic data and the dynamics of full-scale, in-flight events.

Predicting S-wave velocities for unconsolidated sediments at low effective pressure

USGS Publications Warehouse

Lee, Myung W.

2010-01-01

Accurate S-wave velocities for shallow sediments are important in performing a reliable elastic inversion for gas hydrate-bearing sediments and in evaluating velocity models for predicting S-wave velocities, but few S-wave velocities are measured at low effective pressure. Predicting S-wave velocities by using conventional methods based on the Biot-Gassmann theory appears to be inaccurate for laboratory-measured velocities at effective pressures less than about 4-5 megapascals (MPa). Measured laboratory and well log velocities show two distinct trends for S-wave velocities with respect to P-wave velocity: one for the S-wave velocity less than about 0.6 kilometer per second (km/s) which approximately corresponds to effective pressure of about 4-5 MPa, and the other for S-wave velocities greater than 0.6 km/s. To accurately predict S-wave velocities at low effective pressure less than about 4-5 MPa, a pressure-dependent parameter that relates the consolidation parameter to shear modulus of the sediments at low effective pressure is proposed. The proposed method in predicting S-wave velocity at low effective pressure worked well for velocities of water-saturated sands measured in the laboratory. However, this method underestimates the well-log S-wave velocities measured in the Gulf of Mexico, whereas the conventional method performs well for the well log velocities. The P-wave velocity dispersion due to fluid in the pore spaces, which is more pronounced at high frequency with low effective pressures less than about 4 MPa, is probably a cause for this discrepancy.

Reducing process delays for real-time earthquake parameter estimation - An application of KD tree to large databases for Earthquake Early Warning

NASA Astrophysics Data System (ADS)

Yin, Lucy; Andrews, Jennifer; Heaton, Thomas

2018-05-01

Earthquake parameter estimations using nearest neighbor searching among a large database of observations can lead to reliable prediction results. However, in the real-time application of Earthquake Early Warning (EEW) systems, the accurate prediction using a large database is penalized by a significant delay in the processing time. We propose to use a multidimensional binary search tree (KD tree) data structure to organize large seismic databases to reduce the processing time in nearest neighbor search for predictions. We evaluated the performance of KD tree on the Gutenberg Algorithm, a database-searching algorithm for EEW. We constructed an offline test to predict peak ground motions using a database with feature sets of waveform filter-bank characteristics, and compare the results with the observed seismic parameters. We concluded that large database provides more accurate predictions of the ground motion information, such as peak ground acceleration, velocity, and displacement (PGA, PGV, PGD), than source parameters, such as hypocenter distance. Application of the KD tree search to organize the database reduced the average searching process by 85% time cost of the exhaustive method, allowing the method to be feasible for real-time implementation. The algorithm is straightforward and the results will reduce the overall time of warning delivery for EEW.

Stochastic Earthquake Rupture Modeling Using Nonparametric Co-Regionalization

NASA Astrophysics Data System (ADS)

Lee, Kyungbook; Song, Seok Goo

2017-09-01

Accurate predictions of the intensity and variability of ground motions are essential in simulation-based seismic hazard assessment. Advanced simulation-based ground motion prediction methods have been proposed to complement the empirical approach, which suffers from the lack of observed ground motion data, especially in the near-source region for large events. It is important to quantify the variability of the earthquake rupture process for future events and to produce a number of rupture scenario models to capture the variability in simulation-based ground motion predictions. In this study, we improved the previously developed stochastic earthquake rupture modeling method by applying the nonparametric co-regionalization, which was proposed in geostatistics, to the correlation models estimated from dynamically derived earthquake rupture models. The nonparametric approach adopted in this study is computationally efficient and, therefore, enables us to simulate numerous rupture scenarios, including large events ( M > 7.0). It also gives us an opportunity to check the shape of true input correlation models in stochastic modeling after being deformed for permissibility. We expect that this type of modeling will improve our ability to simulate a wide range of rupture scenario models and thereby predict ground motions and perform seismic hazard assessment more accurately.

Predicting speech intelligibility in noise for hearing-critical jobs

NASA Astrophysics Data System (ADS)

Soli, Sigfrid D.; Laroche, Chantal; Giguere, Christian

2003-10-01

Many jobs require auditory abilities such as speech communication, sound localization, and sound detection. An employee for whom these abilities are impaired may constitute a safety risk for himself or herself, for fellow workers, and possibly for the general public. A number of methods have been used to predict these abilities from diagnostic measures of hearing (e.g., the pure-tone audiogram); however, these methods have not proved to be sufficiently accurate for predicting performance in the noise environments where hearing-critical jobs are performed. We have taken an alternative and potentially more accurate approach. A direct measure of speech intelligibility in noise, the Hearing in Noise Test (HINT), is instead used to screen individuals. The screening criteria are validated by establishing the empirical relationship between the HINT score and the auditory abilities of the individual, as measured in laboratory recreations of real-world workplace noise environments. The psychometric properties of the HINT enable screening of individuals with an acceptable amount of error. In this presentation, we will describe the predictive model and report the results of field measurements and laboratory studies used to provide empirical validation of the model. [Work supported by Fisheries and Oceans Canada.

Validation of Coevolving Residue Algorithms via Pipeline Sensitivity Analysis: ELSC and OMES and ZNMI, Oh My!

PubMed Central

Brown, Christopher A.; Brown, Kevin S.

2010-01-01

Correlated amino acid substitution algorithms attempt to discover groups of residues that co-fluctuate due to either structural or functional constraints. Although these algorithms could inform both ab initio protein folding calculations and evolutionary studies, their utility for these purposes has been hindered by a lack of confidence in their predictions due to hard to control sources of error. To complicate matters further, naive users are confronted with a multitude of methods to choose from, in addition to the mechanics of assembling and pruning a dataset. We first introduce a new pair scoring method, called ZNMI (Z-scored-product Normalized Mutual Information), which drastically improves the performance of mutual information for co-fluctuating residue prediction. Second and more important, we recast the process of finding coevolving residues in proteins as a data-processing pipeline inspired by the medical imaging literature. We construct an ensemble of alignment partitions that can be used in a cross-validation scheme to assess the effects of choices made during the procedure on the resulting predictions. This pipeline sensitivity study gives a measure of reproducibility (how similar are the predictions given perturbations to the pipeline?) and accuracy (are residue pairs with large couplings on average close in tertiary structure?). We choose a handful of published methods, along with ZNMI, and compare their reproducibility and accuracy on three diverse protein families. We find that (i) of the algorithms tested, while none appear to be both highly reproducible and accurate, ZNMI is one of the most accurate by far and (ii) while users should be wary of predictions drawn from a single alignment, considering an ensemble of sub-alignments can help to determine both highly accurate and reproducible couplings. Our cross-validation approach should be of interest both to developers and end users of algorithms that try to detect correlated amino acid substitutions. PMID:20531955

Large-Scale Off-Target Identification Using Fast and Accurate Dual Regularized One-Class Collaborative Filtering and Its Application to Drug Repurposing.

PubMed

Lim, Hansaim; Poleksic, Aleksandar; Yao, Yuan; Tong, Hanghang; He, Di; Zhuang, Luke; Meng, Patrick; Xie, Lei

2016-10-01

Target-based screening is one of the major approaches in drug discovery. Besides the intended target, unexpected drug off-target interactions often occur, and many of them have not been recognized and characterized. The off-target interactions can be responsible for either therapeutic or side effects. Thus, identifying the genome-wide off-targets of lead compounds or existing drugs will be critical for designing effective and safe drugs, and providing new opportunities for drug repurposing. Although many computational methods have been developed to predict drug-target interactions, they are either less accurate than the one that we are proposing here or computationally too intensive, thereby limiting their capability for large-scale off-target identification. In addition, the performances of most machine learning based algorithms have been mainly evaluated to predict off-target interactions in the same gene family for hundreds of chemicals. It is not clear how these algorithms perform in terms of detecting off-targets across gene families on a proteome scale. Here, we are presenting a fast and accurate off-target prediction method, REMAP, which is based on a dual regularized one-class collaborative filtering algorithm, to explore continuous chemical space, protein space, and their interactome on a large scale. When tested in a reliable, extensive, and cross-gene family benchmark, REMAP outperforms the state-of-the-art methods. Furthermore, REMAP is highly scalable. It can screen a dataset of 200 thousands chemicals against 20 thousands proteins within 2 hours. Using the reconstructed genome-wide target profile as the fingerprint of a chemical compound, we predicted that seven FDA-approved drugs can be repurposed as novel anti-cancer therapies. The anti-cancer activity of six of them is supported by experimental evidences. Thus, REMAP is a valuable addition to the existing in silico toolbox for drug target identification, drug repurposing, phenotypic screening, and side effect prediction. The software and benchmark are available at https://github.com/hansaimlim/REMAP.

Large-Scale Off-Target Identification Using Fast and Accurate Dual Regularized One-Class Collaborative Filtering and Its Application to Drug Repurposing

PubMed Central

Poleksic, Aleksandar; Yao, Yuan; Tong, Hanghang; Meng, Patrick; Xie, Lei

2016-01-01

Target-based screening is one of the major approaches in drug discovery. Besides the intended target, unexpected drug off-target interactions often occur, and many of them have not been recognized and characterized. The off-target interactions can be responsible for either therapeutic or side effects. Thus, identifying the genome-wide off-targets of lead compounds or existing drugs will be critical for designing effective and safe drugs, and providing new opportunities for drug repurposing. Although many computational methods have been developed to predict drug-target interactions, they are either less accurate than the one that we are proposing here or computationally too intensive, thereby limiting their capability for large-scale off-target identification. In addition, the performances of most machine learning based algorithms have been mainly evaluated to predict off-target interactions in the same gene family for hundreds of chemicals. It is not clear how these algorithms perform in terms of detecting off-targets across gene families on a proteome scale. Here, we are presenting a fast and accurate off-target prediction method, REMAP, which is based on a dual regularized one-class collaborative filtering algorithm, to explore continuous chemical space, protein space, and their interactome on a large scale. When tested in a reliable, extensive, and cross-gene family benchmark, REMAP outperforms the state-of-the-art methods. Furthermore, REMAP is highly scalable. It can screen a dataset of 200 thousands chemicals against 20 thousands proteins within 2 hours. Using the reconstructed genome-wide target profile as the fingerprint of a chemical compound, we predicted that seven FDA-approved drugs can be repurposed as novel anti-cancer therapies. The anti-cancer activity of six of them is supported by experimental evidences. Thus, REMAP is a valuable addition to the existing in silico toolbox for drug target identification, drug repurposing, phenotypic screening, and side effect prediction. The software and benchmark are available at https://github.com/hansaimlim/REMAP. PMID:27716836

ATLAAS: an automatic decision tree-based learning algorithm for advanced image segmentation in positron emission tomography.

PubMed

Berthon, Beatrice; Marshall, Christopher; Evans, Mererid; Spezi, Emiliano

2016-07-07

Accurate and reliable tumour delineation on positron emission tomography (PET) is crucial for radiotherapy treatment planning. PET automatic segmentation (PET-AS) eliminates intra- and interobserver variability, but there is currently no consensus on the optimal method to use, as different algorithms appear to perform better for different types of tumours. This work aimed to develop a predictive segmentation model, trained to automatically select and apply the best PET-AS method, according to the tumour characteristics. ATLAAS, the automatic decision tree-based learning algorithm for advanced segmentation is based on supervised machine learning using decision trees. The model includes nine PET-AS methods and was trained on a 100 PET scans with known true contour. A decision tree was built for each PET-AS algorithm to predict its accuracy, quantified using the Dice similarity coefficient (DSC), according to the tumour volume, tumour peak to background SUV ratio and a regional texture metric. The performance of ATLAAS was evaluated for 85 PET scans obtained from fillable and printed subresolution sandwich phantoms. ATLAAS showed excellent accuracy across a wide range of phantom data and predicted the best or near-best segmentation algorithm in 93% of cases. ATLAAS outperformed all single PET-AS methods on fillable phantom data with a DSC of 0.881, while the DSC for H&N phantom data was 0.819. DSCs higher than 0.650 were achieved in all cases. ATLAAS is an advanced automatic image segmentation algorithm based on decision tree predictive modelling, which can be trained on images with known true contour, to predict the best PET-AS method when the true contour is unknown. ATLAAS provides robust and accurate image segmentation with potential applications to radiation oncology.

ATLAAS: an automatic decision tree-based learning algorithm for advanced image segmentation in positron emission tomography

NASA Astrophysics Data System (ADS)

Berthon, Beatrice; Marshall, Christopher; Evans, Mererid; Spezi, Emiliano

2016-07-01

Accurate and reliable tumour delineation on positron emission tomography (PET) is crucial for radiotherapy treatment planning. PET automatic segmentation (PET-AS) eliminates intra- and interobserver variability, but there is currently no consensus on the optimal method to use, as different algorithms appear to perform better for different types of tumours. This work aimed to develop a predictive segmentation model, trained to automatically select and apply the best PET-AS method, according to the tumour characteristics. ATLAAS, the automatic decision tree-based learning algorithm for advanced segmentation is based on supervised machine learning using decision trees. The model includes nine PET-AS methods and was trained on a 100 PET scans with known true contour. A decision tree was built for each PET-AS algorithm to predict its accuracy, quantified using the Dice similarity coefficient (DSC), according to the tumour volume, tumour peak to background SUV ratio and a regional texture metric. The performance of ATLAAS was evaluated for 85 PET scans obtained from fillable and printed subresolution sandwich phantoms. ATLAAS showed excellent accuracy across a wide range of phantom data and predicted the best or near-best segmentation algorithm in 93% of cases. ATLAAS outperformed all single PET-AS methods on fillable phantom data with a DSC of 0.881, while the DSC for H&N phantom data was 0.819. DSCs higher than 0.650 were achieved in all cases. ATLAAS is an advanced automatic image segmentation algorithm based on decision tree predictive modelling, which can be trained on images with known true contour, to predict the best PET-AS method when the true contour is unknown. ATLAAS provides robust and accurate image segmentation with potential applications to radiation oncology.

Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

PubMed

Nakatsuji, Hiroshi

2012-09-18

Just as Newtonian law governs classical physics, the Schrödinger equation (SE) and the relativistic Dirac equation (DE) rule the world of chemistry. So, if we can solve these equations accurately, we can use computation to predict chemistry precisely. However, for approximately 80 years after the discovery of these equations, chemists believed that they could not solve SE and DE for atoms and molecules that included many electrons. This Account reviews ideas developed over the past decade to further the goal of predictive quantum chemistry. Between 2000 and 2005, I discovered a general method of solving the SE and DE accurately. As a first inspiration, I formulated the structure of the exact wave function of the SE in a compact mathematical form. The explicit inclusion of the exact wave function's structure within the variational space allows for the calculation of the exact wave function as a solution of the variational method. Although this process sounds almost impossible, it is indeed possible, and I have published several formulations and applied them to solve the full configuration interaction (CI) with a very small number of variables. However, when I examined analytical solutions for atoms and molecules, the Hamiltonian integrals in their secular equations diverged. This singularity problem occurred in all atoms and molecules because it originates from the singularity of the Coulomb potential in their Hamiltonians. To overcome this problem, I first introduced the inverse SE and then the scaled SE. The latter simpler idea led to immediate and surprisingly accurate solution for the SEs of the hydrogen atom, helium atom, and hydrogen molecule. The free complement (FC) method, also called the free iterative CI (free ICI) method, was efficient for solving the SEs. In the FC method, the basis functions that span the exact wave function are produced by the Hamiltonian of the system and the zeroth-order wave function. These basis functions are called complement functions because they are the elements of the complete functions for the system under consideration. We extended this idea to solve the relativistic DE and applied it to the hydrogen and helium atoms, without observing any problems such as variational collapse. Thereafter, we obtained very accurate solutions of the SE for the ground and excited states of the Born-Oppenheimer (BO) and non-BO states of very small systems like He, H(2)(+), H(2), and their analogues. For larger systems, however, the overlap and Hamiltonian integrals over the complement functions are not always known mathematically (integration difficulty); therefore we formulated the local SE (LSE) method as an integral-free method. Without any integration, the LSE method gave fairly accurate energies and wave functions for small atoms and molecules. We also calculated continuous potential curves of the ground and excited states of small diatomic molecules by introducing the transferable local sampling method. Although the FC-LSE method is simple, the achievement of chemical accuracy in the absolute energy of larger systems remains time-consuming. The development of more efficient methods for the calculations of ordinary molecules would allow researchers to make these calculations more easily.

Improved dynamic analysis method using load-dependent Ritz vectors

NASA Technical Reports Server (NTRS)

Escobedo-Torres, J.; Ricles, J. M.

1993-01-01

The dynamic analysis of large space structures is important in order to predict their behavior under operating conditions. Computer models of large space structures are characterized by having a large number of degrees of freedom, and the computational effort required to carry out the analysis is very large. Conventional methods of solution utilize a subset of the eigenvectors of the system, but for systems with many degrees of freedom, the solution of the eigenproblem is in many cases the most costly phase of the analysis. For this reason, alternate solution methods need to be considered. It is important that the method chosen for the analysis be efficient and that accurate results be obtainable. It is important that the method chosen for the analysis be efficient and that accurate results be obtainable. The load dependent Ritz vector method is presented as an alternative to the classical normal mode methods for obtaining dynamic responses of large space structures. A simplified model of a space station is used to compare results. Results show that the load dependent Ritz vector method predicts the dynamic response better than the classical normal mode method. Even though this alternate method is very promising, further studies are necessary to fully understand its attributes and limitations.

Evaluation of a simplified gross thrust calculation method for a J85-21 afterburning turbojet engine in an altitude facility

NASA Technical Reports Server (NTRS)

Baer-Riedhart, J. L.

1982-01-01

A simplified gross thrust calculation method was evaluated on its ability to predict the gross thrust of a modified J85-21 engine. The method used tailpipe pressure data and ambient pressure data to predict the gross thrust. The method's algorithm is based on a one-dimensional analysis of the flow in the afterburner and nozzle. The test results showed that the method was notably accurate over the engine operating envelope using the altitude facility measured thrust for comparison. A summary of these results, the simplified gross thrust method and requirements, and the test techniques used are discussed in this paper.

Identification of novel plant peroxisomal targeting signals by a combination of machine learning methods and in vivo subcellular targeting analyses.

PubMed

Lingner, Thomas; Kataya, Amr R; Antonicelli, Gerardo E; Benichou, Aline; Nilssen, Kjersti; Chen, Xiong-Yan; Siemsen, Tanja; Morgenstern, Burkhard; Meinicke, Peter; Reumann, Sigrun

2011-04-01

In the postgenomic era, accurate prediction tools are essential for identification of the proteomes of cell organelles. Prediction methods have been developed for peroxisome-targeted proteins in animals and fungi but are missing specifically for plants. For development of a predictor for plant proteins carrying peroxisome targeting signals type 1 (PTS1), we assembled more than 2500 homologous plant sequences, mainly from EST databases. We applied a discriminative machine learning approach to derive two different prediction methods, both of which showed high prediction accuracy and recognized specific targeting-enhancing patterns in the regions upstream of the PTS1 tripeptides. Upon application of these methods to the Arabidopsis thaliana genome, 392 gene models were predicted to be peroxisome targeted. These predictions were extensively tested in vivo, resulting in a high experimental verification rate of Arabidopsis proteins previously not known to be peroxisomal. The prediction methods were able to correctly infer novel PTS1 tripeptides, which even included novel residues. Twenty-three newly predicted PTS1 tripeptides were experimentally confirmed, and a high variability of the plant PTS1 motif was discovered. These prediction methods will be instrumental in identifying low-abundance and stress-inducible peroxisomal proteins and defining the entire peroxisomal proteome of Arabidopsis and agronomically important crop plants.

A novel method for landslide displacement prediction by integrating advanced computational intelligence algorithms.

PubMed

Zhou, Chao; Yin, Kunlong; Cao, Ying; Ahmed, Bayes; Fu, Xiaolin

2018-05-08

Landslide displacement prediction is considered as an essential component for developing early warning systems. The modelling of conventional forecast methods requires enormous monitoring data that limit its application. To conduct accurate displacement prediction with limited data, a novel method is proposed and applied by integrating three computational intelligence algorithms namely: the wavelet transform (WT), the artificial bees colony (ABC), and the kernel-based extreme learning machine (KELM). At first, the total displacement was decomposed into several sub-sequences with different frequencies using the WT. Next each sub-sequence was predicted separately by the KELM whose parameters were optimized by the ABC. Finally the predicted total displacement was obtained by adding all the predicted sub-sequences. The Shuping landslide in the Three Gorges Reservoir area in China was taken as a case study. The performance of the new method was compared with the WT-ELM, ABC-KELM, ELM, and the support vector machine (SVM) methods. Results show that the prediction accuracy can be improved by decomposing the total displacement into sub-sequences with various frequencies and by predicting them separately. The ABC-KELM algorithm shows the highest prediction capacity followed by the ELM and SVM. Overall, the proposed method achieved excellent performance both in terms of accuracy and stability.

Using beta binomials to estimate classification uncertainty for ensemble models.

PubMed

Clark, Robert D; Liang, Wenkel; Lee, Adam C; Lawless, Michael S; Fraczkiewicz, Robert; Waldman, Marvin

2014-01-01

Quantitative structure-activity (QSAR) models have enormous potential for reducing drug discovery and development costs as well as the need for animal testing. Great strides have been made in estimating their overall reliability, but to fully realize that potential, researchers and regulators need to know how confident they can be in individual predictions. Submodels in an ensemble model which have been trained on different subsets of a shared training pool represent multiple samples of the model space, and the degree of agreement among them contains information on the reliability of ensemble predictions. For artificial neural network ensembles (ANNEs) using two different methods for determining ensemble classification - one using vote tallies and the other averaging individual network outputs - we have found that the distribution of predictions across positive vote tallies can be reasonably well-modeled as a beta binomial distribution, as can the distribution of errors. Together, these two distributions can be used to estimate the probability that a given predictive classification will be in error. Large data sets comprised of logP, Ames mutagenicity, and CYP2D6 inhibition data are used to illustrate and validate the method. The distributions of predictions and errors for the training pool accurately predicted the distribution of predictions and errors for large external validation sets, even when the number of positive and negative examples in the training pool were not balanced. Moreover, the likelihood of a given compound being prospectively misclassified as a function of the degree of consensus between networks in the ensemble could in most cases be estimated accurately from the fitted beta binomial distributions for the training pool. Confidence in an individual predictive classification by an ensemble model can be accurately assessed by examining the distributions of predictions and errors as a function of the degree of agreement among the constituent submodels. Further, ensemble uncertainty estimation can often be improved by adjusting the voting or classification threshold based on the parameters of the error distribution. Finally, the profiles for models whose predictive uncertainty estimates are not reliable provide clues to that effect without the need for comparison to an external test set.

Methods for predicting properties and tailoring salt solutions for industrial processes

NASA Technical Reports Server (NTRS)

Ally, Moonis R.

1993-01-01

An algorithm developed at Oak Ridge National Laboratory accurately and quickly predicts thermodynamic properties of concentrated aqueous salt solutions. This algorithm is much simpler and much faster than other modeling schemes and is unique because it can predict solution behavior at very high concentrations and under varying conditions. Typical industrial applications of this algorithm would be in manufacture of inorganic chemicals by crystallization, thermal storage, refrigeration and cooling, extraction of metals, emissions controls, etc.

Intra- and Inter-Fractional Variation Prediction of Lung Tumors Using Fuzzy Deep Learning

PubMed Central

Park, Seonyeong; Lee, Suk Jin; Weiss, Elisabeth

2016-01-01

Tumor movements should be accurately predicted to improve delivery accuracy and reduce unnecessary radiation exposure to healthy tissue during radiotherapy. The tumor movements pertaining to respiration are divided into intra-fractional variation occurring in a single treatment session and inter-fractional variation arising between different sessions. Most studies of patients’ respiration movements deal with intra-fractional variation. Previous studies on inter-fractional variation are hardly mathematized and cannot predict movements well due to inconstant variation. Moreover, the computation time of the prediction should be reduced. To overcome these limitations, we propose a new predictor for intra- and inter-fractional data variation, called intra- and inter-fraction fuzzy deep learning (IIFDL), where FDL, equipped with breathing clustering, predicts the movement accurately and decreases the computation time. Through the experimental results, we validated that the IIFDL improved root-mean-square error (RMSE) by 29.98% and prediction overshoot by 70.93%, compared with existing methods. The results also showed that the IIFDL enhanced the average RMSE and overshoot by 59.73% and 83.27%, respectively. In addition, the average computation time of IIFDL was 1.54 ms for both intra- and inter-fractional variation, which was much smaller than the existing methods. Therefore, the proposed IIFDL might achieve real-time estimation as well as better tracking techniques in radiotherapy. PMID:27170914

New horizons in mouse immunoinformatics: reliable in silico prediction of mouse class I histocompatibility major complex peptide binding affinity.

PubMed

Hattotuwagama, Channa K; Guan, Pingping; Doytchinova, Irini A; Flower, Darren R

2004-11-21

Quantitative structure-activity relationship (QSAR) analysis is a main cornerstone of modern informatic disciplines. Predictive computational models, based on QSAR technology, of peptide-major histocompatibility complex (MHC) binding affinity have now become a vital component of modern day computational immunovaccinology. Historically, such approaches have been built around semi-qualitative, classification methods, but these are now giving way to quantitative regression methods. The additive method, an established immunoinformatics technique for the quantitative prediction of peptide-protein affinity, was used here to identify the sequence dependence of peptide binding specificity for three mouse class I MHC alleles: H2-D(b), H2-K(b) and H2-K(k). As we show, in terms of reliability the resulting models represent a significant advance on existing methods. They can be used for the accurate prediction of T-cell epitopes and are freely available online ( http://www.jenner.ac.uk/MHCPred).

A novel method for predicting the power outputs of wave energy converters

NASA Astrophysics Data System (ADS)

Wang, Yingguang

2018-03-01

This paper focuses on realistically predicting the power outputs of wave energy converters operating in shallow water nonlinear waves. A heaving two-body point absorber is utilized as a specific calculation example, and the generated power of the point absorber has been predicted by using a novel method (a nonlinear simulation method) that incorporates a second order random wave model into a nonlinear dynamic filter. It is demonstrated that the second order random wave model in this article can be utilized to generate irregular waves with realistic crest-trough asymmetries, and consequently, more accurate generated power can be predicted by subsequently solving the nonlinear dynamic filter equation with the nonlinearly simulated second order waves as inputs. The research findings demonstrate that the novel nonlinear simulation method in this article can be utilized as a robust tool for ocean engineers in their design, analysis and optimization of wave energy converters.

A vortex-filament and core model for wings with edge vortex separation

NASA Technical Reports Server (NTRS)

Pao, J. L.; Lan, C. E.

1981-01-01

A method for predicting aerodynamic characteristics of slender wings with edge vortex separation was developed. Semiempirical but simple methods were used to determine the initial positions of the free sheet and vortex core. Comparison with available data indicates that: the present method is generally accurate in predicting the lift and induced drag coefficients but the predicted pitching moment is too positive; the spanwise lifting pressure distributions estimated by the one vortex core solution of the present method are significantly better than the results of Mehrotra's method relative to the pressure peak values for the flat delta; the two vortex core system applied to the double delta and strake wing produce overall aerodynamic characteristics which have good agreement with data except for the pitching moment; and the computer time for the present method is about two thirds of that of Mehrotra's method.

A vortex-filament and core model for wings with edge vortex separation

NASA Technical Reports Server (NTRS)

Pao, J. L.; Lan, C. E.

1982-01-01

A vortex filament-vortex core method for predicting aerodynamic characteristics of slender wings with edge vortex separation was developed. Semi-empirical but simple methods were used to determine the initial positions of the free sheet and vortex core. Comparison with available data indicates that: (1) the present method is generally accurate in predicting the lift and induced drag coefficients but the predicted pitching moment is too positive; (2) the spanwise lifting pressure distributions estimated by the one vortex core solution of the present method are significantly better than the results of Mehrotra's method relative to the pressure peak values for the flat delta; (3) the two vortex core system applied to the double delta and strake wings produce overall aerodynamic characteristics which have good agreement with data except for the pitching moment; and (4) the computer time for the present method is about two thirds of that of Mehrotra's method.

Predicting nucleic acid binding interfaces from structural models of proteins.

PubMed

Dror, Iris; Shazman, Shula; Mukherjee, Srayanta; Zhang, Yang; Glaser, Fabian; Mandel-Gutfreund, Yael

2012-02-01

The function of DNA- and RNA-binding proteins can be inferred from the characterization and accurate prediction of their binding interfaces. However, the main pitfall of various structure-based methods for predicting nucleic acid binding function is that they are all limited to a relatively small number of proteins for which high-resolution three-dimensional structures are available. In this study, we developed a pipeline for extracting functional electrostatic patches from surfaces of protein structural models, obtained using the I-TASSER protein structure predictor. The largest positive patches are extracted from the protein surface using the patchfinder algorithm. We show that functional electrostatic patches extracted from an ensemble of structural models highly overlap the patches extracted from high-resolution structures. Furthermore, by testing our pipeline on a set of 55 known nucleic acid binding proteins for which I-TASSER produces high-quality models, we show that the method accurately identifies the nucleic acids binding interface on structural models of proteins. Employing a combined patch approach we show that patches extracted from an ensemble of models better predicts the real nucleic acid binding interfaces compared with patches extracted from independent models. Overall, these results suggest that combining information from a collection of low-resolution structural models could be a valuable approach for functional annotation. We suggest that our method will be further applicable for predicting other functional surfaces of proteins with unknown structure. Copyright © 2011 Wiley Periodicals, Inc.

Accurate high-throughput structure mapping and prediction with transition metal ion FRET

PubMed Central

Yu, Xiaozhen; Wu, Xiongwu; Bermejo, Guillermo A.; Brooks, Bernard R.; Taraska, Justin W.

2013-01-01

Mapping the landscape of a protein’s conformational space is essential to understanding its functions and regulation. The limitations of many structural methods have made this process challenging for most proteins. Here, we report that transition metal ion FRET (tmFRET) can be used in a rapid, highly parallel screen, to determine distances from multiple locations within a protein at extremely low concentrations. The distances generated through this screen for the protein Maltose Binding Protein (MBP) match distances from the crystal structure to within a few angstroms. Furthermore, energy transfer accurately detects structural changes during ligand binding. Finally, fluorescence-derived distances can be used to guide molecular simulations to find low energy states. Our results open the door to rapid, accurate mapping and prediction of protein structures at low concentrations, in large complex systems, and in living cells. PMID:23273426

Calculation of three-dimensional compressible laminar and turbulent boundary layers. An implicit finite-difference procedure for solving the three-dimensional compressible laminar, transitional, and turbulent boundary-layer equations

NASA Technical Reports Server (NTRS)

Harris, J. E.

1975-01-01

An implicit finite-difference procedure is presented for solving the compressible three-dimensional boundary-layer equations. The method is second-order accurate, unconditionally stable (conditional stability for reverse cross flow), and efficient from the viewpoint of computer storage and processing time. The Reynolds stress terms are modeled by (1) a single-layer mixing length model and (2) a two-layer eddy viscosity model. These models, although simple in concept, accurately predicted the equilibrium turbulent flow for the conditions considered. Numerical results are compared with experimental wall and profile data for a cone at an angle of attack larger than the cone semiapex angle. These comparisons clearly indicate that the numerical procedure and turbulence models accurately predict the experimental data with as few as 21 nodal points in the plane normal to the wall boundary.

First-principles engineering of charged defects for two-dimensional quantum technologies

NASA Astrophysics Data System (ADS)

Wu, Feng; Galatas, Andrew; Sundararaman, Ravishankar; Rocca, Dario; Ping, Yuan

2017-12-01

Charged defects in two-dimensional (2D) materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. The advancement of these technologies requires a rational design of ideal defect centers, demanding reliable computation methods for the quantitatively accurate prediction of defect properties. We present an accurate, parameter-free, and efficient procedure to evaluate the quasiparticle defect states and thermodynamic charge transition levels of defects in 2D materials. Importantly, we solve critical issues that stem from the strongly anisotropic screening in 2D materials, that have so far precluded the accurate prediction of charge transition levels in these materials. Using this procedure, we investigate various defects in monolayer hexagonal boron nitride (h -BN ) for their charge transition levels, stable spin states, and optical excitations. We identify CBVN (nitrogen vacancy adjacent to carbon substitution of boron) to be the most promising defect candidate for scalable quantum bit and emitter applications.

Computerized Method for the Generation of Molecular Transmittance Functions in the Infrared.

DTIC Science & Technology

1980-04-01

predict this behavior, we conclude that the first method using linear function of x is accurate enough to be used in the actual application. The...PIECEWISE- ANALITICAL TRANSMISSION FUNCTION.’//20X, * ’STANDARD DEVIATIONS BETWEEN THE ACTUAL TAU AND THE RECOMPUTED’, * ’ TAU VALUES ARE COMPUTED.’////) 77

Development of a binder fracture test to determine fracture energy.

DOT National Transportation Integrated Search

2012-04-01

It has been found that binder testing methods in current specifications do not accurately predict cracking performance at intermediate temperatures. Fracture energy has been determined to be strongly correlated to fracture resistance of asphalt mixtu...

Adaptive Finite Element Methods for Continuum Damage Modeling

NASA Technical Reports Server (NTRS)

Min, J. B.; Tworzydlo, W. W.; Xiques, K. E.

1995-01-01

The paper presents an application of adaptive finite element methods to the modeling of low-cycle continuum damage and life prediction of high-temperature components. The major objective is to provide automated and accurate modeling of damaged zones through adaptive mesh refinement and adaptive time-stepping methods. The damage modeling methodology is implemented in an usual way by embedding damage evolution in the transient nonlinear solution of elasto-viscoplastic deformation problems. This nonlinear boundary-value problem is discretized by adaptive finite element methods. The automated h-adaptive mesh refinements are driven by error indicators, based on selected principal variables in the problem (stresses, non-elastic strains, damage, etc.). In the time domain, adaptive time-stepping is used, combined with a predictor-corrector time marching algorithm. The time selection is controlled by required time accuracy. In order to take into account strong temperature dependency of material parameters, the nonlinear structural solution a coupled with thermal analyses (one-way coupling). Several test examples illustrate the importance and benefits of adaptive mesh refinements in accurate prediction of damage levels and failure time.

Microstructural Characterization and Modeling of SLM Superalloy 718

NASA Technical Reports Server (NTRS)

Smith, Tim M.; Sudbrack, Chantal K.; Bonacuse, Pete; Rogers, Richard

2017-01-01

Superalloy 718 is an excellent candidate for selective laser melting (SLM) fabrication due to a combination of excellent mechanical properties and workability. Predicting and validating the microstructure of SLM-fabricated Superalloy 718 after potential post heat-treatment paths is an important step towards producing components comparable to those made using conventional methods. At present, obtaining accurate volume fraction and size measurements of gamma-double-prime, gamma-prime and delta precipitates has been challenging due to their size, low volume fractions, and similar chemistries. A technique combining high resolution distortion corrected SEM imaging and with x-ray energy dispersive spectroscopy has been developed to accurately and independently measure the size and volume fractions of the three precipitates. These results were further validated using x-ray diffraction and phase extraction methods and compared to the precipitation kinetics predicted by PANDAT and JMatPro. Discrepancies are discussed in context of materials properties, model assumptions, sampling, and experimental errors.

Coal-cleaning plant refuse characterization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cavalet, J.R.; Torak, E.R.

1985-06-01

This report describes a study performed for the Electric Power Research Institute's Coal Cleaning Test Facility in Homer City, Pennsylvania. The purpose of the study was to design a standard methods for chemically and physically classifying refuse generated by physical coal cleaning and to construct a matrix that will accurately predict how a particular refuse will react to particular disposal methods - based solely on raw-coal characteristics and the process used to clean the coal. The value of such a classification system (which has not existed to this point) is the ability to design efficient and economical systems for disposingmore » of specific coal cleaning refuse. The report describes the project's literature search and a four-tier classification system. It also provides designs for test piles, sampling procedures, and guidelines for a series of experiments to test the classfication system and create an accurate, reliable predictive matrix. 38 refs., 39 figs., 35 tabs.« less

Parameter Uncertainty for Aircraft Aerodynamic Modeling using Recursive Least Squares

NASA Technical Reports Server (NTRS)

Grauer, Jared A.; Morelli, Eugene A.

2016-01-01

A real-time method was demonstrated for determining accurate uncertainty levels of stability and control derivatives estimated using recursive least squares and time-domain data. The method uses a recursive formulation of the residual autocorrelation to account for colored residuals, which are routinely encountered in aircraft parameter estimation and change the predicted uncertainties. Simulation data and flight test data for a subscale jet transport aircraft were used to demonstrate the approach. Results showed that the corrected uncertainties matched the observed scatter in the parameter estimates, and did so more accurately than conventional uncertainty estimates that assume white residuals. Only small differences were observed between batch estimates and recursive estimates at the end of the maneuver. It was also demonstrated that the autocorrelation could be reduced to a small number of lags to minimize computation and memory storage requirements without significantly degrading the accuracy of predicted uncertainty levels.

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

NASA Astrophysics Data System (ADS)

Xie, Tian; Grossman, Jeffrey C.

2018-04-01

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either constrains the model to certain crystal types or makes it difficult to provide chemical insights. Here, we develop a crystal graph convolutional neural networks framework to directly learn material properties from the connection of atoms in the crystal, providing a universal and interpretable representation of crystalline materials. Our method provides a highly accurate prediction of density functional theory calculated properties for eight different properties of crystals with various structure types and compositions after being trained with 1 04 data points. Further, our framework is interpretable because one can extract the contributions from local chemical environments to global properties. Using an example of perovskites, we show how this information can be utilized to discover empirical rules for materials design.

Accurate low-cost methods for performance evaluation of cache memory systems

NASA Technical Reports Server (NTRS)

Laha, Subhasis; Patel, Janak H.; Iyer, Ravishankar K.

1988-01-01

Methods of simulation based on statistical techniques are proposed to decrease the need for large trace measurements and for predicting true program behavior. Sampling techniques are applied while the address trace is collected from a workload. This drastically reduces the space and time needed to collect the trace. Simulation techniques are developed to use the sampled data not only to predict the mean miss rate of the cache, but also to provide an empirical estimate of its actual distribution. Finally, a concept of primed cache is introduced to simulate large caches by the sampling-based method.

Validation of catchment models for predicting land-use and climate change impacts. 1. Method

NASA Astrophysics Data System (ADS)

Ewen, J.; Parkin, G.

1996-02-01

Computer simulation models are increasingly being proposed as tools capable of giving water resource managers accurate predictions of the impact of changes in land-use and climate. Previous validation testing of catchment models is reviewed, and it is concluded that the methods used do not clearly test a model's fitness for such a purpose. A new generally applicable method is proposed. This involves the direct testing of fitness for purpose, uses established scientific techniques, and may be implemented within a quality assured programme of work. The new method is applied in Part 2 of this study (Parkin et al., J. Hydrol., 175:595-613, 1996).

Application of artificial neural network for heat transfer in porous cone

NASA Astrophysics Data System (ADS)

Athani, Abdulgaphur; Ahamad, N. Ameer; Badruddin, Irfan Anjum

2018-05-01

Heat transfer in porous medium is one of the classical areas of research that has been active for many decades. The heat transfer in porous medium is generally studied by using numerical methods such as finite element method; finite difference method etc. that solves coupled partial differential equations by converting them into simpler forms. The current work utilizes an alternate method known as artificial neural network that mimics the learning characteristics of neurons. The heat transfer in porous medium fixed in a cone is predicted using backpropagation neural network. The artificial neural network is able to predict this behavior quite accurately.

Accurate prediction of bacterial type IV secreted effectors using amino acid composition and PSSM profiles.

PubMed

Zou, Lingyun; Nan, Chonghan; Hu, Fuquan

2013-12-15

Various human pathogens secret effector proteins into hosts cells via the type IV secretion system (T4SS). These proteins play important roles in the interaction between bacteria and hosts. Computational methods for T4SS effector prediction have been developed for screening experimental targets in several isolated bacterial species; however, widely applicable prediction approaches are still unavailable In this work, four types of distinctive features, namely, amino acid composition, dipeptide composition, .position-specific scoring matrix composition and auto covariance transformation of position-specific scoring matrix, were calculated from primary sequences. A classifier, T4EffPred, was developed using the support vector machine with these features and their different combinations for effector prediction. Various theoretical tests were performed in a newly established dataset, and the results were measured with four indexes. We demonstrated that T4EffPred can discriminate IVA and IVB effectors in benchmark datasets with positive rates of 76.7% and 89.7%, respectively. The overall accuracy of 95.9% shows that the present method is accurate for distinguishing the T4SS effector in unidentified sequences. A classifier ensemble was designed to synthesize all single classifiers. Notable performance improvement was observed using this ensemble system in benchmark tests. To demonstrate the model's application, a genome-scale prediction of effectors was performed in Bartonella henselae, an important zoonotic pathogen. A number of putative candidates were distinguished. A web server implementing the prediction method and the source code are both available at http://bioinfo.tmmu.edu.cn/T4EffPred.

Whole-genome regression and prediction methods applied to plant and animal breeding.

PubMed

de Los Campos, Gustavo; Hickey, John M; Pong-Wong, Ricardo; Daetwyler, Hans D; Calus, Mario P L

2013-02-01

Genomic-enabled prediction is becoming increasingly important in animal and plant breeding and is also receiving attention in human genetics. Deriving accurate predictions of complex traits requires implementing whole-genome regression (WGR) models where phenotypes are regressed on thousands of markers concurrently. Methods exist that allow implementing these large-p with small-n regressions, and genome-enabled selection (GS) is being implemented in several plant and animal breeding programs. The list of available methods is long, and the relationships between them have not been fully addressed. In this article we provide an overview of available methods for implementing parametric WGR models, discuss selected topics that emerge in applications, and present a general discussion of lessons learned from simulation and empirical data analysis in the last decade.

BPP: a sequence-based algorithm for branch point prediction.

PubMed

Zhang, Qing; Fan, Xiaodan; Wang, Yejun; Sun, Ming-An; Shao, Jianlin; Guo, Dianjing

2017-10-15

Although high-throughput sequencing methods have been proposed to identify splicing branch points in the human genome, these methods can only detect a small fraction of the branch points subject to the sequencing depth, experimental cost and the expression level of the mRNA. An accurate computational model for branch point prediction is therefore an ongoing objective in human genome research. We here propose a novel branch point prediction algorithm that utilizes information on the branch point sequence and the polypyrimidine tract. Using experimentally validated data, we demonstrate that our proposed method outperforms existing methods. Availability and implementation: https://github.com/zhqingit/BPP. djguo@cuhk.edu.hk. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Whole-Genome Regression and Prediction Methods Applied to Plant and Animal Breeding

PubMed Central

de los Campos, Gustavo; Hickey, John M.; Pong-Wong, Ricardo; Daetwyler, Hans D.; Calus, Mario P. L.

2013-01-01

Genomic-enabled prediction is becoming increasingly important in animal and plant breeding and is also receiving attention in human genetics. Deriving accurate predictions of complex traits requires implementing whole-genome regression (WGR) models where phenotypes are regressed on thousands of markers concurrently. Methods exist that allow implementing these large-p with small-n regressions, and genome-enabled selection (GS) is being implemented in several plant and animal breeding programs. The list of available methods is long, and the relationships between them have not been fully addressed. In this article we provide an overview of available methods for implementing parametric WGR models, discuss selected topics that emerge in applications, and present a general discussion of lessons learned from simulation and empirical data analysis in the last decade. PMID:22745228

Toward the prediction of class I and II mouse major histocompatibility complex-peptide-binding affinity: in silico bioinformatic step-by-step guide using quantitative structure-activity relationships.

PubMed

Hattotuwagama, Channa K; Doytchinova, Irini A; Flower, Darren R

2007-01-01

Quantitative structure-activity relationship (QSAR) analysis is a cornerstone of modern informatics. Predictive computational models of peptide-major histocompatibility complex (MHC)-binding affinity based on QSAR technology have now become important components of modern computational immunovaccinology. Historically, such approaches have been built around semiqualitative, classification methods, but these are now giving way to quantitative regression methods. We review three methods--a 2D-QSAR additive-partial least squares (PLS) and a 3D-QSAR comparative molecular similarity index analysis (CoMSIA) method--which can identify the sequence dependence of peptide-binding specificity for various class I MHC alleles from the reported binding affinities (IC50) of peptide sets. The third method is an iterative self-consistent (ISC) PLS-based additive method, which is a recently developed extension to the additive method for the affinity prediction of class II peptides. The QSAR methods presented here have established themselves as immunoinformatic techniques complementary to existing methodology, useful in the quantitative prediction of binding affinity: current methods for the in silico identification of T-cell epitopes (which form the basis of many vaccines, diagnostics, and reagents) rely on the accurate computational prediction of peptide-MHC affinity. We have reviewed various human and mouse class I and class II allele models. Studied alleles comprise HLA-A*0101, HLA-A*0201, HLA-A*0202, HLA-A*0203, HLA-A*0206, HLA-A*0301, HLA-A*1101, HLA-A*3101, HLA-A*6801, HLA-A*6802, HLA-B*3501, H2-K(k), H2-K(b), H2-D(b) HLA-DRB1*0101, HLA-DRB1*0401, HLA-DRB1*0701, I-A(b), I-A(d), I-A(k), I-A(S), I-E(d), and I-E(k). In this chapter we show a step-by-step guide into predicting the reliability and the resulting models to represent an advance on existing methods. The peptides used in this study are available from the AntiJen database (http://www.jenner.ac.uk/AntiJen). The PLS method is available commercially in the SYBYL molecular modeling software package. The resulting models, which can be used for accurate T-cell epitope prediction, will be made are freely available online at the URL http://www.jenner.ac.uk/MHCPred.

An Integrated Fuselage-Sting Balance for a Sonic-Boom Wind-Tunnel Model

NASA Technical Reports Server (NTRS)

Mack, Robert J.

2004-01-01

Measured and predicted pressure signatures from a lifting wind-tunnel model can be compared when the lift on the model is accurately known. The model's lift can be set by bending the support sting to a desired angle of attack. This method is simple in practice, but difficult to accurately apply. A second method is to build a normal force/pitching moment balance into the aft end of the sting, and use an angle-of-attack mechanism to set model attitude. In this report, a method for designing a sting/balance into the aft fuselage/sting of a sonic-boom model is described. A computer code is given, and a sample sting design is outlined to demonstrate the method.

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory

PubMed Central

Fowler, Nicholas J.; Blanford, Christopher F.

2017-01-01

Abstract Blue copper proteins, such as azurin, show dramatic changes in Cu2+/Cu+ reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high‐level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long‐range electrostatic changes and hence can be modeled accurately with continuum electrostatics. PMID:28815759

Toward Objective Monitoring of Ingestive Behavior in Free-living Population

PubMed Central

Sazonov, Edward S.; Schuckers, Stephanie A.C.; Lopez-Meyer, Paulo; Makeyev, Oleksandr; Melanson, Edward L.; Neuman, Michael R.; Hill, James O.

2010-01-01

Understanding of eating behaviors associated with obesity requires objective and accurate monitoring of food intake patterns. Accurate methods are available for measuring total energy expenditure and its components in free-living populations, but methods for measuring food intake in free-living people are far less accurate and involve self-reporting or subjective monitoring. We suggest that chews and swallows can be used for objective monitoring of ingestive behavior. This hypothesis was verified in a human study involving 20 subjects. Chews and swallows were captured during periods of quiet resting, talking, and meals of varying size. The counts of chews and swallows along with other derived metrics were used to build prediction models for detection of food intake, differentiation between liquids and solids, and for estimation of the mass of ingested food. The proposed prediction models were able to detect periods of food intake with >95% accuracy and a fine time resolution of 30 s, differentiate solid foods from liquids with >91% accuracy, and predict mass of ingested food with >91% accuracy for solids and >83% accuracy for liquids. In earlier publications, we have shown that chews and swallows can be captured by noninvasive sensors that could be developed into a wearable device. Thus, the proposed methodology could lead to the development of an innovative new way of assessing human eating behavior in free-living conditions. PMID:19444225

Toward objective monitoring of ingestive behavior in free-living population.

PubMed

Sazonov, Edward S; Schuckers, Stephanie A C; Lopez-Meyer, Paulo; Makeyev, Oleksandr; Melanson, Edward L; Neuman, Michael R; Hill, James O

2009-10-01

Understanding of eating behaviors associated with obesity requires objective and accurate monitoring of food intake patterns. Accurate methods are available for measuring total energy expenditure and its components in free-living populations, but methods for measuring food intake in free-living people are far less accurate and involve self-reporting or subjective monitoring. We suggest that chews and swallows can be used for objective monitoring of ingestive behavior. This hypothesis was verified in a human study involving 20 subjects. Chews and swallows were captured during periods of quiet resting, talking, and meals of varying size. The counts of chews and swallows along with other derived metrics were used to build prediction models for detection of food intake, differentiation between liquids and solids, and for estimation of the mass of ingested food. The proposed prediction models were able to detect periods of food intake with >95% accuracy and a fine time resolution of 30 s, differentiate solid foods from liquids with >91% accuracy, and predict mass of ingested food with >91% accuracy for solids and >83% accuracy for liquids. In earlier publications, we have shown that chews and swallows can be captured by noninvasive sensors that could be developed into a wearable device. Thus, the proposed methodology could lead to the development of an innovative new way of assessing human eating behavior in free-living conditions.

Dimension reduction method for SPH equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tartakovsky, Alexandre M.; Scheibe, Timothy D.

2011-08-26

Smoothed Particle Hydrodynamics model of a complex multiscale processe often results in a system of ODEs with an enormous number of unknowns. Furthermore, a time integration of the SPH equations usually requires time steps that are smaller than the observation time by many orders of magnitude. A direct solution of these ODEs can be extremely expensive. Here we propose a novel dimension reduction method that gives an approximate solution of the SPH ODEs and provides an accurate prediction of the average behavior of the modeled system. The method consists of two main elements. First, effective equationss for evolution of averagemore » variables (e.g. average velocity, concentration and mass of a mineral precipitate) are obtained by averaging the SPH ODEs over the entire computational domain. These effective ODEs contain non-local terms in the form of volume integrals of functions of the SPH variables. Second, a computational closure is used to close the system of the effective equations. The computational closure is achieved via short bursts of the SPH model. The dimension reduction model is used to simulate flow and transport with mixing controlled reactions and mineral precipitation. An SPH model is used model transport at the porescale. Good agreement between direct solutions of the SPH equations and solutions obtained with the dimension reduction method for different boundary conditions confirms the accuracy and computational efficiency of the dimension reduction model. The method significantly accelerates SPH simulations, while providing accurate approximation of the solution and accurate prediction of the average behavior of the system.« less

A Modified Isotropic-Kinematic Hardening Model to Predict the Defects in Tube Hydroforming Process

NASA Astrophysics Data System (ADS)

Jin, Kai; Guo, Qun; Tao, Jie; Guo, Xun-zhong

2017-11-01

Numerical simulations of tube hydroforming process of hollow crankshafts were conducted by using finite element analysis method. Moreover, the modified model involving the integration of isotropic-kinematic hardening model with ductile criteria model was used to more accurately optimize the process parameters such as internal pressure, feed distance and friction coefficient. Subsequently, hydroforming experiments were performed based on the simulation results. The comparison between experimental and simulation results indicated that the prediction of tube deformation, crack and wrinkle was quite accurate for the tube hydroforming process. Finally, hollow crankshafts with high thickness uniformity were obtained and the thickness distribution between numerical and experimental results was well consistent.

Overview of aerothermodynamic loads definition study

NASA Technical Reports Server (NTRS)

Gaugler, Raymond E.

1991-01-01

The objective of the Aerothermodynamic Loads Definition Study is to develop methods of accurately predicting the operating environment in advanced Earth-to-Orbit (ETO) propulsion systems, such as the Space Shuttle Main Engine (SSME) powerhead. Development of time averaged and time dependent three dimensional viscous computer codes as well as experimental verification and engine diagnostic testing are considered to be essential in achieving that objective. Time-averaged, nonsteady, and transient operating loads must all be well defined in order to accurately predict powerhead life. Described here is work in unsteady heat flow analysis, improved modeling of preburner flow, turbulence modeling for turbomachinery, computation of three dimensional flow with heat transfer, and unsteady viscous multi-blade row turbine analysis.

Explaining negative refraction without negative refractive indices.

PubMed

Talalai, Gregory A; Garner, Timothy J; Weiss, Steven J

2018-03-01

Negative refraction through a triangular prism may be explained without assigning a negative refractive index to the prism by using array theory. For the case of a beam incident upon the wedge, the array theory accurately predicts the beam transmission angle through the prism and provides an estimate of the frequency interval at which negative refraction occurs. The hypotenuse of the prism has a staircase shape because it is built of cubic unit cells. The large phase delay imparted by each unit cell, combined with the staircase shape of the hypotenuse, creates the necessary conditions for negative refraction. Full-wave simulations using the finite-difference time-domain method show that array theory accurately predicts the beam transmission angle.

A preliminary ferritic-martensitic stainless steel constitution diagram

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balmforth, M.C.; Lippold, J.C.

1998-01-01

This paper describes preliminary research to develop a constitution diagram that will more accurately predict the microstructure of ferritic and martensitic stainless steel weld deposits. A button melting technique was used to produce a wide range of compositions using mixtures of conventional ferritic and martensitic stainless steels, including types 403, 409, 410, 430, 439 and 444. These samples were prepared metallographically, and the vol-% ferrite and martensite was determined quantitatively. In addition, the hardness and ferrite number (FN) were measured. Using this data, a preliminary constitution diagram is proposed that provides a more accurate method for predicting the microstructures ofmore » arc welds in ferritic and martensitic stainless steels.« less

The description of a method for accurately estimating creatinine clearance in acute kidney injury.

PubMed

Mellas, John

2016-05-01

Acute kidney injury (AKI) is a common and serious condition encountered in hospitalized patients. The severity of kidney injury is defined by the RIFLE, AKIN, and KDIGO criteria which attempt to establish the degree of renal impairment. The KDIGO guidelines state that the creatinine clearance should be measured whenever possible in AKI and that the serum creatinine concentration and creatinine clearance remain the best clinical indicators of renal function. Neither the RIFLE, AKIN, nor KDIGO criteria estimate actual creatinine clearance. Furthermore there are no accepted methods for accurately estimating creatinine clearance (K) in AKI. The present study describes a unique method for estimating K in AKI using urine creatinine excretion over an established time interval (E), an estimate of creatinine production over the same time interval (P), and the estimated static glomerular filtration rate (sGFR), at time zero, utilizing the CKD-EPI formula. Using these variables estimated creatinine clearance (Ke)=E/P * sGFR. The method was tested for validity using simulated patients where actual creatinine clearance (Ka) was compared to Ke in several patients, both male and female, and of various ages, body weights, and degrees of renal impairment. These measurements were made at several serum creatinine concentrations in an attempt to determine the accuracy of this method in the non-steady state. In addition E/P and Ke was calculated in hospitalized patients, with AKI, and seen in nephrology consultation by the author. In these patients the accuracy of the method was determined by looking at the following metrics; E/P>1, E/P<1, E=P in an attempt to predict progressive azotemia, recovering azotemia, or stabilization in the level of azotemia respectively. In addition it was determined whether Ke<10 ml/min agreed with Ka and whether patients with AKI on renal replacement therapy could safely terminate dialysis if Ke was greater than 5 ml/min. In the simulated patients there were 96 measurements in six different patients where Ka was compared to Ke. The estimated proportion of Ke within 30% of Ka was 0.907 with 95% exact binomial proportion confidence limits. The predictive accuracy of E/P in the study patients was also reported as a proportion and the associated 95% confidence limits: 0.848 (0.800, 0.896) for E/P<1; 0.939 (0.904, 0.974) for E/P>1 and 0.907 (0.841, 0.973) for 0.95 ml/min accurately predicted the ability to terminate renal replacement therapy in AKI. Include the need to measure urine volume accurately. Furthermore the precision of the method requires accurate estimates of sGFR, while a reasonable measure of P is crucial to estimating Ke. The present study provides the practitioner with a new tool to estimate real time K in AKI with enough precision to predict the severity of the renal injury, including progression, stabilization, or improvement in azotemia. It is the author's belief that this simple method improves on RIFLE, AKIN, and KDIGO for estimating the degree of renal impairment in AKI and allows a more accurate estimate of K in AKI. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Optical glucose monitoring using vertical cavity surface emitting lasers (VCSELs)

NASA Astrophysics Data System (ADS)

Talebi Fard, Sahba; Hofmann, Werner; Talebi Fard, Pouria; Kwok, Ezra; Amann, Markus-Christian; Chrostowski, Lukas

2009-08-01

Diabetes Mellitus is a common chronic disease that has become a public health issue. Continuous glucose monitoring improves patient health by stabilizing the glucose levels. Optical methods are one of the painless and promising methods that can be used for blood glucose predictions. However, having accuracies lower than what is acceptable clinically has been a major concern. Using lasers along with multivariate techniques such as Partial Least Square (PLS) can improve glucose predictions. This research involves investigations for developing a novel optical system for accurate glucose predictions, which leads to the development of a small, low power, implantable optical sensor for diabetes patients.

Method to predict relative hydriding within a group of zirconium alloys under nuclear irradiation

DOEpatents

Johnson, Jr., A. Burtron; Levy, Ira S.; Trimble, Dennis J.; Lanning, Donald D.; Gerber, Franna S.

1990-01-01

An out-of-reactor method for screening to predict relative in-reactor hydriding behavior of zirconium-bsed materials is disclosed. Samples of zirconium-based materials having different composition and/or fabrication are autoclaved in a relatively concentrated (0.3 to 1.0M) aqueous lithium hydroxide solution at constant temperatures within the water reactor coolant temperature range (280.degree. to 316.degree. C.). Samples tested by this out-of-reactor procedure, when compared on the basis of the ratio of hydrogen weight gain to oxide weight gain, accurately predict the relative rate of hyriding for the same materials when subject to in-reactor (irradiated) corrision.

Accurate prediction of bond dissociation energies of large n-alkanes using ONIOM-CCSD(T)/CBS methods

NASA Astrophysics Data System (ADS)

Wu, Junjun; Ning, Hongbo; Ma, Liuhao; Ren, Wei

2018-05-01

Accurate determination of the bond dissociation energies (BDEs) of large alkanes is desirable but practically impossible due to the expensive cost of high-level ab initio methods. We developed a two-layer ONIOM-CCSD(T)/CBS method which treats the high layer with CCSD(T) method and the low layer with DFT method, respectively. The accuracy of this method was validated by comparing the calculated BDEs of n-hexane with that obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. On this basis, the C-C BDEs of C6-C20 n-alkanes were calculated systematically using the ONIOM [CCSD(T)/CBS(D-T):M06-2x/6-311++G(d,p)] method, showing a good agreement with the data available in the literature.

Application of two direct runoff prediction methods in Puerto Rico

USGS Publications Warehouse

Sepulveda, N.

1997-01-01

Two methods for predicting direct runoff from rainfall data were applied to several basins and the resulting hydrographs compared to measured values. The first method uses a geomorphology-based unit hydrograph to predict direct runoff through its convolution with the excess rainfall hyetograph. The second method shows how the resulting hydraulic routing flow equation from a kinematic wave approximation is solved using a spectral method based on the matrix representation of the spatial derivative with Chebyshev collocation and a fourth-order Runge-Kutta time discretization scheme. The calibrated Green-Ampt (GA) infiltration parameters are obtained by minimizing the sum, over several rainfall events, of absolute differences between the total excess rainfall volume computed from the GA equations and the total direct runoff volume computed from a hydrograph separation technique. The improvement made in predicting direct runoff using a geomorphology-based unit hydrograph with the ephemeral and perennial stream network instead of the strictly perennial stream network is negligible. The hydraulic routing scheme presented here is highly accurate in predicting the magnitude and time of the hydrograph peak although the much faster unit hydrograph method also yields reasonable results.

Predicting Violent Behavior: What Can Neuroscience Add?

PubMed

Poldrack, Russell A; Monahan, John; Imrey, Peter B; Reyna, Valerie; Raichle, Marcus E; Faigman, David; Buckholtz, Joshua W

2018-02-01

The ability to accurately predict violence and other forms of serious antisocial behavior would provide important societal benefits, and there is substantial enthusiasm for the potential predictive accuracy of neuroimaging techniques. Here, we review the current status of violence prediction using actuarial and clinical methods, and assess the current state of neuroprediction. We then outline several questions that need to be addressed by future studies of neuroprediction if neuroimaging and other neuroscientific markers are to be successfully translated into public policy. Copyright © 2017 Elsevier Ltd. All rights reserved.

Augmented Method to Improve Thermal Data for the Figure Drift Thermal Distortion Predictions of the JWST OTIS Cryogenic Vacuum Test

NASA Technical Reports Server (NTRS)

Park, Sang C.; Carnahan, Timothy M.; Cohen, Lester M.; Congedo, Cherie B.; Eisenhower, Michael J.; Ousley, Wes; Weaver, Andrew; Yang, Kan

2017-01-01

The JWST Optical Telescope Element (OTE) assembly is the largest optically stable infrared-optimized telescope currently being manufactured and assembled, and is scheduled for launch in 2018. The JWST OTE, including the 18 segment primary mirror, secondary mirror, and the Aft Optics Subsystem (AOS) are designed to be passively cooled and operate near 45K. These optical elements are supported by a complex composite backplane structure. As a part of the structural distortion model validation efforts, a series of tests are planned during the cryogenic vacuum test of the fully integrated flight hardware at NASA JSC Chamber A. The successful ends to the thermal-distortion phases are heavily dependent on the accurate temperature knowledge of the OTE structural members. However, the current temperature sensor allocations during the cryo-vac test may not have sufficient fidelity to provide accurate knowledge of the temperature distributions within the composite structure. A method based on an inverse distance relationship among the sensors and thermal model nodes was developed to improve the thermal data provided for the nanometer scale WaveFront Error (WFE) predictions. The Linear Distance Weighted Interpolation (LDWI) method was developed to augment the thermal model predictions based on the sparse sensor information. This paper will encompass the development of the LDWI method using the test data from the earlier pathfinder cryo-vac tests, and the results of the notional and as tested WFE predictions from the structural finite element model cases to characterize the accuracies of this LDWI method.

Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: organic carbon

NASA Astrophysics Data System (ADS)

Dillner, A. M.; Takahama, S.

2015-03-01

Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, organic carbon is measured from a quartz fiber filter that has been exposed to a volume of ambient air and analyzed using thermal methods such as thermal-optical reflectance (TOR). Here, methods are presented that show the feasibility of using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters to accurately predict TOR OC. This work marks an initial step in proposing a method that can reduce the operating costs of large air quality monitoring networks with an inexpensive, non-destructive analysis technique using routinely collected PTFE filter samples which, in addition to OC concentrations, can concurrently provide information regarding the composition of organic aerosol. This feasibility study suggests that the minimum detection limit and errors (or uncertainty) of FT-IR predictions are on par with TOR OC such that evaluation of long-term trends and epidemiological studies would not be significantly impacted. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least-squares regression is used to calibrate sample FT-IR absorbance spectra to TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date. The calibration produces precise and accurate TOR OC predictions of the test set samples by FT-IR as indicated by high coefficient of variation (R2; 0.96), low bias (0.02 μg m-3, the nominal IMPROVE sample volume is 32.8 m3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision to collocated TOR measurements. FT-IR spectra are also divided into calibration and test sets by OC mass and by OM / OC ratio, which reflects the organic composition of the particulate matter and is obtained from organic functional group composition; these divisions also leads to precise and accurate OC predictions. Low OC concentrations have higher bias and normalized error due to TOR analytical errors and artifact-correction errors, not due to the range of OC mass of the samples in the calibration set. However, samples with low OC mass can be used to predict samples with high OC mass, indicating that the calibration is linear. Using samples in the calibration set that have different OM / OC or ammonium / OC distributions than the test set leads to only a modest increase in bias and normalized error in the predicted samples. We conclude that FT-IR analysis with partial least-squares regression is a robust method for accurately predicting TOR OC in IMPROVE network samples - providing complementary information to the organic functional group composition and organic aerosol mass estimated previously from the same set of sample spectra (Ruthenburg et al., 2014).

Physics-based enzyme design: predicting binding affinity and catalytic activity.

PubMed

Sirin, Sarah; Pearlman, David A; Sherman, Woody

2014-12-01

Computational enzyme design is an emerging field that has yielded promising success stories, but where numerous challenges remain. Accurate methods to rapidly evaluate possible enzyme design variants could provide significant value when combined with experimental efforts by reducing the number of variants needed to be synthesized and speeding the time to reach the desired endpoint of the design. To that end, extending our computational methods to model the fundamental physical-chemical principles that regulate activity in a protocol that is automated and accessible to a broad population of enzyme design researchers is essential. Here, we apply a physics-based implicit solvent MM-GBSA scoring approach to enzyme design and benchmark the computational predictions against experimentally determined activities. Specifically, we evaluate the ability of MM-GBSA to predict changes in affinity for a steroid binder protein, catalytic turnover for a Kemp eliminase, and catalytic activity for α-Gliadin peptidase variants. Using the enzyme design framework developed here, we accurately rank the most experimentally active enzyme variants, suggesting that this approach could provide enrichment of active variants in real-world enzyme design applications. © 2014 Wiley Periodicals, Inc.

Free surface profiles in river flows: Can standard energy-based gradually-varied flow computations be pursued?

NASA Astrophysics Data System (ADS)

Cantero, Francisco; Castro-Orgaz, Oscar; Garcia-Marín, Amanda; Ayuso, José Luis; Dey, Subhasish

2015-10-01

Is the energy equation for gradually-varied flow the best approximation for the free surface profile computations in river flows? Determination of flood inundation in rivers and natural waterways is based on the hydraulic computation of flow profiles. This is usually done using energy-based gradually-varied flow models, like HEC-RAS, that adopts a vertical division method for discharge prediction in compound channel sections. However, this discharge prediction method is not so accurate in the context of advancements over the last three decades. This paper firstly presents a study of the impact of discharge prediction on the gradually-varied flow computations by comparing thirteen different methods for compound channels, where both energy and momentum equations are applied. The discharge, velocity distribution coefficients, specific energy, momentum and flow profiles are determined. After the study of gradually-varied flow predictions, a new theory is developed to produce higher-order energy and momentum equations for rapidly-varied flow in compound channels. These generalized equations enable to describe the flow profiles with more generality than the gradually-varied flow computations. As an outcome, results of gradually-varied flow provide realistic conclusions for computations of flow in compound channels, showing that momentum-based models are in general more accurate; whereas the new theory developed for rapidly-varied flow opens a new research direction, so far not investigated in flows through compound channels.

Discrete Element Method Simulations of the Inter-Particle Contact Parameters for the Mono-Sized Iron Ore Particles

PubMed Central

Li, Tongqing; Peng, Yuxing; Zhu, Zhencai; Zou, Shengyong; Yin, Zixin

2017-01-01

Aiming at predicting what happens in reality inside mills, the contact parameters of iron ore particles for discrete element method (DEM) simulations should be determined accurately. To allow the irregular shape to be accurately determined, the sphere clump method was employed in modelling the particle shape. The inter-particle contact parameters were systematically altered whilst the contact parameters between the particle and wall were arbitrarily assumed, in order to purely assess its impact on the angle of repose for the mono-sized iron ore particles. Results show that varying the restitution coefficient over the range considered does not lead to any obvious difference in the angle of repose, but the angle of repose has strong sensitivity to the rolling/static friction coefficient. The impacts of the rolling/static friction coefficient on the angle of repose are interrelated, and increasing the inter-particle rolling/static friction coefficient can evidently increase the angle of repose. However, the impact of the static friction coefficient is more profound than that of the rolling friction coefficient. Finally, a predictive equation is established and a very close agreement between the predicted and simulated angle of repose is attained. This predictive equation can enormously shorten the inter-particle contact parameters calibration time that can help in the implementation of DEM simulations. PMID:28772880

Efficient and accurate causal inference with hidden confounders from genome-transcriptome variation data

PubMed Central

2017-01-01

Mapping gene expression as a quantitative trait using whole genome-sequencing and transcriptome analysis allows to discover the functional consequences of genetic variation. We developed a novel method and ultra-fast software Findr for higly accurate causal inference between gene expression traits using cis-regulatory DNA variations as causal anchors, which improves current methods by taking into consideration hidden confounders and weak regulations. Findr outperformed existing methods on the DREAM5 Systems Genetics challenge and on the prediction of microRNA and transcription factor targets in human lymphoblastoid cells, while being nearly a million times faster. Findr is publicly available at https://github.com/lingfeiwang/findr. PMID:28821014

The importance and attainment of accurate absolute radiometric calibration

NASA Technical Reports Server (NTRS)

Slater, P. N.

1984-01-01

The importance of accurate absolute radiometric calibration is discussed by reference to the needs of those wishing to validate or use models describing the interaction of electromagnetic radiation with the atmosphere and earth surface features. The in-flight calibration methods used for the Landsat Thematic Mapper (TM) and the Systeme Probatoire d'Observation de la Terre, Haute Resolution visible (SPOT/HRV) systems are described and their limitations discussed. The questionable stability of in-flight absolute calibration methods suggests the use of a radiative transfer program to predict the apparent radiance, at the entrance pupil of the sensor, of a ground site of measured reflectance imaged through a well characterized atmosphere. The uncertainties of such a method are discussed.

Predicting the evolution of spreading on complex networks

PubMed Central

Chen, Duan-Bing; Xiao, Rui; Zeng, An

2014-01-01

Due to the wide applications, spreading processes on complex networks have been intensively studied. However, one of the most fundamental problems has not yet been well addressed: predicting the evolution of spreading based on a given snapshot of the propagation on networks. With this problem solved, one can accelerate or slow down the spreading in advance if the predicted propagation result is narrower or wider than expected. In this paper, we propose an iterative algorithm to estimate the infection probability of the spreading process and then apply it to a mean-field approach to predict the spreading coverage. The validation of the method is performed in both artificial and real networks. The results show that our method is accurate in both infection probability estimation and spreading coverage prediction. PMID:25130862

Predictive local receptive fields based respiratory motion tracking for motion-adaptive radiotherapy.

PubMed

Yubo Wang; Tatinati, Sivanagaraja; Liyu Huang; Kim Jeong Hong; Shafiq, Ghufran; Veluvolu, Kalyana C; Khong, Andy W H

2017-07-01

Extracranial robotic radiotherapy employs external markers and a correlation model to trace the tumor motion caused by the respiration. The real-time tracking of tumor motion however requires a prediction model to compensate the latencies induced by the software (image data acquisition and processing) and hardware (mechanical and kinematic) limitations of the treatment system. A new prediction algorithm based on local receptive fields extreme learning machines (pLRF-ELM) is proposed for respiratory motion prediction. All the existing respiratory motion prediction methods model the non-stationary respiratory motion traces directly to predict the future values. Unlike these existing methods, the pLRF-ELM performs prediction by modeling the higher-level features obtained by mapping the raw respiratory motion into the random feature space of ELM instead of directly modeling the raw respiratory motion. The developed method is evaluated using the dataset acquired from 31 patients for two horizons in-line with the latencies of treatment systems like CyberKnife. Results showed that pLRF-ELM is superior to that of existing prediction methods. Results further highlight that the abstracted higher-level features are suitable to approximate the nonlinear and non-stationary characteristics of respiratory motion for accurate prediction.

Prediction of sweetness and amino acid content in soybean crops from hyperspectral imagery

NASA Astrophysics Data System (ADS)

Monteiro, Sildomar Takahashi; Minekawa, Yohei; Kosugi, Yukio; Akazawa, Tsuneya; Oda, Kunio

Hyperspectral image data provides a powerful tool for non-destructive crop analysis. This paper investigates a hyperspectral image data-processing method to predict the sweetness and amino acid content of soybean crops. Regression models based on artificial neural networks were developed in order to calculate the level of sucrose, glucose, fructose, and nitrogen concentrations, which can be related to the sweetness and amino acid content of vegetables. A performance analysis was conducted comparing regression models obtained using different preprocessing methods, namely, raw reflectance, second derivative, and principal components analysis. This method is demonstrated using high-resolution hyperspectral data of wavelengths ranging from the visible to the near infrared acquired from an experimental field of green vegetable soybeans. The best predictions were achieved using a nonlinear regression model of the second derivative transformed dataset. Glucose could be predicted with greater accuracy, followed by sucrose, fructose and nitrogen. The proposed method provides the possibility to provide relatively accurate maps predicting the chemical content of soybean crop fields.

The vibration discomfort of standing people: evaluation of multi-axis vibration.

PubMed

Thuong, Olivier; Griffin, Michael J

2015-01-01

Few studies have investigated discomfort caused by multi-axis vibration and none has explored methods of predicting the discomfort of standing people from simultaneous fore-and-aft, lateral and vertical vibration of a floor. Using the method of magnitude estimation, 16 subjects estimated their discomfort caused by dual-axis and tri-axial motions (octave-bands centred on either 1 or 4 Hz with various magnitudes in the fore-and-aft, lateral and vertical directions) and the discomfort caused by single-axis motions. The method of predicting discomfort assumed in current standards (square-root of the sums of squares of the three components weighted according to their individual contributions to discomfort) provided reasonable predictions of the discomfort caused by multi-axis vibration. Improved predictions can be obtained for specific stimuli, but no single simple method will provide accurate predictions for all stimuli because the rate of growth of discomfort with increasing magnitude of vibration depends on the frequency and direction of vibration.

Validation of High-Fidelity CFD/CAA Framework for Launch Vehicle Acoustic Environment Simulation against Scale Model Test Data

NASA Technical Reports Server (NTRS)

Liever, Peter A.; West, Jeffrey S.

2016-01-01

A hybrid Computational Fluid Dynamics and Computational Aero-Acoustics (CFD/CAA) modeling framework has been developed for launch vehicle liftoff acoustic environment predictions. The framework couples the existing highly-scalable NASA production CFD code, Loci/CHEM, with a high-order accurate discontinuous Galerkin solver developed in the same production framework, Loci/THRUST, to accurately resolve and propagate acoustic physics across the entire launch environment. Time-accurate, Hybrid RANS/LES CFD modeling is applied for predicting the acoustic generation physics at the plume source, and a high-order accurate unstructured discontinuous Galerkin (DG) method is employed to propagate acoustic waves away from the source across large distances using high-order accurate schemes. The DG solver is capable of solving 2nd, 3rd, and 4th order Euler solutions for non-linear, conservative acoustic field propagation. Initial application testing and validation has been carried out against high resolution acoustic data from the Ares Scale Model Acoustic Test (ASMAT) series to evaluate the capabilities and production readiness of the CFD/CAA system to resolve the observed spectrum of acoustic frequency content. This paper presents results from this validation and outlines efforts to mature and improve the computational simulation framework.

PconsD: ultra rapid, accurate model quality assessment for protein structure prediction.

PubMed

Skwark, Marcin J; Elofsson, Arne

2013-07-15

Clustering methods are often needed for accurately assessing the quality of modeled protein structures. Recent blind evaluation of quality assessment methods in CASP10 showed that there is little difference between many different methods as far as ranking models and selecting best model are concerned. When comparing many models, the computational cost of the model comparison can become significant. Here, we present PconsD, a fast, stream-computing method for distance-driven model quality assessment that runs on consumer hardware. PconsD is at least one order of magnitude faster than other methods of comparable accuracy. The source code for PconsD is freely available at http://d.pcons.net/. Supplementary benchmarking data are also available there. arne@bioinfo.se Supplementary data are available at Bioinformatics online.

Evaluation of the Predictive Validity of Thermography in Identifying Extravasation With Intravenous Chemotherapy Infusions

PubMed Central

Murayama, Ryoko; Tanabe, Hidenori; Oe, Makoto; Motoo, Yoshiharu; Wagatsuma, Takanori; Michibuchi, Michiko; Kinoshita, Sachiko; Sakai, Keiko; Konya, Chizuko; Sugama, Junko; Sanada, Hiromi

2017-01-01

Early detection of extravasation is important, but conventional methods of detection lack objectivity and reliability. This study evaluated the predictive validity of thermography for identifying extravasation during intravenous antineoplastic therapy. Of 257 patients who received chemotherapy through peripheral veins, extravasation was identified in 26. Thermography was performed every 15 to 30 minutes during the infusions. Sensitivity, specificity, positive predictive value, and negative predictive value using thermography were 84.6%, 94.8%, 64.7%, and 98.2%, respectively. This study showed that thermography offers an accurate prediction of extravasation. PMID:29112585

An interpolation method for stream habitat assessments

USGS Publications Warehouse

Sheehan, Kenneth R.; Welsh, Stuart A.

2015-01-01

Interpolation of stream habitat can be very useful for habitat assessment. Using a small number of habitat samples to predict the habitat of larger areas can reduce time and labor costs as long as it provides accurate estimates of habitat. The spatial correlation of stream habitat variables such as substrate and depth improves the accuracy of interpolated data. Several geographical information system interpolation methods (natural neighbor, inverse distance weighted, ordinary kriging, spline, and universal kriging) were used to predict substrate and depth within a 210.7-m2 section of a second-order stream based on 2.5% and 5.0% sampling of the total area. Depth and substrate were recorded for the entire study site and compared with the interpolated values to determine the accuracy of the predictions. In all instances, the 5% interpolations were more accurate for both depth and substrate than the 2.5% interpolations, which achieved accuracies up to 95% and 92%, respectively. Interpolations of depth based on 2.5% sampling attained accuracies of 49–92%, whereas those based on 5% percent sampling attained accuracies of 57–95%. Natural neighbor interpolation was more accurate than that using the inverse distance weighted, ordinary kriging, spline, and universal kriging approaches. Our findings demonstrate the effective use of minimal amounts of small-scale data for the interpolation of habitat over large areas of a stream channel. Use of this method will provide time and cost savings in the assessment of large sections of rivers as well as functional maps to aid the habitat-based management of aquatic species.

Binary recursive partitioning: background, methods, and application to psychology.

PubMed

Merkle, Edgar C; Shaffer, Victoria A

2011-02-01

Binary recursive partitioning (BRP) is a computationally intensive statistical method that can be used in situations where linear models are often used. Instead of imposing many assumptions to arrive at a tractable statistical model, BRP simply seeks to accurately predict a response variable based on values of predictor variables. The method outputs a decision tree depicting the predictor variables that were related to the response variable, along with the nature of the variables' relationships. No significance tests are involved, and the tree's 'goodness' is judged based on its predictive accuracy. In this paper, we describe BRP methods in a detailed manner and illustrate their use in psychological research. We also provide R code for carrying out the methods.

Using electrical impedance to predict catheter-endocardial contact during RF cardiac ablation.

PubMed

Cao, Hong; Tungjitkusolmun, Supan; Choy, Young Bin; Tsai, Jang-Zern; Vorperian, Vicken R; Webster, John G

2002-03-01

During radio-frequency (RF) cardiac catheter ablation, there is little information to estimate the contact between the catheter tip electrode and endocardium because only the metal electrode shows up under fluoroscopy. We present a method that utilizes the electrical impedance between the catheter electrode and the dispersive electrode to predict the catheter tip electrode insertion depth into the endocardium. Since the resistivity of blood differs from the resistivity of the endocardium, the impedance increases as the catheter tip lodges deeper in the endocardium. In vitro measurements yielded the impedance-depth relations at 1, 10, 100, and 500 kHz. We predict the depth by spline curve interpolation using the obtained calibration curve. This impedance method gives reasonably accurate predicted depth. We also evaluated alternative methods, such as impedance difference and impedance ratio.

Prediction techniques for jet-induced effects in hover on STOVL aircraft

NASA Technical Reports Server (NTRS)

Wardwell, Douglas A.; Kuhn, Richard E.

1991-01-01

Prediction techniques for jet induced lift effects during hover are available, relatively easy to use, and produce adequate results for preliminary design work. Although deficiencies of the current method were found, it is still currently the best way to estimate jet induced lift effects short of using computational fluid dynamics. Its use is summarized. The new summarized method, represents the first step toward the use of surface pressure data in an empirical method, as opposed to just balance data in the current method, for calculating jet induced effects. Although the new method is currently limited to flat plate configurations having two circular jets of equal thrust, it has the potential of more accurately predicting jet induced effects including a means for estimating the pitching moment in hover. As this method was developed from a very limited amount of data, broader applications of the method require the inclusion of new data on additional configurations. However, within this small data base, the new method does a better job in predicting jet induced effects in hover than the current method.

Cellular dosimetry of (111)In using monte carlo N-particle computer code: comparison with analytic methods and correlation with in vitro cytotoxicity.

PubMed

Cai, Zhongli; Pignol, Jean-Philippe; Chan, Conrad; Reilly, Raymond M

2010-03-01

Our objective was to compare Monte Carlo N-particle (MCNP) self- and cross-doses from (111)In to the nucleus of breast cancer cells with doses calculated by reported analytic methods (Goddu et al. and Farragi et al.). A further objective was to determine whether the MCNP-predicted surviving fraction (SF) of breast cancer cells exposed in vitro to (111)In-labeled diethylenetriaminepentaacetic acid human epidermal growth factor ((111)In-DTPA-hEGF) could accurately predict the experimentally determined values. MCNP was used to simulate the transport of electrons emitted by (111)In from the cell surface, cytoplasm, or nucleus. The doses to the nucleus per decay (S values) were calculated for single cells, closely packed monolayer cells, or cell clusters. The cell and nucleus dimensions of 6 breast cancer cell lines were measured, and cell line-specific S values were calculated. For self-doses, MCNP S values of nucleus to nucleus agreed very well with those of Goddu et al. (ratio of S values using analytic methods vs. MCNP = 0.962-0.995) and Faraggi et al. (ratio = 1.011-1.024). MCNP S values of cytoplasm and cell surface to nucleus compared fairly well with the reported values (ratio = 0.662-1.534 for Goddu et al.; 0.944-1.129 for Faraggi et al.). For cross doses, the S values to the nucleus were independent of (111)In subcellular distribution but increased with cluster size. S values for monolayer cells were significantly different from those of single cells and cell clusters. The MCNP-predicted SF for monolayer MDA-MB-468, MDA-MB-231, and MCF-7 cells agreed with the experimental data (relative error of 3.1%, -1.0%, and 1.7%). The single-cell and cell cluster models were less accurate in predicting the SF. For MDA-MB-468 cells, relative error was 8.1% using the single-cell model and -54% to -67% using the cell cluster model. Individual cell-line dimensions had large effects on S values and were needed to estimate doses and SF accurately. MCNP simulation compared well with the reported analytic methods in the calculation of subcellular S values for single cells and cell clusters. Application of a monolayer model was most accurate in predicting the SF of breast cancer cells exposed in vitro to (111)In-DTPA-hEGF.

Cellular automata model for use with real freeway data

DOT National Transportation Integrated Search

2002-01-01

The exponential rate of increase in freeway traffic is expanding the need for accurate and : realistic methods to model and predict traffic flow. Traffic modeling and simulation facilitates an : examination of both microscopic and macroscopic views o...

Analysis of methods to estimate spring flows in a karst aquifer

USGS Publications Warehouse

Sepulveda, N.

2009-01-01

Hydraulically and statistically based methods were analyzed to identify the most reliable method to predict spring flows in a karst aquifer. Measured water levels at nearby observation wells, measured spring pool altitudes, and the distance between observation wells and the spring pool were the parameters used to match measured spring flows. Measured spring flows at six Upper Floridan aquifer springs in central Florida were used to assess the reliability of these methods to predict spring flows. Hydraulically based methods involved the application of the Theis, Hantush-Jacob, and Darcy-Weisbach equations, whereas the statistically based methods were the multiple linear regressions and the technology of artificial neural networks (ANNs). Root mean square errors between measured and predicted spring flows using the Darcy-Weisbach method ranged between 5% and 15% of the measured flows, lower than the 7% to 27% range for the Theis or Hantush-Jacob methods. Flows at all springs were estimated to be turbulent based on the Reynolds number derived from the Darcy-Weisbach equation for conduit flow. The multiple linear regression and the Darcy-Weisbach methods had similar spring flow prediction capabilities. The ANNs provided the lowest residuals between measured and predicted spring flows, ranging from 1.6% to 5.3% of the measured flows. The model prediction efficiency criteria also indicated that the ANNs were the most accurate method predicting spring flows in a karst aquifer. ?? 2008 National Ground Water Association.

Analysis of methods to estimate spring flows in a karst aquifer.

PubMed

Sepúlveda, Nicasio

2009-01-01

Hydraulically and statistically based methods were analyzed to identify the most reliable method to predict spring flows in a karst aquifer. Measured water levels at nearby observation wells, measured spring pool altitudes, and the distance between observation wells and the spring pool were the parameters used to match measured spring flows. Measured spring flows at six Upper Floridan aquifer springs in central Florida were used to assess the reliability of these methods to predict spring flows. Hydraulically based methods involved the application of the Theis, Hantush-Jacob, and Darcy-Weisbach equations, whereas the statistically based methods were the multiple linear regressions and the technology of artificial neural networks (ANNs). Root mean square errors between measured and predicted spring flows using the Darcy-Weisbach method ranged between 5% and 15% of the measured flows, lower than the 7% to 27% range for the Theis or Hantush-Jacob methods. Flows at all springs were estimated to be turbulent based on the Reynolds number derived from the Darcy-Weisbach equation for conduit flow. The multiple linear regression and the Darcy-Weisbach methods had similar spring flow prediction capabilities. The ANNs provided the lowest residuals between measured and predicted spring flows, ranging from 1.6% to 5.3% of the measured flows. The model prediction efficiency criteria also indicated that the ANNs were the most accurate method predicting spring flows in a karst aquifer.

Prediction of biomechanical parameters of the proximal femur using statistical appearance models and support vector regression.

PubMed

Fritscher, Karl; Schuler, Benedikt; Link, Thomas; Eckstein, Felix; Suhm, Norbert; Hänni, Markus; Hengg, Clemens; Schubert, Rainer

2008-01-01

Fractures of the proximal femur are one of the principal causes of mortality among elderly persons. Traditional methods for the determination of femoral fracture risk use methods for measuring bone mineral density. However, BMD alone is not sufficient to predict bone failure load for an individual patient and additional parameters have to be determined for this purpose. In this work an approach that uses statistical models of appearance to identify relevant regions and parameters for the prediction of biomechanical properties of the proximal femur will be presented. By using Support Vector Regression the proposed model based approach is capable of predicting two different biomechanical parameters accurately and fully automatically in two different testing scenarios.

SPOCS: software for predicting and visualizing orthology/paralogy relationships among genomes.

PubMed

Curtis, Darren S; Phillips, Aaron R; Callister, Stephen J; Conlan, Sean; McCue, Lee Ann

2013-10-15

At the rate that prokaryotic genomes can now be generated, comparative genomics studies require a flexible method for quickly and accurately predicting orthologs among the rapidly changing set of genomes available. SPOCS implements a graph-based ortholog prediction method to generate a simple tab-delimited table of orthologs and in addition, html files that provide a visualization of the predicted ortholog/paralog relationships to which gene/protein expression metadata may be overlaid. A SPOCS web application is freely available at http://cbb.pnnl.gov/portal/tools/spocs.html. Source code for Linux systems is also freely available under an open source license at http://cbb.pnnl.gov/portal/software/spocs.html; the Boost C++ libraries and BLAST are required.

The prediction of nonlinear dynamic loads on helicopters from flight variables using artificial neural networks

NASA Technical Reports Server (NTRS)

Cook, A. B.; Fuller, C. R.; O'Brien, W. F.; Cabell, R. H.

1992-01-01

A method of indirectly monitoring component loads through common flight variables is proposed which requires an accurate model of the underlying nonlinear relationships. An artificial neural network (ANN) model learns relationships through exposure to a database of flight variable records and corresponding load histories from an instrumented military helicopter undergoing standard maneuvers. The ANN model, utilizing eight standard flight variables as inputs, is trained to predict normalized time-varying mean and oscillatory loads on two critical components over a range of seven maneuvers. Both interpolative and extrapolative capabilities are demonstrated with agreement between predicted and measured loads on the order of 90 percent to 95 percent. This work justifies pursuing the ANN method of predicting loads from flight variables.

A Machine Learning Method for the Prediction of Receptor Activation in the Simulation of Synapses

PubMed Central

Montes, Jesus; Gomez, Elena; Merchán-Pérez, Angel; DeFelipe, Javier; Peña, Jose-Maria

2013-01-01

Chemical synaptic transmission involves the release of a neurotransmitter that diffuses in the extracellular space and interacts with specific receptors located on the postsynaptic membrane. Computer simulation approaches provide fundamental tools for exploring various aspects of the synaptic transmission under different conditions. In particular, Monte Carlo methods can track the stochastic movements of neurotransmitter molecules and their interactions with other discrete molecules, the receptors. However, these methods are computationally expensive, even when used with simplified models, preventing their use in large-scale and multi-scale simulations of complex neuronal systems that may involve large numbers of synaptic connections. We have developed a machine-learning based method that can accurately predict relevant aspects of the behavior of synapses, such as the percentage of open synaptic receptors as a function of time since the release of the neurotransmitter, with considerably lower computational cost compared with the conventional Monte Carlo alternative. The method is designed to learn patterns and general principles from a corpus of previously generated Monte Carlo simulations of synapses covering a wide range of structural and functional characteristics. These patterns are later used as a predictive model of the behavior of synapses under different conditions without the need for additional computationally expensive Monte Carlo simulations. This is performed in five stages: data sampling, fold creation, machine learning, validation and curve fitting. The resulting procedure is accurate, automatic, and it is general enough to predict synapse behavior under experimental conditions that are different to the ones it has been trained on. Since our method efficiently reproduces the results that can be obtained with Monte Carlo simulations at a considerably lower computational cost, it is suitable for the simulation of high numbers of synapses and it is therefore an excellent tool for multi-scale simulations. PMID:23894367

Improved patient size estimates for accurate dose calculations in abdomen computed tomography

NASA Astrophysics Data System (ADS)

Lee, Chang-Lae

2017-07-01

The radiation dose of CT (computed tomography) is generally represented by the CTDI (CT dose index). CTDI, however, does not accurately predict the actual patient doses for different human body sizes because it relies on a cylinder-shaped head (diameter : 16 cm) and body (diameter : 32 cm) phantom. The purpose of this study was to eliminate the drawbacks of the conventional CTDI and to provide more accurate radiation dose information. Projection radiographs were obtained from water cylinder phantoms of various sizes, and the sizes of the water cylinder phantoms were calculated and verified using attenuation profiles. The effective diameter was also calculated using the attenuation of the abdominal projection radiographs of 10 patients. When the results of the attenuation-based method and the geometry-based method shown were compared with the results of the reconstructed-axial-CT-image-based method, the effective diameter of the attenuation-based method was found to be similar to the effective diameter of the reconstructed-axial-CT-image-based method, with a difference of less than 3.8%, but the geometry-based method showed a difference of less than 11.4%. This paper proposes a new method of accurately computing the radiation dose of CT based on the patient sizes. This method computes and provides the exact patient dose before the CT scan, and can therefore be effectively used for imaging and dose control.

The New Performance Calculation Method of Fouled Axial Flow Compressor

PubMed Central

Xu, Hong

2014-01-01

Fouling is the most important performance degradation factor, so it is necessary to accurately predict the effect of fouling on engine performance. In the previous research, it is very difficult to accurately model the fouled axial flow compressor. This paper develops a new performance calculation method of fouled multistage axial flow compressor based on experiment result and operating data. For multistage compressor, the whole compressor is decomposed into two sections. The first section includes the first 50% stages which reflect the fouling level, and the second section includes the last 50% stages which are viewed as the clean stage because of less deposits. In this model, the performance of the first section is obtained by combining scaling law method and linear progression model with traditional stage stacking method; simultaneously ambient conditions and engine configurations are considered. On the other hand, the performance of the second section is calculated by averaged infinitesimal stage method which is based on Reynolds' law of similarity. Finally, the model is successfully applied to predict the 8-stage axial flow compressor and 16-stage LM2500-30 compressor. The change of thermodynamic parameters such as pressure ratio, efficiency with the operating time, and stage number is analyzed in detail. PMID:25197717

Sparse Bayesian Learning for Identifying Imaging Biomarkers in AD Prediction

PubMed Central

Shen, Li; Qi, Yuan; Kim, Sungeun; Nho, Kwangsik; Wan, Jing; Risacher, Shannon L.; Saykin, Andrew J.

2010-01-01

We apply sparse Bayesian learning methods, automatic relevance determination (ARD) and predictive ARD (PARD), to Alzheimer’s disease (AD) classification to make accurate prediction and identify critical imaging markers relevant to AD at the same time. ARD is one of the most successful Bayesian feature selection methods. PARD is a powerful Bayesian feature selection method, and provides sparse models that is easy to interpret. PARD selects the model with the best estimate of the predictive performance instead of choosing the one with the largest marginal model likelihood. Comparative study with support vector machine (SVM) shows that ARD/PARD in general outperform SVM in terms of prediction accuracy. Additional comparison with surface-based general linear model (GLM) analysis shows that regions with strongest signals are identified by both GLM and ARD/PARD. While GLM P-map returns significant regions all over the cortex, ARD/PARD provide a small number of relevant and meaningful imaging markers with predictive power, including both cortical and subcortical measures. PMID:20879451

Comparison of geostatistical interpolation and remote sensing techniques for estimating long-term exposure to ambient PM2.5 concentrations across the continental United States.

PubMed

Lee, Seung-Jae; Serre, Marc L; van Donkelaar, Aaron; Martin, Randall V; Burnett, Richard T; Jerrett, Michael

2012-12-01

A better understanding of the adverse health effects of chronic exposure to fine particulate matter (PM2.5) requires accurate estimates of PM2.5 variation at fine spatial scales. Remote sensing has emerged as an important means of estimating PM2.5 exposures, but relatively few studies have compared remote-sensing estimates to those derived from monitor-based data. We evaluated and compared the predictive capabilities of remote sensing and geostatistical interpolation. We developed a space-time geostatistical kriging model to predict PM2.5 over the continental United States and compared resulting predictions to estimates derived from satellite retrievals. The kriging estimate was more accurate for locations that were about 100 km from a monitoring station, whereas the remote sensing estimate was more accurate for locations that were > 100 km from a monitoring station. Based on this finding, we developed a hybrid map that combines the kriging and satellite-based PM2.5 estimates. We found that for most of the populated areas of the continental United States, geostatistical interpolation produced more accurate estimates than remote sensing. The differences between the estimates resulting from the two methods, however, were relatively small. In areas with extensive monitoring networks, the interpolation may provide more accurate estimates, but in the many areas of the world without such monitoring, remote sensing can provide useful exposure estimates that perform nearly as well.

Accurate Prediction of Protein Contact Maps by Coupling Residual Two-Dimensional Bidirectional Long Short-Term Memory with Convolutional Neural Networks.

PubMed

Hanson, Jack; Paliwal, Kuldip; Litfin, Thomas; Yang, Yuedong; Zhou, Yaoqi

2018-06-19

Accurate prediction of a protein contact map depends greatly on capturing as much contextual information as possible from surrounding residues for a target residue pair. Recently, ultra-deep residual convolutional networks were found to be state-of-the-art in the latest Critical Assessment of Structure Prediction techniques (CASP12, (Schaarschmidt et al., 2018)) for protein contact map prediction by attempting to provide a protein-wide context at each residue pair. Recurrent neural networks have seen great success in recent protein residue classification problems due to their ability to propagate information through long protein sequences, especially Long Short-Term Memory (LSTM) cells. Here we propose a novel protein contact map prediction method by stacking residual convolutional networks with two-dimensional residual bidirectional recurrent LSTM networks, and using both one-dimensional sequence-based and two-dimensional evolutionary coupling-based information. We show that the proposed method achieves a robust performance over validation and independent test sets with the Area Under the receiver operating characteristic Curve (AUC)>0.95 in all tests. When compared to several state-of-the-art methods for independent testing of 228 proteins, the method yields an AUC value of 0.958, whereas the next-best method obtains an AUC of 0.909. More importantly, the improvement is over contacts at all sequence-position separations. Specifically, a 8.95%, 5.65% and 2.84% increase in precision were observed for the top L∕10 predictions over the next best for short, medium and long-range contacts, respectively. This confirms the usefulness of ResNets to congregate the short-range relations and 2D-BRLSTM to propagate the long-range dependencies throughout the entire protein contact map 'image'. SPOT-Contact server url: http://sparks-lab.org/jack/server/SPOT-Contact/. Supplementary data is available at Bioinformatics online.

Validity of Predicting Left Ventricular End Systolic Pressure Changes Following An Acute Bout of Exercise

PubMed Central

Kappus, Rebecca M.; Ranadive, Sushant M.; Yan, Huimin; Lane, Abbi D.; Cook, Marc D.; Hall, Grenita; Harvey, I. Shevon; Wilund, Kenneth R.; Woods, Jeffrey A.; Fernhall, Bo

2012-01-01

Objective Left ventricular end systolic pressure (LV ESP) is important in assessing left ventricular performance. LV ESP is usually derived from prediction equations. It is unknown whether these equations are accurate at rest or following exercise in a young, healthy population. Design We compared measured LV ESP versus LV ESP values from the prediction equations at rest, 15 minutes and 30 minutes following peak aerobic exercise in 60 participants. Methods LV ESP was obtained by applanation tonometry at rest, 15 minutes post and 30 minutes post peak cycle exercise. Results Measured LV ESP was significantly lower (p<0.05) at all time points in comparison to the two calculated values. Measured LV ESP decreased significantly from rest at both the post15 and post30 time points (p<0.05) and changed differently in comparison to the calculated values (significant interaction; p<0.05). The two LV ESP equations were also significantly different from each other (p<0.05) and changed differently over time (significant interaction; p<0.05). Conclusions These data indicate that the two prediction equations commonly used did not accurately predict either resting or post exercise LV ESP in a young, healthy population. Thus, LV ESP needs to be individually determined in young healthy participants. Non-invasive measurement through applanation tonometry appears to allow for a more accurate determination of LV ESP. PMID:22721862

Quokka: a comprehensive tool for rapid and accurate prediction of kinase family-specific phosphorylation sites in the human proteome.

PubMed

Li, Fuyi; Li, Chen; Marquez-Lago, Tatiana T; Leier, André; Akutsu, Tatsuya; Purcell, Anthony W; Smith, A Ian; Lithgow, Trevor; Daly, Roger J; Song, Jiangning; Chou, Kuo-Chen

2018-06-27

Kinase-regulated phosphorylation is a ubiquitous type of post-translational modification (PTM) in both eukaryotic and prokaryotic cells. Phosphorylation plays fundamental roles in many signalling pathways and biological processes, such as protein degradation and protein-protein interactions. Experimental studies have revealed that signalling defects caused by aberrant phosphorylation are highly associated with a variety of human diseases, especially cancers. In light of this, a number of computational methods aiming to accurately predict protein kinase family-specific or kinase-specific phosphorylation sites have been established, thereby facilitating phosphoproteomic data analysis. In this work, we present Quokka, a novel bioinformatics tool that allows users to rapidly and accurately identify human kinase family-regulated phosphorylation sites. Quokka was developed by using a variety of sequence scoring functions combined with an optimized logistic regression algorithm. We evaluated Quokka based on well-prepared up-to-date benchmark and independent test datasets, curated from the Phospho.ELM and UniProt databases, respectively. The independent test demonstrates that Quokka improves the prediction performance compared with state-of-the-art computational tools for phosphorylation prediction. In summary, our tool provides users with high-quality predicted human phosphorylation sites for hypothesis generation and biological validation. The Quokka webserver and datasets are freely available at http://quokka.erc.monash.edu/. Supplementary data are available at Bioinformatics online.

Contemporary Tectonics of China

DTIC Science & Technology

1978-02-01

that it would be of value to the United States to understand seismicity in China because their methods used in predicting large intraplate seismic...ability to discriminate between natural events and nuclear explosions. General Method In order to circumvent the limitations placed on studies of...accurate relative locations. Fault planes maybe determined with this method , thereby removing the ambiguity of the choice of fault plane from a fault plane

Comprehensive Approach to Verification and Validation of CFD Simulations Applied to Backward Facing Step-Application of CFD Uncertainty Analysis

NASA Technical Reports Server (NTRS)

Groves, Curtis E.; LLie, Marcel; Shallhorn, Paul A.

2012-01-01

There are inherent uncertainties and errors associated with using Computational Fluid Dynamics (CFD) to predict the flow field and there is no standard method for evaluating uncertainty in the CFD community. This paper describes an approach to -validate the . uncertainty in using CFD. The method will use the state of the art uncertainty analysis applying different turbulence niodels and draw conclusions on which models provide the least uncertainty and which models most accurately predict the flow of a backward facing step.

Fast and Accurate Prediction of Stratified Steel Temperature During Holding Period of Ladle

NASA Astrophysics Data System (ADS)

Deodhar, Anirudh; Singh, Umesh; Shukla, Rishabh; Gautham, B. P.; Singh, Amarendra K.

2017-04-01

Thermal stratification of liquid steel in a ladle during the holding period and the teeming operation has a direct bearing on the superheat available at the caster and hence on the caster set points such as casting speed and cooling rates. The changes in the caster set points are typically carried out based on temperature measurements at the end of tundish outlet. Thermal prediction models provide advance knowledge of the influence of process and design parameters on the steel temperature at various stages. Therefore, they can be used in making accurate decisions about the caster set points in real time. However, this requires both fast and accurate thermal prediction models. In this work, we develop a surrogate model for the prediction of thermal stratification using data extracted from a set of computational fluid dynamics (CFD) simulations, pre-determined using design of experiments technique. Regression method is used for training the predictor. The model predicts the stratified temperature profile instantaneously, for a given set of process parameters such as initial steel temperature, refractory heat content, slag thickness, and holding time. More than 96 pct of the predicted values are within an error range of ±5 K (±5 °C), when compared against corresponding CFD results. Considering its accuracy and computational efficiency, the model can be extended for thermal control of casting operations. This work also sets a benchmark for developing similar thermal models for downstream processes such as tundish and caster.

Predicting long-term graft survival in adult kidney transplant recipients.

PubMed

Pinsky, Brett W; Lentine, Krista L; Ercole, Patrick R; Salvalaggio, Paolo R; Burroughs, Thomas E; Schnitzler, Mark A

2012-07-01

The ability to accurately predict a population's long-term survival has important implications for quantifying the benefits of transplantation. To identify a model that can accurately predict a kidney transplant population's long-term graft survival, we retrospectively studied the United Network of Organ Sharing data from 13,111 kidney-only transplants completed in 1988- 1989. Nineteen-year death-censored graft survival (DCGS) projections were calculated and compared with the population's actual graft survival. The projection curves were created using a two-part estimation model that (1) fits a Kaplan-Meier survival curve immediately after transplant (Part A) and (2) uses truncated observational data to model a survival function for long-term projection (Part B). Projection curves were examined using varying amounts of time to fit both parts of the model. The accuracy of the projection curve was determined by examining whether predicted survival fell within the 95% confidence interval for the 19-year Kaplan-Meier survival, and the sample size needed to detect the difference in projected versus observed survival in a clinical trial. The 19-year DCGS was 40.7% (39.8-41.6%). Excellent predictability (41.3%) can be achieved when Part A is fit for three years and Part B is projected using two additional years of data. Using less than five total years of data tended to overestimate the population's long-term survival, accurate prediction of long-term DCGS is possible, but requires attention to the quantity data used in the projection method.

Prediction of morbidity and mortality in patients with type 2 diabetes.

PubMed

Wells, Brian J; Roth, Rachel; Nowacki, Amy S; Arrigain, Susana; Yu, Changhong; Rosenkrans, Wayne A; Kattan, Michael W

2013-01-01

Introduction. The objective of this study was to create a tool that accurately predicts the risk of morbidity and mortality in patients with type 2 diabetes according to an oral hypoglycemic agent. Materials and Methods. The model was based on a cohort of 33,067 patients with type 2 diabetes who were prescribed a single oral hypoglycemic agent at the Cleveland Clinic between 1998 and 2006. Competing risk regression models were created for coronary heart disease (CHD), heart failure, and stroke, while a Cox regression model was created for mortality. Propensity scores were used to account for possible treatment bias. A prediction tool was created and internally validated using tenfold cross-validation. The results were compared to a Framingham model and a model based on the United Kingdom Prospective Diabetes Study (UKPDS) for CHD and stroke, respectively. Results and Discussion. Median follow-up for the mortality outcome was 769 days. The numbers of patients experiencing events were as follows: CHD (3062), heart failure (1408), stroke (1451), and mortality (3661). The prediction tools demonstrated the following concordance indices (c-statistics) for the specific outcomes: CHD (0.730), heart failure (0.753), stroke (0.688), and mortality (0.719). The prediction tool was superior to the Framingham model at predicting CHD and was at least as accurate as the UKPDS model at predicting stroke. Conclusions. We created an accurate tool for predicting the risk of stroke, coronary heart disease, heart failure, and death in patients with type 2 diabetes. The calculator is available online at http://rcalc.ccf.org under the heading "Type 2 Diabetes" and entitled, "Predicting 5-Year Morbidity and Mortality." This may be a valuable tool to aid the clinician's choice of an oral hypoglycemic, to better inform patients, and to motivate dialogue between physician and patient.

Application of the Spectral Element Method to Interior Noise Problems

NASA Technical Reports Server (NTRS)

Doyle, James F.

1998-01-01

The primary effort of this research project was focused the development of analytical methods for the accurate prediction of structural acoustic noise and response. Of particular interest was the development of curved frame and shell spectral elements for the efficient computational of structural response and of schemes to match this to the surrounding fluid.

Prediction of global and local model quality in CASP8 using the ModFOLD server.

PubMed

McGuffin, Liam J

2009-01-01

The development of effective methods for predicting the quality of three-dimensional (3D) models is fundamentally important for the success of tertiary structure (TS) prediction strategies. Since CASP7, the Quality Assessment (QA) category has existed to gauge the ability of various model quality assessment programs (MQAPs) at predicting the relative quality of individual 3D models. For the CASP8 experiment, automated predictions were submitted in the QA category using two methods from the ModFOLD server-ModFOLD version 1.1 and ModFOLDclust. ModFOLD version 1.1 is a single-model machine learning based method, which was used for automated predictions of global model quality (QMODE1). ModFOLDclust is a simple clustering based method, which was used for automated predictions of both global and local quality (QMODE2). In addition, manual predictions of model quality were made using ModFOLD version 2.0--an experimental method that combines the scores from ModFOLDclust and ModFOLD v1.1. Predictions from the ModFOLDclust method were the most successful of the three in terms of the global model quality, whilst the ModFOLD v1.1 method was comparable in performance to other single-model based methods. In addition, the ModFOLDclust method performed well at predicting the per-residue, or local, model quality scores. Predictions of the per-residue errors in our own 3D models, selected using the ModFOLD v2.0 method, were also the most accurate compared with those from other methods. All of the MQAPs described are publicly accessible via the ModFOLD server at: http://www.reading.ac.uk/bioinf/ModFOLD/. The methods are also freely available to download from: http://www.reading.ac.uk/bioinf/downloads/. Copyright 2009 Wiley-Liss, Inc.

Ensemble of trees approaches to risk adjustment for evaluating a hospital's performance.

PubMed

Liu, Yang; Traskin, Mikhail; Lorch, Scott A; George, Edward I; Small, Dylan

2015-03-01

A commonly used method for evaluating a hospital's performance on an outcome is to compare the hospital's observed outcome rate to the hospital's expected outcome rate given its patient (case) mix and service. The process of calculating the hospital's expected outcome rate given its patient mix and service is called risk adjustment (Iezzoni 1997). Risk adjustment is critical for accurately evaluating and comparing hospitals' performances since we would not want to unfairly penalize a hospital just because it treats sicker patients. The key to risk adjustment is accurately estimating the probability of an Outcome given patient characteristics. For cases with binary outcomes, the method that is commonly used in risk adjustment is logistic regression. In this paper, we consider ensemble of trees methods as alternatives for risk adjustment, including random forests and Bayesian additive regression trees (BART). Both random forests and BART are modern machine learning methods that have been shown recently to have excellent performance for prediction of outcomes in many settings. We apply these methods to carry out risk adjustment for the performance of neonatal intensive care units (NICU). We show that these ensemble of trees methods outperform logistic regression in predicting mortality among babies treated in NICU, and provide a superior method of risk adjustment compared to logistic regression.

Mathematics as a Conduit for Translational Research in Post-Traumatic Osteoarthritis

PubMed Central

Ayati, Bruce P.; Kapitanov, Georgi I.; Coleman, Mitchell C.; Anderson, Donald D.; Martin, James A.

2016-01-01

Biomathematical models offer a powerful method of clarifying complex temporal interactions and the relationships among multiple variables in a system. We present a coupled in silico biomathematical model of articular cartilage degeneration in response to impact and/or aberrant loading such as would be associated with injury to an articular joint. The model incorporates fundamental biological and mechanical information obtained from explant and small animal studies to predict post-traumatic osteoarthritis (PTOA) progression, with an eye toward eventual application in human patients. In this sense, we refer to the mathematics as a “conduit of translation”. The new in silico framework presented in this paper involves a biomathematical model for the cellular and biochemical response to strains computed using finite element analysis. The model predicts qualitative responses presently, utilizing system parameter values largely taken from the literature. To contribute to accurate predictions, models need to be accurately parameterized with values that are based on solid science. We discuss a parameter identification protocol that will enable us to make increasingly accurate predictions of PTOA progression using additional data from smaller scale explant and small animal assays as they become available. By distilling the data from the explant and animal assays into parameters for biomathematical models, mathematics can translate experimental data to clinically relevant knowledge. PMID:27653021

A Lagrangian Transport Eulerian Reaction Spatial (LATERS) Markov Model for Prediction of Effective Bimolecular Reactive Transport

NASA Astrophysics Data System (ADS)

Sund, Nicole; Porta, Giovanni; Bolster, Diogo; Parashar, Rishi

2017-11-01

Prediction of effective transport for mixing-driven reactive systems at larger scales, requires accurate representation of mixing at small scales, which poses a significant upscaling challenge. Depending on the problem at hand, there can be benefits to using a Lagrangian framework, while in others an Eulerian might have advantages. Here we propose and test a novel hybrid model which attempts to leverage benefits of each. Specifically, our framework provides a Lagrangian closure required for a volume-averaging procedure of the advection diffusion reaction equation. This hybrid model is a LAgrangian Transport Eulerian Reaction Spatial Markov model (LATERS Markov model), which extends previous implementations of the Lagrangian Spatial Markov model and maps concentrations to an Eulerian grid to quantify closure terms required to calculate the volume-averaged reaction terms. The advantage of this approach is that the Spatial Markov model is known to provide accurate predictions of transport, particularly at preasymptotic early times, when assumptions required by traditional volume-averaging closures are least likely to hold; likewise, the Eulerian reaction method is efficient, because it does not require calculation of distances between particles. This manuscript introduces the LATERS Markov model and demonstrates by example its ability to accurately predict bimolecular reactive transport in a simple benchmark 2-D porous medium.

DEVELOPING SITE-SPECIFIC MODELS FOR FORECASTING BACTERIA LEVELS AT COASTAL BEACHES

EPA Science Inventory

The U.S.Beaches Environmental Assessment and Coastal Health Act of 2000 authorizes studies of pathogen indicators in coastal recreation waters that develop appropriate, accurate, expeditious, and cost-effective methods (including predictive models) for quantifying pathogens in co...

Predictive equations for the estimation of body size in seals and sea lions (Carnivora: Pinnipedia)

PubMed Central

Churchill, Morgan; Clementz, Mark T; Kohno, Naoki

2014-01-01

Body size plays an important role in pinniped ecology and life history. However, body size data is often absent for historical, archaeological, and fossil specimens. To estimate the body size of pinnipeds (seals, sea lions, and walruses) for today and the past, we used 14 commonly preserved cranial measurements to develop sets of single variable and multivariate predictive equations for pinniped body mass and total length. Principal components analysis (PCA) was used to test whether separate family specific regressions were more appropriate than single predictive equations for Pinnipedia. The influence of phylogeny was tested with phylogenetic independent contrasts (PIC). The accuracy of these regressions was then assessed using a combination of coefficient of determination, percent prediction error, and standard error of estimation. Three different methods of multivariate analysis were examined: bidirectional stepwise model selection using Akaike information criteria; all-subsets model selection using Bayesian information criteria (BIC); and partial least squares regression. The PCA showed clear discrimination between Otariidae (fur seals and sea lions) and Phocidae (earless seals) for the 14 measurements, indicating the need for family-specific regression equations. The PIC analysis found that phylogeny had a minor influence on relationship between morphological variables and body size. The regressions for total length were more accurate than those for body mass, and equations specific to Otariidae were more accurate than those for Phocidae. Of the three multivariate methods, the all-subsets approach required the fewest number of variables to estimate body size accurately. We then used the single variable predictive equations and the all-subsets approach to estimate the body size of two recently extinct pinniped taxa, the Caribbean monk seal (Monachus tropicalis) and the Japanese sea lion (Zalophus japonicus). Body size estimates using single variable regressions generally under or over-estimated body size; however, the all-subset regression produced body size estimates that were close to historically recorded body length for these two species. This indicates that the all-subset regression equations developed in this study can estimate body size accurately. PMID:24916814

Accurate prediction of RNA-binding protein residues with two discriminative structural descriptors.

PubMed

Sun, Meijian; Wang, Xia; Zou, Chuanxin; He, Zenghui; Liu, Wei; Li, Honglin

2016-06-07

RNA-binding proteins participate in many important biological processes concerning RNA-mediated gene regulation, and several computational methods have been recently developed to predict the protein-RNA interactions of RNA-binding proteins. Newly developed discriminative descriptors will help to improve the prediction accuracy of these prediction methods and provide further meaningful information for researchers. In this work, we designed two structural features (residue electrostatic surface potential and triplet interface propensity) and according to the statistical and structural analysis of protein-RNA complexes, the two features were powerful for identifying RNA-binding protein residues. Using these two features and other excellent structure- and sequence-based features, a random forest classifier was constructed to predict RNA-binding residues. The area under the receiver operating characteristic curve (AUC) of five-fold cross-validation for our method on training set RBP195 was 0.900, and when applied to the test set RBP68, the prediction accuracy (ACC) was 0.868, and the F-score was 0.631. The good prediction performance of our method revealed that the two newly designed descriptors could be discriminative for inferring protein residues interacting with RNAs. To facilitate the use of our method, a web-server called RNAProSite, which implements the proposed method, was constructed and is freely available at http://lilab.ecust.edu.cn/NABind .

Explicit formula of finite difference method to estimate human peripheral tissue temperatures during exposure to severe cold stress.

PubMed

Khanday, M A; Hussain, Fida

2015-02-01

During cold exposure, peripheral tissues undergo vasoconstriction to minimize heat loss to preserve the maintenance of a normal core temperature. However, vasoconstricted tissues exposed to cold temperatures are susceptible to freezing and frostbite-related tissue damage. Therefore, it is imperative to establish a mathematical model for the estimation of tissue necrosis due to cold stress. To this end, an explicit formula of finite difference method has been used to obtain the solution of Pennes' bio-heat equation with appropriate boundary conditions to estimate the temperature profiles of dermal and subdermal layers when exposed to severe cold temperatures. The discrete values of nodal temperature were calculated at the interfaces of skin and subcutaneous tissues with respect to the atmospheric temperatures of 25 °C, 20 °C, 15 °C, 5 °C, -5 °C and -10 °C. The results obtained were used to identify the scenarios under which various degrees of frostbite occur on the surface of skin as well as the dermal and subdermal areas. The explicit formula of finite difference method proposed in this model provides more accurate predictions as compared to other numerical methods. This model of predicting tissue temperatures provides researchers with a more accurate prediction of peripheral tissue temperature and, hence, the susceptibility to frostbite during severe cold exposure. Copyright © 2014 Elsevier Ltd. All rights reserved.

Studies of HZE particle interactions and transport for space radiation protection purposes

NASA Technical Reports Server (NTRS)

Townsend, Lawrence W.; Wilson, John W.; Schimmerling, Walter; Wong, Mervyn

1987-01-01

The main emphasis is on developing general methods for accurately predicting high-energy heavy ion (HZE) particle interactions and transport for use by researchers in mission planning studies, in evaluating astronaut self-shielding factors, and in spacecraft shield design and optimization studies. The two research tasks are: (1) to develop computationally fast and accurate solutions to the Boltzmann (transport) equation; and (2) to develop accurate HZE interaction models, from fundamental physical considerations, for use as inputs into these transport codes. Accurate solutions to the HZE transport problem have been formulated through a combination of analytical and numerical techniques. In addition, theoretical models for the input interaction parameters are under development: stopping powers, nuclear absorption cross sections, and fragmentation parameters.

Spectroscopy of organic semiconductors from first principles

NASA Astrophysics Data System (ADS)

Sharifzadeh, Sahar; Biller, Ariel; Kronik, Leeor; Neaton, Jeffery

2011-03-01

Advances in organic optoelectronic materials rely on an accurate understanding their spectroscopy, motivating the development of predictive theoretical methods that accurately describe the excited states of organic semiconductors. In this work, we use density functional theory and many-body perturbation theory (GW/BSE) to compute the electronic and optical properties of two well-studied organic semiconductors, pentacene and PTCDA. We carefully compare our calculations of the bulk density of states with available photoemission spectra, accounting for the role of finite temperature and surface effects in experiment, and examining the influence of our main approximations -- e.g. the GW starting point and the application of the generalized plasmon-pole model -- on the predicted electronic structure. Moreover, our predictions for the nature of the exciton and its binding energy are discussed and compared against optical absorption data. We acknowledge DOE, NSF, and BASF for financial support and NERSC for computational resources.

Deformation, Failure, and Fatigue Life of SiC/Ti-15-3 Laminates Accurately Predicted by MAC/GMC

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Arnold, Steven M.

2002-01-01

NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) (ref.1) has been extended to enable fully coupled macro-micro deformation, failure, and fatigue life predictions for advanced metal matrix, ceramic matrix, and polymer matrix composites. Because of the multiaxial nature of the code's underlying micromechanics model, GMC--which allows the incorporation of complex local inelastic constitutive models--MAC/GMC finds its most important application in metal matrix composites, like the SiC/Ti-15-3 composite examined here. Furthermore, since GMC predicts the microscale fields within each constituent of the composite material, submodels for local effects such as fiber breakage, interfacial debonding, and matrix fatigue damage can and have been built into MAC/GMC. The present application of MAC/GMC highlights the combination of these features, which has enabled the accurate modeling of the deformation, failure, and life of titanium matrix composites.

Methods of generating synthetic acoustic logs from resistivity logs for gas-hydrate-bearing sediments

USGS Publications Warehouse

Lee, Myung W.

1999-01-01

Methods of predicting acoustic logs from resistivity logs for hydrate-bearing sediments are presented. Modified time average equations derived from the weighted equation provide a means of relating the velocity of the sediment to the resistivity of the sediment. These methods can be used to transform resistivity logs into acoustic logs with or without using the gas hydrate concentration in the pore space. All the parameters except the unconsolidation constants, necessary for the prediction of acoustic log from resistivity log, can be estimated from a cross plot of resistivity versus porosity values. Unconsolidation constants in equations may be assumed without rendering significant errors in the prediction. These methods were applied to the acoustic and resistivity logs acquired at the Mallik 2L-38 gas hydrate research well drilled at the Mackenzie Delta, northern Canada. The results indicate that the proposed method is simple and accurate.

HIV-1 protease cleavage site prediction based on two-stage feature selection method.

PubMed

Niu, Bing; Yuan, Xiao-Cheng; Roeper, Preston; Su, Qiang; Peng, Chun-Rong; Yin, Jing-Yuan; Ding, Juan; Li, HaiPeng; Lu, Wen-Cong

2013-03-01

Knowledge of the mechanism of HIV protease cleavage specificity is critical to the design of specific and effective HIV inhibitors. Searching for an accurate, robust, and rapid method to correctly predict the cleavage sites in proteins is crucial when searching for possible HIV inhibitors. In this article, HIV-1 protease specificity was studied using the correlation-based feature subset (CfsSubset) selection method combined with Genetic Algorithms method. Thirty important biochemical features were found based on a jackknife test from the original data set containing 4,248 features. By using the AdaBoost method with the thirty selected features the prediction model yields an accuracy of 96.7% for the jackknife test and 92.1% for an independent set test, with increased accuracy over the original dataset by 6.7% and 77.4%, respectively. Our feature selection scheme could be a useful technique for finding effective competitive inhibitors of HIV protease.

Beyond Captions: Linking Figures with Abstract Sentences in Biomedical Articles

PubMed Central

Bockhorst, Joseph P.; Conroy, John M.; Agarwal, Shashank; O’Leary, Dianne P.; Yu, Hong

2012-01-01

Although figures in scientific articles have high information content and concisely communicate many key research findings, they are currently under utilized by literature search and retrieval systems. Many systems ignore figures, and those that do not typically only consider caption text. This study describes and evaluates a fully automated approach for associating figures in the body of a biomedical article with sentences in its abstract. We use supervised methods to learn probabilistic language models, hidden Markov models, and conditional random fields for predicting associations between abstract sentences and figures. Three kinds of evidence are used: text in abstract sentences and figures, relative positions of sentences and figures, and the patterns of sentence/figure associations across an article. Each information source is shown to have predictive value, and models that use all kinds of evidence are more accurate than models that do not. Our most accurate method has an -score of 69% on a cross-validation experiment, is competitive with the accuracy of human experts, has significantly better predictive accuracy than state-of-the-art methods and enables users to access figures associated with an abstract sentence with an average of 1.82 fewer mouse clicks. A user evaluation shows that human users find our system beneficial. The system is available at http://FigureItOut.askHERMES.org. PMID:22815711

Multi-fidelity uncertainty quantification in large-scale predictive simulations of turbulent flow

NASA Astrophysics Data System (ADS)

Geraci, Gianluca; Jofre-Cruanyes, Lluis; Iaccarino, Gianluca

2017-11-01

The performance characterization of complex engineering systems often relies on accurate, but computationally intensive numerical simulations. It is also well recognized that in order to obtain a reliable numerical prediction the propagation of uncertainties needs to be included. Therefore, Uncertainty Quantification (UQ) plays a fundamental role in building confidence in predictive science. Despite the great improvement in recent years, even the more advanced UQ algorithms are still limited to fairly simplified applications and only moderate parameter dimensionality. Moreover, in the case of extremely large dimensionality, sampling methods, i.e. Monte Carlo (MC) based approaches, appear to be the only viable alternative. In this talk we describe and compare a family of approaches which aim to accelerate the convergence of standard MC simulations. These methods are based on hierarchies of generalized numerical resolutions (multi-level) or model fidelities (multi-fidelity), and attempt to leverage the correlation between Low- and High-Fidelity (HF) models to obtain a more accurate statistical estimator without introducing additional HF realizations. The performance of these methods are assessed on an irradiated particle laden turbulent flow (PSAAP II solar energy receiver). This investigation was funded by the United States Department of Energy's (DoE) National Nuclear Security Administration (NNSA) under the Predicitive Science Academic Alliance Program (PSAAP) II at Stanford University.

Estimating the state of a geophysical system with sparse observations: time delay methods to achieve accurate initial states for prediction

DOE PAGES

An, Zhe; Rey, Daniel; Ye, Jingxin; ...

2017-01-16

The problem of forecasting the behavior of a complex dynamical system through analysis of observational time-series data becomes difficult when the system expresses chaotic behavior and the measurements are sparse, in both space and/or time. Despite the fact that this situation is quite typical across many fields, including numerical weather prediction, the issue of whether the available observations are "sufficient" for generating successful forecasts is still not well understood. An analysis by Whartenby et al. (2013) found that in the context of the nonlinear shallow water equations on a β plane, standard nudging techniques require observing approximately 70 % of themore » full set of state variables. Here we examine the same system using a method introduced by Rey et al. (2014a), which generalizes standard nudging methods to utilize time delayed measurements. Here, we show that in certain circumstances, it provides a sizable reduction in the number of observations required to construct accurate estimates and high-quality predictions. In particular, we find that this estimate of 70 % can be reduced to about 33 % using time delays, and even further if Lagrangian drifter locations are also used as measurements.« less

Estimating the state of a geophysical system with sparse observations: time delay methods to achieve accurate initial states for prediction

DOE Office of Scientific and Technical Information (OSTI.GOV)

An, Zhe; Rey, Daniel; Ye, Jingxin

The problem of forecasting the behavior of a complex dynamical system through analysis of observational time-series data becomes difficult when the system expresses chaotic behavior and the measurements are sparse, in both space and/or time. Despite the fact that this situation is quite typical across many fields, including numerical weather prediction, the issue of whether the available observations are "sufficient" for generating successful forecasts is still not well understood. An analysis by Whartenby et al. (2013) found that in the context of the nonlinear shallow water equations on a β plane, standard nudging techniques require observing approximately 70 % of themore » full set of state variables. Here we examine the same system using a method introduced by Rey et al. (2014a), which generalizes standard nudging methods to utilize time delayed measurements. Here, we show that in certain circumstances, it provides a sizable reduction in the number of observations required to construct accurate estimates and high-quality predictions. In particular, we find that this estimate of 70 % can be reduced to about 33 % using time delays, and even further if Lagrangian drifter locations are also used as measurements.« less

Testing the accuracy of correlations for multicomponent mass transport of adsorbed gases in metal-organic frameworks: diffusion of H2/CH4 mixtures in CuBTC.

PubMed

Keskin, Seda; Liu, Jinchen; Johnson, J Karl; Sholl, David S

2008-08-05

Mass transport of chemical mixtures in nanoporous materials is important in applications such as membrane separations, but measuring diffusion of mixtures experimentally is challenging. Methods that can predict multicomponent diffusion coefficients from single-component data can be extremely useful if these methods are known to be accurate. We present the first test of a method of this kind for molecules adsorbed in a metal-organic framework (MOF). Specifically, we examine the method proposed by Skoulidas, Sholl, and Krishna (SSK) ( Langmuir, 2003, 19, 7977) by comparing predictions made with this method to molecular simulations of mixture transport of H 2/CH 4 mixtures in CuBTC. These calculations provide the first direct information on mixture transport of any species in a MOF. The predictions of the SSK approach are in good agreement with our direct simulations of binary diffusion, suggesting that this approach may be a powerful one for examining multicomponent diffusion in MOFs. We also use our molecular simulation data to test the ideal adsorbed solution theory method for predicting binary adsorption isotherms and a method for predicting mixture self-diffusion coefficients.

Species and temperature predictions in a semi-industrial MILD furnace using a non-adiabatic conditional source-term estimation formulation

NASA Astrophysics Data System (ADS)

Labahn, Jeffrey William; Devaud, Cecile

2017-05-01

A Reynolds-Averaged Navier-Stokes (RANS) simulation of the semi-industrial International Flame Research Foundation (IFRF) furnace is performed using a non-adiabatic Conditional Source-term Estimation (CSE) formulation. This represents the first time that a CSE formulation, which accounts for the effect of radiation on the conditional reaction rates, has been applied to a large scale semi-industrial furnace. The objective of the current study is to assess the capabilities of CSE to accurately reproduce the velocity field, temperature, species concentration and nitrogen oxides (NOx) emission for the IFRF furnace. The flow field is solved using the standard k-ε turbulence model and detailed chemistry is included. NOx emissions are calculated using two different methods. Predicted velocity profiles are in good agreement with the experimental data. The predicted peak temperature occurs closer to the centreline, as compared to the experimental observations, suggesting that the mixing between the fuel jet and vitiated air jet may be overestimated. Good agreement between the species concentrations, including NOx, and the experimental data is observed near the burner exit. Farther downstream, the centreline oxygen concentration is found to be underpredicted. Predicted NOx concentrations are in good agreement with experimental data when calculated using the method of Peters and Weber. The current study indicates that RANS-CSE can accurately predict the main characteristics seen in a semi-industrial IFRF furnace.

Combining transcription factor binding affinities with open-chromatin data for accurate gene expression prediction

PubMed Central

Schmidt, Florian; Gasparoni, Nina; Gasparoni, Gilles; Gianmoena, Kathrin; Cadenas, Cristina; Polansky, Julia K.; Ebert, Peter; Nordström, Karl; Barann, Matthias; Sinha, Anupam; Fröhler, Sebastian; Xiong, Jieyi; Dehghani Amirabad, Azim; Behjati Ardakani, Fatemeh; Hutter, Barbara; Zipprich, Gideon; Felder, Bärbel; Eils, Jürgen; Brors, Benedikt; Chen, Wei; Hengstler, Jan G.; Hamann, Alf; Lengauer, Thomas; Rosenstiel, Philip; Walter, Jörn; Schulz, Marcel H.

2017-01-01

The binding and contribution of transcription factors (TF) to cell specific gene expression is often deduced from open-chromatin measurements to avoid costly TF ChIP-seq assays. Thus, it is important to develop computational methods for accurate TF binding prediction in open-chromatin regions (OCRs). Here, we report a novel segmentation-based method, TEPIC, to predict TF binding by combining sets of OCRs with position weight matrices. TEPIC can be applied to various open-chromatin data, e.g. DNaseI-seq and NOMe-seq. Additionally, Histone-Marks (HMs) can be used to identify candidate TF binding sites. TEPIC computes TF affinities and uses open-chromatin/HM signal intensity as quantitative measures of TF binding strength. Using machine learning, we find low affinity binding sites to improve our ability to explain gene expression variability compared to the standard presence/absence classification of binding sites. Further, we show that both footprints and peaks capture essential TF binding events and lead to a good prediction performance. In our application, gene-based scores computed by TEPIC with one open-chromatin assay nearly reach the quality of several TF ChIP-seq data sets. Finally, these scores correctly predict known transcriptional regulators as illustrated by the application to novel DNaseI-seq and NOMe-seq data for primary human hepatocytes and CD4+ T-cells, respectively. PMID:27899623

Predicting intensity ranks of peptide fragment ions.

PubMed

Frank, Ari M

2009-05-01

Accurate modeling of peptide fragmentation is necessary for the development of robust scoring functions for peptide-spectrum matches, which are the cornerstone of MS/MS-based identification algorithms. Unfortunately, peptide fragmentation is a complex process that can involve several competing chemical pathways, which makes it difficult to develop generative probabilistic models that describe it accurately. However, the vast amounts of MS/MS data being generated now make it possible to use data-driven machine learning methods to develop discriminative ranking-based models that predict the intensity ranks of a peptide's fragment ions. We use simple sequence-based features that get combined by a boosting algorithm into models that make peak rank predictions with high accuracy. In an accompanying manuscript, we demonstrate how these prediction models are used to significantly improve the performance of peptide identification algorithms. The models can also be useful in the design of optimal multiple reaction monitoring (MRM) transitions, in cases where there is insufficient experimental data to guide the peak selection process. The prediction algorithm can also be run independently through PepNovo+, which is available for download from http://bix.ucsd.edu/Software/PepNovo.html.

Predicting Intensity Ranks of Peptide Fragment Ions

PubMed Central

Frank, Ari M.

2009-01-01

Accurate modeling of peptide fragmentation is necessary for the development of robust scoring functions for peptide-spectrum matches, which are the cornerstone of MS/MS-based identification algorithms. Unfortunately, peptide fragmentation is a complex process that can involve several competing chemical pathways, which makes it difficult to develop generative probabilistic models that describe it accurately. However, the vast amounts of MS/MS data being generated now make it possible to use data-driven machine learning methods to develop discriminative ranking-based models that predict the intensity ranks of a peptide's fragment ions. We use simple sequence-based features that get combined by a boosting algorithm in to models that make peak rank predictions with high accuracy. In an accompanying manuscript, we demonstrate how these prediction models are used to significantly improve the performance of peptide identification algorithms. The models can also be useful in the design of optimal MRM transitions, in cases where there is insufficient experimental data to guide the peak selection process. The prediction algorithm can also be run independently through PepNovo+, which is available for download from http://bix.ucsd.edu/Software/PepNovo.html. PMID:19256476

A research program for improving heat transfer prediction for the laminar to turbulent transition region of turbine vanes/blades

NASA Technical Reports Server (NTRS)

Simon, Frederick F.

1993-01-01

A program sponsored by NASA for the investigation of the heat transfer in the transition region of turbine vanes and blades with the objective of improving the capability for predicting heat transfer is described. The accurate prediction of gas-side heat transfer is important to the determination of turbine longevity, engine performance, and developmental costs. The need for accurate predictions will become greater as the operating temperatures and stage loading levels of advanced turbine engines increase. The present methods for predicting transition shear stress and heat transfer on turbine blades are based on incomplete knowledge and are largely empirical. To meet the objective of the NASA program, a team approach consisting of researchers from government, universities, a research institute, and a small business is presented. The research is divided into the areas of experiments, direct numerical simulations (DNS), and turbulence modeling. A summary of the results to date is given for the above research areas in a high-disturbance environment (bypass transition) with a discussion of the model development necessary for use in numerical codes.

Daniell method for power spectral density estimation in atomic force microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Labuda, Aleksander

An alternative method for power spectral density (PSD) estimation—the Daniell method—is revisited and compared to the most prevalent method used in the field of atomic force microscopy for quantifying cantilever thermal motion—the Bartlett method. Both methods are shown to underestimate the Q factor of a simple harmonic oscillator (SHO) by a predictable, and therefore correctable, amount in the absence of spurious deterministic noise sources. However, the Bartlett method is much more prone to spectral leakage which can obscure the thermal spectrum in the presence of deterministic noise. By the significant reduction in spectral leakage, the Daniell method leads to amore » more accurate representation of the true PSD and enables clear identification and rejection of deterministic noise peaks. This benefit is especially valuable for the development of automated PSD fitting algorithms for robust and accurate estimation of SHO parameters from a thermal spectrum.« less

Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and the Bethe-Salpeter equation.

PubMed

Ziaei, Vafa; Bredow, Thomas

2018-05-31

An accurate theoretical prediction of ionization potential (IP) and electron affinity (EA) is key in understanding complex photochemical processes in aqueous environments. There have been numerous efforts in literature to accurately predict IP and EA of liquid water, however with often conflicting results depending on the level of theory and the underlying water structures. In a recent study based on hybrid-non-self-consistent many-body perturbation theory (MBPT) Gaiduk et al (2018 Nat. Commun. 9 247) predicted an IP of 10.2 eV and EA of 0.2 eV, resulting in an electronic band gap (i.e. electronic gap (IP-EA) as measured by photoelectron spectroscopy) of about 10 eV, redefining the widely cited experimental gap of 8.7 eV in literature. In the present work, we show that GW self-consistency and an implicit vertex correction in MBPT considerably affect recently reported EA values by Gaiduk et al (2018 Nat. Commun. 9 247) by about 1 eV. Furthermore, the choice of pseudo-potential is critical for an accurate determination of the absolute band positions. Consequently, the self-consistent GW approach with an implicit vertex correction based on projector augmented wave (PAW) method on top of quantum water structures predicts an IP of 10.2, an EA of 1.1, a fundamental gap of 9.1 eV and an exciton binding (Eb) energy of 0.9 eV for the first absorption band of liquid water via the Bethe-Salpeter equation (BSE). Only within such a self-consistent approach a simultanously accurate prediction of IP, EA, Eg, Eb is possible.

Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and the Bethe–Salpeter equation

NASA Astrophysics Data System (ADS)

Ziaei, Vafa; Bredow, Thomas

2018-05-01

An accurate theoretical prediction of ionization potential (IP) and electron affinity (EA) is key in understanding complex photochemical processes in aqueous environments. There have been numerous efforts in literature to accurately predict IP and EA of liquid water, however with often conflicting results depending on the level of theory and the underlying water structures. In a recent study based on hybrid-non-self-consistent many-body perturbation theory (MBPT) Gaiduk et al (2018 Nat. Commun. 9 247) predicted an IP of 10.2 eV and EA of 0.2 eV, resulting in an electronic band gap (i.e. electronic gap (IP-EA) as measured by photoelectron spectroscopy) of about 10 eV, redefining the widely cited experimental gap of 8.7 eV in literature. In the present work, we show that GW self-consistency and an implicit vertex correction in MBPT considerably affect recently reported EA values by Gaiduk et al (2018 Nat. Commun. 9 247) by about 1 eV. Furthermore, the choice of pseudo-potential is critical for an accurate determination of the absolute band positions. Consequently, the self-consistent GW approach with an implicit vertex correction based on projector augmented wave (PAW) method on top of quantum water structures predicts an IP of 10.2, an EA of 1.1, a fundamental gap of 9.1 eV and an exciton binding (Eb) energy of 0.9 eV for the first absorption band of liquid water via the Bethe–Salpeter equation (BSE). Only within such a self-consistent approach a simultanously accurate prediction of IP, EA, Eg, Eb is possible.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Middleton, Sarah A.; Illuminati, Joseph; Kim, Junhyong

Recognition of protein structural fold is the starting point for many structure prediction tools and protein function inference. Fold prediction is computationally demanding and recognizing novel folds is difficult such that the majority of proteins have not been annotated for fold classification. Here we describe a new machine learning approach using a novel feature space that can be used for accurate recognition of all 1,221 currently known folds and inference of unknown novel folds. We show that our method achieves better than 94% accuracy even when many folds have only one training example. We demonstrate the utility of this methodmore » by predicting the folds of 34,330 human protein domains and showing that these predictions can yield useful insights into potential biological function, such as prediction of RNA-binding ability. Finally, our method can be applied to de novo fold prediction of entire proteomes and identify candidate novel fold families.« less

The Use of Artificial Neural Network for Prediction of Dissolution Kinetics

PubMed Central

Elçiçek, H.; Akdoğan, E.; Karagöz, S.

2014-01-01

Colemanite is a preferred boron mineral in industry, such as boric acid production, fabrication of heat resistant glass, and cleaning agents. Dissolution of the mineral is one of the most important processes for these industries. In this study, dissolution of colemanite was examined in water saturated with carbon dioxide solutions. Also, prediction of dissolution rate was determined using artificial neural networks (ANNs) which are based on the multilayered perceptron. Reaction temperature, total pressure, stirring speed, solid/liquid ratio, particle size, and reaction time were selected as input parameters to predict the dissolution rate. Experimental dataset was used to train multilayer perceptron (MLP) networks to allow for prediction of dissolution kinetics. Developing ANNs has provided highly accurate predictions in comparison with an obtained mathematical model used through regression method. We conclude that ANNs may be a preferred alternative approach instead of conventional statistical methods for prediction of boron minerals. PMID:25028674

An Alternative Procedure for Estimating Unit Learning Curves,

DTIC Science & Technology

1985-09-01

the model accurately describes the real-life situation, i.e., when the model is properly applied to the data, it can be a powerful tool for...predicting unit production costs. There are, however, some unique estimation problems inherent in the model . The usual method of generating predicted unit...production costs attempts to extend properties of least squares estimators to non- linear functions of these estimators. The result is biased estimates of

Prediction of shear critical behavior of high-strength reinforced concrete columns using finite element methods

NASA Astrophysics Data System (ADS)

Alrasyid, Harun; Safi, Fahrudin; Iranata, Data; Chen-Ou, Yu

2017-11-01

This research shows the prediction of shear behavior of High-Strength Reinforced Concrete Columns using Finite-Element Method. The experimental data of nine half scale high-strength reinforced concrete were selected. These columns using specified concrete compressive strength of 70 MPa, specified yield strength of longitudinal and transverse reinforcement of 685 and 785 MPa, respectively. The VecTor2 finite element software was used to simulate the shear critical behavior of these columns. The combination axial compression load and monotonic loading were applied at this prediction. It is demonstrated that VecTor2 finite element software provides accurate prediction of load-deflection up to peak at applied load, but provide similar behavior at post peak load. The shear strength prediction provide by VecTor 2 are slightly conservative compare to test result.

VisitSense: Sensing Place Visit Patterns from Ambient Radio on Smartphones for Targeted Mobile Ads in Shopping Malls.

PubMed

Kim, Byoungjip; Kang, Seungwoo; Ha, Jin-Young; Song, Junehwa

2015-07-16

In this paper, we introduce a novel smartphone framework called VisitSense that automatically detects and predicts a smartphone user's place visits from ambient radio to enable behavioral targeting for mobile ads in large shopping malls. VisitSense enables mobile app developers to adopt visit-pattern-aware mobile advertising for shopping mall visitors in their apps. It also benefits mobile users by allowing them to receive highly relevant mobile ads that are aware of their place visit patterns in shopping malls. To achieve the goal, VisitSense employs accurate visit detection and prediction methods. For accurate visit detection, we develop a change-based detection method to take into consideration the stability change of ambient radio and the mobility change of users. It performs well in large shopping malls where ambient radio is quite noisy and causes existing algorithms to easily fail. In addition, we proposed a causality-based visit prediction model to capture the causality in the sequential visit patterns for effective prediction. We have developed a VisitSense prototype system, and a visit-pattern-aware mobile advertising application that is based on it. Furthermore, we deploy the system in the COEX Mall, one of the largest shopping malls in Korea, and conduct diverse experiments to show the effectiveness of VisitSense.

Robust diagnosis of non-Hodgkin lymphoma phenotypes validated on gene expression data from different laboratories.

PubMed

Bhanot, Gyan; Alexe, Gabriela; Levine, Arnold J; Stolovitzky, Gustavo

2005-01-01

A major challenge in cancer diagnosis from microarray data is the need for robust, accurate, classification models which are independent of the analysis techniques used and can combine data from different laboratories. We propose such a classification scheme originally developed for phenotype identification from mass spectrometry data. The method uses a robust multivariate gene selection procedure and combines the results of several machine learning tools trained on raw and pattern data to produce an accurate meta-classifier. We illustrate and validate our method by applying it to gene expression datasets: the oligonucleotide HuGeneFL microarray dataset of Shipp et al. (www.genome.wi.mit.du/MPR/lymphoma) and the Hu95Av2 Affymetrix dataset (DallaFavera's laboratory, Columbia University). Our pattern-based meta-classification technique achieves higher predictive accuracies than each of the individual classifiers , is robust against data perturbations and provides subsets of related predictive genes. Our techniques predict that combinations of some genes in the p53 pathway are highly predictive of phenotype. In particular, we find that in 80% of DLBCL cases the mRNA level of at least one of the three genes p53, PLK1 and CDK2 is elevated, while in 80% of FL cases, the mRNA level of at most one of them is elevated.

Microbial genomic island discovery, visualization and analysis.

PubMed

Bertelli, Claire; Tilley, Keith E; Brinkman, Fiona S L

2018-06-03

Horizontal gene transfer (also called lateral gene transfer) is a major mechanism for microbial genome evolution, enabling rapid adaptation and survival in specific niches. Genomic islands (GIs), commonly defined as clusters of bacterial or archaeal genes of probable horizontal origin, are of particular medical, environmental and/or industrial interest, as they disproportionately encode virulence factors and some antimicrobial resistance genes and may harbor entire metabolic pathways that confer a specific adaptation (solvent resistance, symbiosis properties, etc). As large-scale analyses of microbial genomes increases, such as for genomic epidemiology investigations of infectious disease outbreaks in public health, there is increased appreciation of the need to accurately predict and track GIs. Over the past decade, numerous computational tools have been developed to tackle the challenges inherent in accurate GI prediction. We review here the main types of GI prediction methods and discuss their advantages and limitations for a routine analysis of microbial genomes in this era of rapid whole-genome sequencing. An assessment is provided of 20 GI prediction software methods that use sequence-composition bias to identify the GIs, using a reference GI data set from 104 genomes obtained using an independent comparative genomics approach. Finally, we present guidelines to assist researchers in effectively identifying these key genomic regions.

Accurately predicting the structure, density, and hydrostatic compression of crystalline β-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane based on its wave-function-based potential

NASA Astrophysics Data System (ADS)

Song, H.-J.; Huang, F.

2011-09-01

A wave-function-based intermolecular potential of the β phase 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) molecule has been constructed from first principles using the Williams-Stone-Misquitta method and the symmetry-adapted perturbation theory. Using the potential and its derivatives, we have accurately predicted not only the structure and lattice energy of the crystalline β-HMX at 0 K, but also its densities at temperatures of 0-403 K within an accuracy of 1% of density. The calculated densities at pressures within 0-6 GPa excellently agree with the results from the experiments on hydrostatic compression.

Combining dynamic and ECG-gated ⁸²Rb-PET for practical implementation in the clinic.

PubMed

Sayre, George A; Bacharach, Stephen L; Dae, Michael W; Seo, Youngho

2012-01-01

For many cardiac clinics, list-mode PET is impractical. Therefore, separate dynamic and ECG-gated acquisitions are needed to detect harmful stenoses, indicate affected coronary arteries, and estimate stenosis severity. However, physicians usually order gated studies only because of dose, time, and cost limitations. These gated studies are limited to detection. In an effort to remove these limitations, we developed a novel curve-fitting algorithm [incomplete data (ICD)] to accurately calculate coronary flow reserve (CFR) from a combined dynamic-ECG protocol of a length equal to a typical gated scan. We selected several retrospective dynamic studies to simulate shortened dynamic acquisitions of the combined protocol and compared (a) the accuracy of ICD and a nominal method in extrapolating the complete functional form of arterial input functions (AIFs); and (b) the accuracy of ICD and ICD-AP (ICD with a-posteriori knowledge of complete-data AIFs) in predicting CFRs. According to the Akaike information criterion, AIFs predicted by ICD were more accurate than those predicted by the nominal method in 11 out of 12 studies. CFRs predicted by ICD and ICD-AP were similar to complete-data predictions (PICD=0.94 and PICD-AP=0.91) and had similar average errors (eICD=2.82% and eICD-AP=2.79%). According to a nuclear cardiologist and an expert analyst of PET data, both ICD and ICD-AP predicted CFR values with sufficient accuracy for the clinic. Therefore, by using our method, physicians in cardiac clinics would have access to the necessary amount of information to differentiate between single-vessel and triple-vessel disease for treatment decision making.

MiRduplexSVM: A High-Performing MiRNA-Duplex Prediction and Evaluation Methodology

PubMed Central

Karathanasis, Nestoras; Tsamardinos, Ioannis; Poirazi, Panayiota

2015-01-01

We address the problem of predicting the position of a miRNA duplex on a microRNA hairpin via the development and application of a novel SVM-based methodology. Our method combines a unique problem representation and an unbiased optimization protocol to learn from mirBase19.0 an accurate predictive model, termed MiRduplexSVM. This is the first model that provides precise information about all four ends of the miRNA duplex. We show that (a) our method outperforms four state-of-the-art tools, namely MaturePred, MiRPara, MatureBayes, MiRdup as well as a Simple Geometric Locator when applied on the same training datasets employed for each tool and evaluated on a common blind test set. (b) In all comparisons, MiRduplexSVM shows superior performance, achieving up to a 60% increase in prediction accuracy for mammalian hairpins and can generalize very well on plant hairpins, without any special optimization. (c) The tool has a number of important applications such as the ability to accurately predict the miRNA or the miRNA*, given the opposite strand of a duplex. Its performance on this task is superior to the 2nts overhang rule commonly used in computational studies and similar to that of a comparative genomic approach, without the need for prior knowledge or the complexity of performing multiple alignments. Finally, it is able to evaluate novel, potential miRNAs found either computationally or experimentally. In relation with recent confidence evaluation methods used in miRBase, MiRduplexSVM was successful in identifying high confidence potential miRNAs. PMID:25961860

Synthesized airfoil data method for prediction of dynamic stall and unsteady airloads

NASA Technical Reports Server (NTRS)

Gangwani, S. T.

1983-01-01

A detailed analysis of dynamic stall experiments has led to a set of relatively compact analytical expressions, called synthesized unsteady airfoil data, which accurately describe in the time-domain the unsteady aerodynamic characteristics of stalled airfoils. An analytical research program was conducted to expand and improve this synthesized unsteady airfoil data method using additional available sets of unsteady airfoil data. The primary objectives were to reduce these data to synthesized form for use in rotor airload prediction analyses and to generalize the results. Unsteady drag data were synthesized which provided the basis for successful expansion of the formulation to include computation of the unsteady pressure drag of airfoils and rotor blades. Also, an improved prediction model for airfoil flow reattachment was incorporated in the method. Application of this improved unsteady aerodynamics model has resulted in an improved correlation between analytic predictions and measured full scale helicopter blade loads and stress data.

A biomechanical approach for in vivo lung tumor motion prediction during external beam radiation therapy

NASA Astrophysics Data System (ADS)

Karami, Elham; Gaede, Stewart; Lee, Ting-Yim; Samani, Abbas

2015-03-01

Lung Cancer is the leading cause of cancer death in both men and women. Among various treatment methods currently being used in the clinic, External Beam Radiation Therapy (EBRT) is used widely not only as the primary treatment method, but also in combination with chemotherapy and surgery. However, this method may lack desirable dosimetric accuracy because of respiration induced tumor motion. Recently, biomechanical modeling of the respiratory system has become a popular approach for tumor motion prediction and compensation. This approach requires reasonably accurate data pertaining to thoracic pressure variation, diaphragm position and biomechanical properties of the lung tissue in order to predict the lung tissue deformation and tumor motion. In this paper, we present preliminary results of an in vivo study obtained from a Finite Element Model (FEM) of the lung developed to predict tumor motion during respiration.

Cox-nnet: An artificial neural network method for prognosis prediction of high-throughput omics data.

PubMed

Ching, Travers; Zhu, Xun; Garmire, Lana X

2018-04-01

Artificial neural networks (ANN) are computing architectures with many interconnections of simple neural-inspired computing elements, and have been applied to biomedical fields such as imaging analysis and diagnosis. We have developed a new ANN framework called Cox-nnet to predict patient prognosis from high throughput transcriptomics data. In 10 TCGA RNA-Seq data sets, Cox-nnet achieves the same or better predictive accuracy compared to other methods, including Cox-proportional hazards regression (with LASSO, ridge, and mimimax concave penalty), Random Forests Survival and CoxBoost. Cox-nnet also reveals richer biological information, at both the pathway and gene levels. The outputs from the hidden layer node provide an alternative approach for survival-sensitive dimension reduction. In summary, we have developed a new method for accurate and efficient prognosis prediction on high throughput data, with functional biological insights. The source code is freely available at https://github.com/lanagarmire/cox-nnet.

Operational improvements of long-term predicted ephemerides of the Tracking and Data Relay Satellites (TDRSs)

NASA Technical Reports Server (NTRS)

Kostoff, J. L.; Ward, D. T.; Cuevas, O. O.; Beckman, R. M.

1995-01-01

Tracking and Data Relay Satellite (TDRS) orbit determination and prediction are supported by the Flight Dynamics Facility (FDF) of the Goddard Space Flight Center (GSFC) Flight Dynamics Division (FDD). TDRS System (TDRSS)-user satellites require predicted TDRS ephemerides that are up to 10 weeks in length. Previously, long-term ephemerides generated by the FDF included predictions from the White Sands Complex (WSC), which plans and executes TDRS maneuvers. TDRSs typically have monthly stationkeeping maneuvers, and predicted postmaneuver state vectors are received from WSC up to a month in advance. This paper presents the results of an analysis performed in the FDF to investigate more accurate and economical long-term ephemerides for the TDRSs. As a result of this analysis, two new methods for generating long-term TDRS ephemeris predictions have been implemented by the FDF. The Center-of-Box (COB) method models a TDRS as fixed at the center of its stationkeeping box. Using this method, long-term ephemeris updates are made semiannually instead of weekly. The impulse method is used to model more maneuvers. The impulse method yields better short-term accuracy than the COB method, especially for larger stationkeeping boxes. The accuracy of the impulse method depends primarily on the accuracy of maneuver date forecasting.

Statistical Methods for Rapid Aerothermal Analysis and Design Technology: Validation

NASA Technical Reports Server (NTRS)

DePriest, Douglas; Morgan, Carolyn

2003-01-01

The cost and safety goals for NASA s next generation of reusable launch vehicle (RLV) will require that rapid high-fidelity aerothermodynamic design tools be used early in the design cycle. To meet these requirements, it is desirable to identify adequate statistical models that quantify and improve the accuracy, extend the applicability, and enable combined analyses using existing prediction tools. The initial research work focused on establishing suitable candidate models for these purposes. The second phase is focused on assessing the performance of these models to accurately predict the heat rate for a given candidate data set. This validation work compared models and methods that may be useful in predicting the heat rate.

Accurate Estimate of Some Propagation Characteristics for the First Higher Order Mode in Graded Index Fiber with Simple Analytic Chebyshev Method

NASA Astrophysics Data System (ADS)

Dutta, Ivy; Chowdhury, Anirban Roy; Kumbhakar, Dharmadas

2013-03-01

Using Chebyshev power series approach, accurate description for the first higher order (LP11) mode of graded index fibers having three different profile shape functions are presented in this paper and applied to predict their propagation characteristics. These characteristics include fractional power guided through the core, excitation efficiency and Petermann I and II spot sizes with their approximate analytic formulations. We have shown that where two and three Chebyshev points in LP11 mode approximation present fairly accurate results, the values based on our calculations involving four Chebyshev points match excellently with available exact numerical results.

Aliasing Signal Separation of Superimposed Abrasive Debris Based on Degenerate Unmixing Estimation Technique.

PubMed

Li, Tongyang; Wang, Shaoping; Zio, Enrico; Shi, Jian; Hong, Wei

2018-03-15

Leakage is the most important failure mode in aircraft hydraulic systems caused by wear and tear between friction pairs of components. The accurate detection of abrasive debris can reveal the wear condition and predict a system's lifespan. The radial magnetic field (RMF)-based debris detection method provides an online solution for monitoring the wear condition intuitively, which potentially enables a more accurate diagnosis and prognosis on the aviation hydraulic system's ongoing failures. To address the serious mixing of pipe abrasive debris, this paper focuses on the superimposed abrasive debris separation of an RMF abrasive sensor based on the degenerate unmixing estimation technique. Through accurately separating and calculating the morphology and amount of the abrasive debris, the RMF-based abrasive sensor can provide the system with wear trend and sizes estimation of the wear particles. A well-designed experiment was conducted and the result shows that the proposed method can effectively separate the mixed debris and give an accurate count of the debris based on RMF abrasive sensor detection.

Electrochemical thermodynamic measurement system

DOEpatents

Reynier, Yvan [Meylan, FR; Yazami, Rachid [Los Angeles, CA; Fultz, Brent T [Pasadena, CA

2009-09-29

The present invention provides systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and electrochemical energy storage and conversion systems. Systems and methods of the present invention are configured for simultaneously collecting a suite of measurements characterizing a plurality of interconnected electrochemical and thermodynamic parameters relating to the electrode reaction state of advancement, voltage and temperature. Enhanced sensitivity provided by the present methods and systems combined with measurement conditions that reflect thermodynamically stabilized electrode conditions allow very accurate measurement of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and electrochemical systems, such as the energy, power density, current rate and the cycle life of an electrochemical cell.

Parametric model of human body shape and ligaments for patient-specific epidural simulation.

PubMed

Vaughan, Neil; Dubey, Venketesh N; Wee, Michael Y K; Isaacs, Richard

2014-10-01

This work is to build upon the concept of matching a person's weight, height and age to their overall body shape to create an adjustable three-dimensional model. A versatile and accurate predictor of body size and shape and ligament thickness is required to improve simulation for medical procedures. A model which is adjustable for any size, shape, body mass, age or height would provide ability to simulate procedures on patients of various body compositions. Three methods are provided for estimating body circumferences and ligament thicknesses for each patient. The first method is using empirical relations from body shape and size. The second method is to load a dataset from a magnetic resonance imaging (MRI) scan or ultrasound scan containing accurate ligament measurements. The third method is a developed artificial neural network (ANN) which uses MRI dataset as a training set and improves accuracy using error back-propagation, which learns to increase accuracy as more patient data is added. The ANN is trained and tested with clinical data from 23,088 patients. The ANN can predict subscapular skinfold thickness within 3.54 mm, waist circumference 3.92 cm, thigh circumference 2.00 cm, arm circumference 1.21 cm, calf circumference 1.40 cm, triceps skinfold thickness 3.43 mm. Alternative regression analysis method gave overall slightly less accurate predictions for subscapular skinfold thickness within 3.75 mm, waist circumference 3.84 cm, thigh circumference 2.16 cm, arm circumference 1.34 cm, calf circumference 1.46 cm, triceps skinfold thickness 3.89 mm. These calculations are used to display a 3D graphics model of the patient's body shape using OpenGL and adjusted by 3D mesh deformations. A patient-specific epidural simulator is presented using the developed body shape model, able to simulate needle insertion procedures on a 3D model of any patient size and shape. The developed ANN gave the most accurate results for body shape, size and ligament thickness. The resulting simulator offers the experience of simulating needle insertions accurately whilst allowing for variation in patient body mass, height or age. Copyright © 2014 Elsevier B.V. All rights reserved.

Quantification of observed flare parameters in relation to a shear-index and verification of MHD models for flare prediction

NASA Technical Reports Server (NTRS)

Wu, S. T.

1987-01-01

The goal for the SAMEX magnetograph's optical system is to accurately measure the polarization state of sunlight in a narrow spectral bandwidth over the field of view of an active region to make an accurate determination of the magnetic field in that region. The instrumental polarization is characterized. The optics and coatings were designed to minimize this spurious polarization introduced by foreoptics. The method developed to calculate the instrumental polarization of the SAMEX optics is described.

Validation of Models Used to Inform Colorectal Cancer Screening Guidelines: Accuracy and Implications.

PubMed

Rutter, Carolyn M; Knudsen, Amy B; Marsh, Tracey L; Doria-Rose, V Paul; Johnson, Eric; Pabiniak, Chester; Kuntz, Karen M; van Ballegooijen, Marjolein; Zauber, Ann G; Lansdorp-Vogelaar, Iris

2016-07-01

Microsimulation models synthesize evidence about disease processes and interventions, providing a method for predicting long-term benefits and harms of prevention, screening, and treatment strategies. Because models often require assumptions about unobservable processes, assessing a model's predictive accuracy is important. We validated 3 colorectal cancer (CRC) microsimulation models against outcomes from the United Kingdom Flexible Sigmoidoscopy Screening (UKFSS) Trial, a randomized controlled trial that examined the effectiveness of one-time flexible sigmoidoscopy screening to reduce CRC mortality. The models incorporate different assumptions about the time from adenoma initiation to development of preclinical and symptomatic CRC. Analyses compare model predictions to study estimates across a range of outcomes to provide insight into the accuracy of model assumptions. All 3 models accurately predicted the relative reduction in CRC mortality 10 years after screening (predicted hazard ratios, with 95% percentile intervals: 0.56 [0.44, 0.71], 0.63 [0.51, 0.75], 0.68 [0.53, 0.83]; estimated with 95% confidence interval: 0.56 [0.45, 0.69]). Two models with longer average preclinical duration accurately predicted the relative reduction in 10-year CRC incidence. Two models with longer mean sojourn time accurately predicted the number of screen-detected cancers. All 3 models predicted too many proximal adenomas among patients referred to colonoscopy. Model accuracy can only be established through external validation. Analyses such as these are therefore essential for any decision model. Results supported the assumptions that the average time from adenoma initiation to development of preclinical cancer is long (up to 25 years), and mean sojourn time is close to 4 years, suggesting the window for early detection and intervention by screening is relatively long. Variation in dwell time remains uncertain and could have important clinical and policy implications. © The Author(s) 2016.

A computational efficient modelling of laminar separation bubbles

NASA Technical Reports Server (NTRS)

Dini, Paolo; Maughmer, Mark D.

1990-01-01

In predicting the aerodynamic characteristics of airfoils operating at low Reynolds numbers, it is often important to account for the effects of laminar (transitional) separation bubbles. Previous approaches to the modelling of this viscous phenomenon range from fast but sometimes unreliable empirical correlations for the length of the bubble and the associated increase in momentum thickness, to more accurate but significantly slower displacement-thickness iteration methods employing inverse boundary-layer formulations in the separated regions. Since the penalty in computational time associated with the more general methods is unacceptable for airfoil design applications, use of an accurate yet computationally efficient model is highly desirable. To this end, a semi-empirical bubble model was developed and incorporated into the Eppler and Somers airfoil design and analysis program. The generality and the efficiency was achieved by successfully approximating the local viscous/inviscid interaction, the transition location, and the turbulent reattachment process within the framework of an integral boundary-layer method. Comparisons of the predicted aerodynamic characteristics with experimental measurements for several airfoils show excellent and consistent agreement for Reynolds numbers from 2,000,000 down to 100,000.

A rapid analytical method for predicting the oxygen demand of wastewater.

PubMed

Fogelman, Shoshana; Zhao, Huijun; Blumenstein, Michael

2006-11-01

In this study, an investigation was undertaken to determine whether the predictive accuracy of an indirect, multiwavelength spectroscopic technique for rapidly determining oxygen demand (OD) values is affected by the use of unfiltered and turbid samples, as well as by the use of absorbance values measured below 200 nm. The rapid OD technique was developed that uses UV-Vis spectroscopy and artificial neural networks (ANNs) to indirectly determine chemical oxygen demand (COD) levels. It was found that the most accurate results were obtained when a spectral range of 190-350 nm was provided as data input to the ANN, and when using unfiltered samples below a turbidity range of 150 NTU. This is because high correlations of above 0.90 were obtained with the data using the standard COD method. This indicates that samples can be measured directly without the additional need for preprocessing by filtering. Samples with turbidity values higher than 150 NTU were found to produce poor correlations with the standard COD method, which made them unsuitable for accurate, real-time, on-line monitoring of OD levels.

RNA secondary structure prediction with pseudoknots: Contribution of algorithm versus energy model.

PubMed

Jabbari, Hosna; Wark, Ian; Montemagno, Carlo

2018-01-01

RNA is a biopolymer with various applications inside the cell and in biotechnology. Structure of an RNA molecule mainly determines its function and is essential to guide nanostructure design. Since experimental structure determination is time-consuming and expensive, accurate computational prediction of RNA structure is of great importance. Prediction of RNA secondary structure is relatively simpler than its tertiary structure and provides information about its tertiary structure, therefore, RNA secondary structure prediction has received attention in the past decades. Numerous methods with different folding approaches have been developed for RNA secondary structure prediction. While methods for prediction of RNA pseudoknot-free structure (structures with no crossing base pairs) have greatly improved in terms of their accuracy, methods for prediction of RNA pseudoknotted secondary structure (structures with crossing base pairs) still have room for improvement. A long-standing question for improving the prediction accuracy of RNA pseudoknotted secondary structure is whether to focus on the prediction algorithm or the underlying energy model, as there is a trade-off on computational cost of the prediction algorithm versus the generality of the method. The aim of this work is to argue when comparing different methods for RNA pseudoknotted structure prediction, the combination of algorithm and energy model should be considered and a method should not be considered superior or inferior to others if they do not use the same scoring model. We demonstrate that while the folding approach is important in structure prediction, it is not the only important factor in prediction accuracy of a given method as the underlying energy model is also as of great value. Therefore we encourage researchers to pay particular attention in comparing methods with different energy models.

WGS accurately predicts antimicrobial resistance in Escherichia coli

USDA-ARS?s Scientific Manuscript database

Objectives: To determine the effectiveness of whole-genome sequencing (WGS) in identifying resistance genotypes of multidrug-resistant Escherichia coli (E. coli) and whether these correlate with observed phenotypes. Methods: Seventy-six E. coli strains were isolated from farm cattle and measured f...

Motor system contribution to action prediction: Temporal accuracy depends on motor experience.

PubMed

Stapel, Janny C; Hunnius, Sabine; Meyer, Marlene; Bekkering, Harold

2016-03-01

Predicting others' actions is essential for well-coordinated social interactions. In two experiments including an infant population, this study addresses to what extent motor experience of an observer determines prediction accuracy for others' actions. Results show that infants who were proficient crawlers but inexperienced walkers predicted crawling more accurately than walking, whereas age groups mastering both skills (i.e. toddlers and adults) were equally accurate in predicting walking and crawling. Regardless of experience, human movements were predicted more accurately by all age groups than non-human movement control stimuli. This suggests that for predictions to be accurate, the observed act needs to be established in the motor repertoire of the observer. Through the acquisition of new motor skills, we also become better at predicting others' actions. The findings thus stress the relevance of motor experience for social-cognitive development. Copyright © 2015 Elsevier B.V. All rights reserved.

Validating New Software for Semiautomated Liver Volumetry--Better than Manual Measurement?

PubMed

Noschinski, L E; Maiwald, B; Voigt, P; Wiltberger, G; Kahn, T; Stumpp, P

2015-09-01

This prospective study compared a manual program for liver volumetry with semiautomated software. The hypothesis was that the semiautomated software would be faster, more accurate and less dependent on the evaluator's experience. Ten patients undergoing hemihepatectomy were included in this IRB approved study after written informed consent. All patients underwent a preoperative abdominal 3-phase CT scan, which was used for whole liver volumetry and volume prediction for the liver part to be resected. Two different types of software were used: 1) manual method: borders of the liver had to be defined per slice by the user; 2) semiautomated software: automatic identification of liver volume with manual assistance for definition of Couinaud segments. Measurements were done by six observers with different experience levels. Water displacement volumetry immediately after partial liver resection served as the gold standard. The resected part was examined with a CT scan after displacement volumetry. Volumetry of the resected liver scan showed excellent correlation to water displacement volumetry (manual: ρ = 0.997; semiautomated software: ρ = 0.995). The difference between the predicted volume and the real volume was significantly smaller with the semiautomated software than with the manual method (33% vs. 57%, p = 0.002). The semiautomated software was almost four times faster for volumetry of the whole liver (manual: 6:59 ± 3:04 min; semiautomated: 1:47 ± 1:11 min). Both methods for liver volumetry give an estimated liver volume close to the real one. The tested semiautomated software is faster, more accurate in predicting the volume of the resected liver part, gives more reproducible results and is less dependent on the user's experience. Both tested types of software allow exact volumetry of resected liver parts. Preoperative prediction can be performed more accurately with the semiautomated software. The semiautomated software is nearly four times faster than the tested manual program and less dependent on the user's experience. © Georg Thieme Verlag KG Stuttgart · New York.

A Hybrid Windkessel Model of Blood Flow in Arterial Tree Using Velocity Profile Method

NASA Astrophysics Data System (ADS)

Aboelkassem, Yasser; Virag, Zdravko

2016-11-01

For the study of pulsatile blood flow in the arterial system, we derived a coupled Windkessel-Womersley mathematical model. Initially, a 6-elements Windkessel model is proposed to describe the hemodynamics transport in terms of constant resistance, inductance and capacitance. This model can be seen as a two compartment model, in which the compartments are connected by a rigid pipe, modeled by one inductor and resistor. The first viscoelastic compartment models proximal part of the aorta, the second elastic compartment represents the rest of the arterial tree and aorta can be seen as the connection pipe. Although the proposed 6-elements lumped model was able to accurately reconstruct the aortic pressure, it can't be used to predict the axial velocity distribution in the aorta and the wall shear stress and consequently, proper time varying pressure drop. We then modified this lumped model by replacing the connection pipe circuit elements with a vessel having a radius R and a length L. The pulsatile flow motions in the vessel are resolved instantaneously along with the Windkessel like model enable not only accurate prediction of the aortic pressure but also wall shear stress and frictional pressure drop. The proposed hybrid model has been validated using several in-vivo aortic pressure and flow rate data acquired from different species such as, humans, dogs and pigs. The method accurately predicts the time variation of wall shear stress and frictional pressure drop. Institute for Computational Medicine, Dept. Biomedical Engineering.

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory.

PubMed

Fowler, Nicholas J; Blanford, Christopher F; Warwicker, Jim; de Visser, Sam P

2017-11-02

Blue copper proteins, such as azurin, show dramatic changes in Cu 2+ /Cu + reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high-level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long-range electrostatic changes and hence can be modeled accurately with continuum electrostatics. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Gradient boosting machine for modeling the energy consumption of commercial buildings

DOE PAGES

Touzani, Samir; Granderson, Jessica; Fernandes, Samuel

2017-11-26

Accurate savings estimations are important to promote energy efficiency projects and demonstrate their cost-effectiveness. The increasing presence of advanced metering infrastructure (AMI) in commercial buildings has resulted in a rising availability of high frequency interval data. These data can be used for a variety of energy efficiency applications such as demand response, fault detection and diagnosis, and heating, ventilation, and air conditioning (HVAC) optimization. This large amount of data has also opened the door to the use of advanced statistical learning models, which hold promise for providing accurate building baseline energy consumption predictions, and thus accurate saving estimations. The gradientmore » boosting machine is a powerful machine learning algorithm that is gaining considerable traction in a wide range of data driven applications, such as ecology, computer vision, and biology. In the present work an energy consumption baseline modeling method based on a gradient boosting machine was proposed. To assess the performance of this method, a recently published testing procedure was used on a large dataset of 410 commercial buildings. The model training periods were varied and several prediction accuracy metrics were used to evaluate the model's performance. The results show that using the gradient boosting machine model improved the R-squared prediction accuracy and the CV(RMSE) in more than 80 percent of the cases, when compared to an industry best practice model that is based on piecewise linear regression, and to a random forest algorithm.« less

Gradient boosting machine for modeling the energy consumption of commercial buildings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Touzani, Samir; Granderson, Jessica; Fernandes, Samuel

Accurate savings estimations are important to promote energy efficiency projects and demonstrate their cost-effectiveness. The increasing presence of advanced metering infrastructure (AMI) in commercial buildings has resulted in a rising availability of high frequency interval data. These data can be used for a variety of energy efficiency applications such as demand response, fault detection and diagnosis, and heating, ventilation, and air conditioning (HVAC) optimization. This large amount of data has also opened the door to the use of advanced statistical learning models, which hold promise for providing accurate building baseline energy consumption predictions, and thus accurate saving estimations. The gradientmore » boosting machine is a powerful machine learning algorithm that is gaining considerable traction in a wide range of data driven applications, such as ecology, computer vision, and biology. In the present work an energy consumption baseline modeling method based on a gradient boosting machine was proposed. To assess the performance of this method, a recently published testing procedure was used on a large dataset of 410 commercial buildings. The model training periods were varied and several prediction accuracy metrics were used to evaluate the model's performance. The results show that using the gradient boosting machine model improved the R-squared prediction accuracy and the CV(RMSE) in more than 80 percent of the cases, when compared to an industry best practice model that is based on piecewise linear regression, and to a random forest algorithm.« less