Science.gov

Sample records for accurate predictive modeling

  1. New model accurately predicts reformate composition

    SciTech Connect

    Ancheyta-Juarez, J.; Aguilar-Rodriguez, E. )

    1994-01-31

    Although naphtha reforming is a well-known process, the evolution of catalyst formulation, as well as new trends in gasoline specifications, have led to rapid evolution of the process, including: reactor design, regeneration mode, and operating conditions. Mathematical modeling of the reforming process is an increasingly important tool. It is fundamental to the proper design of new reactors and revamp of existing ones. Modeling can be used to optimize operating conditions, analyze the effects of process variables, and enhance unit performance. Instituto Mexicano del Petroleo has developed a model of the catalytic reforming process that accurately predicts reformate composition at the higher-severity conditions at which new reformers are being designed. The new AA model is more accurate than previous proposals because it takes into account the effects of temperature and pressure on the rate constants of each chemical reaction.

  2. Turbulence Models for Accurate Aerothermal Prediction in Hypersonic Flows

    NASA Astrophysics Data System (ADS)

    Zhang, Xiang-Hong; Wu, Yi-Zao; Wang, Jiang-Feng

    Accurate description of the aerodynamic and aerothermal environment is crucial to the integrated design and optimization for high performance hypersonic vehicles. In the simulation of aerothermal environment, the effect of viscosity is crucial. The turbulence modeling remains a major source of uncertainty in the computational prediction of aerodynamic forces and heating. In this paper, three turbulent models were studied: the one-equation eddy viscosity transport model of Spalart-Allmaras, the Wilcox k-ω model and the Menter SST model. For the k-ω model and SST model, the compressibility correction, press dilatation and low Reynolds number correction were considered. The influence of these corrections for flow properties were discussed by comparing with the results without corrections. In this paper the emphasis is on the assessment and evaluation of the turbulence models in prediction of heat transfer as applied to a range of hypersonic flows with comparison to experimental data. This will enable establishing factor of safety for the design of thermal protection systems of hypersonic vehicle.

  3. Simple Mathematical Models Do Not Accurately Predict Early SIV Dynamics

    PubMed Central

    Noecker, Cecilia; Schaefer, Krista; Zaccheo, Kelly; Yang, Yiding; Day, Judy; Ganusov, Vitaly V.

    2015-01-01

    Upon infection of a new host, human immunodeficiency virus (HIV) replicates in the mucosal tissues and is generally undetectable in circulation for 1–2 weeks post-infection. Several interventions against HIV including vaccines and antiretroviral prophylaxis target virus replication at this earliest stage of infection. Mathematical models have been used to understand how HIV spreads from mucosal tissues systemically and what impact vaccination and/or antiretroviral prophylaxis has on viral eradication. Because predictions of such models have been rarely compared to experimental data, it remains unclear which processes included in these models are critical for predicting early HIV dynamics. Here we modified the “standard” mathematical model of HIV infection to include two populations of infected cells: cells that are actively producing the virus and cells that are transitioning into virus production mode. We evaluated the effects of several poorly known parameters on infection outcomes in this model and compared model predictions to experimental data on infection of non-human primates with variable doses of simian immunodifficiency virus (SIV). First, we found that the mode of virus production by infected cells (budding vs. bursting) has a minimal impact on the early virus dynamics for a wide range of model parameters, as long as the parameters are constrained to provide the observed rate of SIV load increase in the blood of infected animals. Interestingly and in contrast with previous results, we found that the bursting mode of virus production generally results in a higher probability of viral extinction than the budding mode of virus production. Second, this mathematical model was not able to accurately describe the change in experimentally determined probability of host infection with increasing viral doses. Third and finally, the model was also unable to accurately explain the decline in the time to virus detection with increasing viral dose. These results

  4. Inverter Modeling For Accurate Energy Predictions Of Tracking HCPV Installations

    NASA Astrophysics Data System (ADS)

    Bowman, J.; Jensen, S.; McDonald, Mark

    2010-10-01

    High efficiency high concentration photovoltaic (HCPV) solar plants of megawatt scale are now operational, and opportunities for expanded adoption are plentiful. However, effective bidding for sites requires reliable prediction of energy production. HCPV module nameplate power is rated for specific test conditions; however, instantaneous HCPV power varies due to site specific irradiance and operating temperature, and is degraded by soiling, protective stowing, shading, and electrical connectivity. These factors interact with the selection of equipment typically supplied by third parties, e.g., wire gauge and inverters. We describe a time sequence model accurately accounting for these effects that predicts annual energy production, with specific reference to the impact of the inverter on energy output and interactions between system-level design decisions and the inverter. We will also show two examples, based on an actual field design, of inverter efficiency calculations and the interaction between string arrangements and inverter selection.

  5. Mouse models of human AML accurately predict chemotherapy response

    PubMed Central

    Zuber, Johannes; Radtke, Ina; Pardee, Timothy S.; Zhao, Zhen; Rappaport, Amy R.; Luo, Weijun; McCurrach, Mila E.; Yang, Miao-Miao; Dolan, M. Eileen; Kogan, Scott C.; Downing, James R.; Lowe, Scott W.

    2009-01-01

    The genetic heterogeneity of cancer influences the trajectory of tumor progression and may underlie clinical variation in therapy response. To model such heterogeneity, we produced genetically and pathologically accurate mouse models of common forms of human acute myeloid leukemia (AML) and developed methods to mimic standard induction chemotherapy and efficiently monitor therapy response. We see that murine AMLs harboring two common human AML genotypes show remarkably diverse responses to conventional therapy that mirror clinical experience. Specifically, murine leukemias expressing the AML1/ETO fusion oncoprotein, associated with a favorable prognosis in patients, show a dramatic response to induction chemotherapy owing to robust activation of the p53 tumor suppressor network. Conversely, murine leukemias expressing MLL fusion proteins, associated with a dismal prognosis in patients, are drug-resistant due to an attenuated p53 response. Our studies highlight the importance of genetic information in guiding the treatment of human AML, functionally establish the p53 network as a central determinant of chemotherapy response in AML, and demonstrate that genetically engineered mouse models of human cancer can accurately predict therapy response in patients. PMID:19339691

  6. Mouse models of human AML accurately predict chemotherapy response.

    PubMed

    Zuber, Johannes; Radtke, Ina; Pardee, Timothy S; Zhao, Zhen; Rappaport, Amy R; Luo, Weijun; McCurrach, Mila E; Yang, Miao-Miao; Dolan, M Eileen; Kogan, Scott C; Downing, James R; Lowe, Scott W

    2009-04-01

    The genetic heterogeneity of cancer influences the trajectory of tumor progression and may underlie clinical variation in therapy response. To model such heterogeneity, we produced genetically and pathologically accurate mouse models of common forms of human acute myeloid leukemia (AML) and developed methods to mimic standard induction chemotherapy and efficiently monitor therapy response. We see that murine AMLs harboring two common human AML genotypes show remarkably diverse responses to conventional therapy that mirror clinical experience. Specifically, murine leukemias expressing the AML1/ETO fusion oncoprotein, associated with a favorable prognosis in patients, show a dramatic response to induction chemotherapy owing to robust activation of the p53 tumor suppressor network. Conversely, murine leukemias expressing MLL fusion proteins, associated with a dismal prognosis in patients, are drug-resistant due to an attenuated p53 response. Our studies highlight the importance of genetic information in guiding the treatment of human AML, functionally establish the p53 network as a central determinant of chemotherapy response in AML, and demonstrate that genetically engineered mouse models of human cancer can accurately predict therapy response in patients.

  7. Predictive rendering for accurate material perception: modeling and rendering fabrics

    NASA Astrophysics Data System (ADS)

    Bala, Kavita

    2012-03-01

    In computer graphics, rendering algorithms are used to simulate the appearance of objects and materials in a wide range of applications. Designers and manufacturers rely entirely on these rendered images to previsualize scenes and products before manufacturing them. They need to differentiate between different types of fabrics, paint finishes, plastics, and metals, often with subtle differences, for example, between silk and nylon, formaica and wood. Thus, these applications need predictive algorithms that can produce high-fidelity images that enable such subtle material discrimination.

  8. Modeling methodology for the accurate and prompt prediction of symptomatic events in chronic diseases.

    PubMed

    Pagán, Josué; Risco-Martín, José L; Moya, José M; Ayala, José L

    2016-08-01

    Prediction of symptomatic crises in chronic diseases allows to take decisions before the symptoms occur, such as the intake of drugs to avoid the symptoms or the activation of medical alarms. The prediction horizon is in this case an important parameter in order to fulfill the pharmacokinetics of medications, or the time response of medical services. This paper presents a study about the prediction limits of a chronic disease with symptomatic crises: the migraine. For that purpose, this work develops a methodology to build predictive migraine models and to improve these predictions beyond the limits of the initial models. The maximum prediction horizon is analyzed, and its dependency on the selected features is studied. A strategy for model selection is proposed to tackle the trade off between conservative but robust predictive models, with respect to less accurate predictions with higher horizons. The obtained results show a prediction horizon close to 40min, which is in the time range of the drug pharmacokinetics. Experiments have been performed in a realistic scenario where input data have been acquired in an ambulatory clinical study by the deployment of a non-intrusive Wireless Body Sensor Network. Our results provide an effective methodology for the selection of the future horizon in the development of prediction algorithms for diseases experiencing symptomatic crises.

  9. Can phenological models predict tree phenology accurately under climate change conditions?

    NASA Astrophysics Data System (ADS)

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean Michel; García de Cortázar-Atauri, Inaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2014-05-01

    The onset of the growing season of trees has been globally earlier by 2.3 days/decade during the last 50 years because of global warming and this trend is predicted to continue according to climate forecast. The effect of temperature on plant phenology is however not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud dormancy, and on the other hand higher temperatures are necessary to promote bud cells growth afterwards. Increasing phenological changes in temperate woody species have strong impacts on forest trees distribution and productivity, as well as crops cultivation areas. Accurate predictions of trees phenology are therefore a prerequisite to understand and foresee the impacts of climate change on forests and agrosystems. Different process-based models have been developed in the last two decades to predict the date of budburst or flowering of woody species. They are two main families: (1) one-phase models which consider only the ecodormancy phase and make the assumption that endodormancy is always broken before adequate climatic conditions for cell growth occur; and (2) two-phase models which consider both the endodormancy and ecodormancy phases and predict a date of dormancy break which varies from year to year. So far, one-phase models have been able to predict accurately tree bud break and flowering under historical climate. However, because they do not consider what happens prior to ecodormancy, and especially the possible negative effect of winter temperature warming on dormancy break, it seems unlikely that they can provide accurate predictions in future climate conditions. It is indeed well known that a lack of low temperature results in abnormal pattern of bud break and development in temperate fruit trees. An accurate modelling of the dormancy break date has thus become a major issue in phenology modelling. Two-phases phenological models predict that global warming should delay

  10. Accurate verification of the conserved-vector-current and standard-model predictions

    SciTech Connect

    Sirlin, A.; Zucchini, R.

    1986-10-20

    An approximate analytic calculation of O(Z..cap alpha../sup 2/) corrections to Fermi decays is presented. When the analysis of Koslowsky et al. is modified to take into account the new results, it is found that each of the eight accurately studied scrFt values differs from the average by approx. <1sigma, thus significantly improving the comparison of experiments with conserved-vector-current predictions. The new scrFt values are lower than before, which also brings experiments into very good agreement with the three-generation standard model, at the level of its quantum corrections.

  11. Accurate prediction of wall shear stress in a stented artery: newtonian versus non-newtonian models.

    PubMed

    Mejia, Juan; Mongrain, Rosaire; Bertrand, Olivier F

    2011-07-01

    A significant amount of evidence linking wall shear stress to neointimal hyperplasia has been reported in the literature. As a result, numerical and experimental models have been created to study the influence of stent design on wall shear stress. Traditionally, blood has been assumed to behave as a Newtonian fluid, but recently that assumption has been challenged. The use of a linear model; however, can reduce computational cost, and allow the use of Newtonian fluids (e.g., glycerine and water) instead of a blood analog fluid in an experimental setup. Therefore, it is of interest whether a linear model can be used to accurately predict the wall shear stress caused by a non-Newtonian fluid such as blood within a stented arterial segment. The present work compares the resulting wall shear stress obtained using two linear and one nonlinear model under the same flow waveform. All numerical models are fully three-dimensional, transient, and incorporate a realistic stent geometry. It is shown that traditional linear models (based on blood's lowest viscosity limit, 3.5 Pa s) underestimate the wall shear stress within a stented arterial segment, which can lead to an overestimation of the risk of restenosis. The second linear model, which uses a characteristic viscosity (based on an average strain rate, 4.7 Pa s), results in higher wall shear stress levels, but which are still substantially below those of the nonlinear model. It is therefore shown that nonlinear models result in more accurate predictions of wall shear stress within a stented arterial segment.

  12. 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

  13. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina.

    PubMed

    Maturana, Matias I; Apollo, Nicholas V; Hadjinicolaou, Alex E; Garrett, David J; Cloherty, Shaun L; Kameneva, Tatiana; Grayden, David B; Ibbotson, Michael R; Meffin, Hamish

    2016-04-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron's electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy.

  14. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina

    PubMed Central

    Maturana, Matias I.; Apollo, Nicholas V.; Hadjinicolaou, Alex E.; Garrett, David J.; Cloherty, Shaun L.; Kameneva, Tatiana; Grayden, David B.; Ibbotson, Michael R.; Meffin, Hamish

    2016-01-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron’s electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143

  15. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models.

    PubMed

    Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A

    2015-09-18

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases).

  16. Structure-based constitutive model can accurately predict planar biaxial properties of aortic wall tissue.

    PubMed

    Polzer, S; Gasser, T C; Novak, K; Man, V; Tichy, M; Skacel, P; Bursa, J

    2015-03-01

    Structure-based constitutive models might help in exploring mechanisms by which arterial wall histology is linked to wall mechanics. This study aims to validate a recently proposed structure-based constitutive model. Specifically, the model's ability to predict mechanical biaxial response of porcine aortic tissue with predefined collagen structure was tested. Histological slices from porcine thoracic aorta wall (n=9) were automatically processed to quantify the collagen fiber organization, and mechanical testing identified the non-linear properties of the wall samples (n=18) over a wide range of biaxial stretches. Histological and mechanical experimental data were used to identify the model parameters of a recently proposed multi-scale constitutive description for arterial layers. The model predictive capability was tested with respect to interpolation and extrapolation. Collagen in the media was predominantly aligned in circumferential direction (planar von Mises distribution with concentration parameter bM=1.03 ± 0.23), and its coherence decreased gradually from the luminal to the abluminal tissue layers (inner media, b=1.54 ± 0.40; outer media, b=0.72 ± 0.20). In contrast, the collagen in the adventitia was aligned almost isotropically (bA=0.27 ± 0.11), and no features, such as families of coherent fibers, were identified. The applied constitutive model captured the aorta biaxial properties accurately (coefficient of determination R(2)=0.95 ± 0.03) over the entire range of biaxial deformations and with physically meaningful model parameters. Good predictive properties, well outside the parameter identification space, were observed (R(2)=0.92 ± 0.04). Multi-scale constitutive models equipped with realistic micro-histological data can predict macroscopic non-linear aorta wall properties. Collagen largely defines already low strain properties of media, which explains the origin of wall anisotropy seen at this strain level. The structure and mechanical

  17. A Critical Review for Developing Accurate and Dynamic Predictive Models Using Machine Learning Methods in Medicine and Health Care.

    PubMed

    Alanazi, Hamdan O; Abdullah, Abdul Hanan; Qureshi, Kashif Naseer

    2017-04-01

    Recently, Artificial Intelligence (AI) has been used widely in medicine and health care sector. In machine learning, the classification or prediction is a major field of AI. Today, the study of existing predictive models based on machine learning methods is extremely active. Doctors need accurate predictions for the outcomes of their patients' diseases. In addition, for accurate predictions, timing is another significant factor that influences treatment decisions. In this paper, existing predictive models in medicine and health care have critically reviewed. Furthermore, the most famous machine learning methods have explained, and the confusion between a statistical approach and machine learning has clarified. A review of related literature reveals that the predictions of existing predictive models differ even when the same dataset is used. Therefore, existing predictive models are essential, and current methods must be improved.

  18. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction.

    PubMed

    Whittleton, Sarah R; Otero-de-la-Roza, A; Johnson, Erin R

    2017-02-14

    Accurate energy ranking is a key facet to the problem of first-principles crystal-structure prediction (CSP) of molecular crystals. This work presents a systematic assessment of B86bPBE-XDM, a semilocal density functional combined with the exchange-hole dipole moment (XDM) dispersion model, for energy ranking using 14 compounds from the first five CSP blind tests. Specifically, the set of crystals studied comprises 11 rigid, planar compounds and 3 co-crystals. The experimental structure was correctly identified as the lowest in lattice energy for 12 of the 14 total crystals. One of the exceptions is 4-hydroxythiophene-2-carbonitrile, for which the experimental structure was correctly identified once a quasi-harmonic estimate of the vibrational free-energy contribution was included, evidencing the occasional importance of thermal corrections for accurate energy ranking. The other exception is an organic salt, where charge-transfer error (also called delocalization error) is expected to cause the base density functional to be unreliable. Provided the choice of base density functional is appropriate and an estimate of temperature effects is used, XDM-corrected density-functional theory is highly reliable for the energetic ranking of competing crystal structures.

  19. Towards more accurate wind and solar power prediction by improving NWP model physics

    NASA Astrophysics Data System (ADS)

    Steiner, Andrea; Köhler, Carmen; von Schumann, Jonas; Ritter, Bodo

    2014-05-01

    The growing importance and successive expansion of renewable energies raise new challenges for decision makers, economists, transmission system operators, scientists and many more. In this interdisciplinary field, the role of Numerical Weather Prediction (NWP) is to reduce the errors and provide an a priori estimate of remaining uncertainties associated with the large share of weather-dependent power sources. For this purpose it is essential to optimize NWP model forecasts with respect to those prognostic variables which are relevant for wind and solar power plants. An improved weather forecast serves as the basis for a sophisticated power forecasts. Consequently, a well-timed energy trading on the stock market, and electrical grid stability can be maintained. The German Weather Service (DWD) currently is involved with two projects concerning research in the field of renewable energy, namely ORKA*) and EWeLiNE**). Whereas the latter is in collaboration with the Fraunhofer Institute (IWES), the project ORKA is led by energy & meteo systems (emsys). Both cooperate with German transmission system operators. The goal of the projects is to improve wind and photovoltaic (PV) power forecasts by combining optimized NWP and enhanced power forecast models. In this context, the German Weather Service aims to improve its model system, including the ensemble forecasting system, by working on data assimilation, model physics and statistical post processing. This presentation is focused on the identification of critical weather situations and the associated errors in the German regional NWP model COSMO-DE. First steps leading to improved physical parameterization schemes within the NWP-model are presented. Wind mast measurements reaching up to 200 m height above ground are used for the estimation of the (NWP) wind forecast error at heights relevant for wind energy plants. One particular problem is the daily cycle in wind speed. The transition from stable stratification during

  20. Empirical approaches to more accurately predict benthic-pelagic coupling in biogeochemical ocean models

    NASA Astrophysics Data System (ADS)

    Dale, Andy; Stolpovsky, Konstantin; Wallmann, Klaus

    2016-04-01

    The recycling and burial of biogenic material in the sea floor plays a key role in the regulation of ocean chemistry. Proper consideration of these processes in ocean biogeochemical models is becoming increasingly recognized as an important step in model validation and prediction. However, the rate of organic matter remineralization in sediments and the benthic flux of redox-sensitive elements are difficult to predict a priori. In this communication, examples of empirical benthic flux models that can be coupled to earth system models to predict sediment-water exchange in the open ocean are presented. Large uncertainties hindering further progress in this field include knowledge of the reactivity of organic carbon reaching the sediment, the importance of episodic variability in bottom water chemistry and particle rain rates (for both the deep-sea and margins) and the role of benthic fauna. How do we meet the challenge?

  1. Combining Structural Modeling with Ensemble Machine Learning to Accurately Predict Protein Fold Stability and Binding Affinity Effects upon Mutation

    PubMed Central

    Garcia Lopez, Sebastian; Kim, Philip M.

    2014-01-01

    Advances in sequencing have led to a rapid accumulation of mutations, some of which are associated with diseases. However, to draw mechanistic conclusions, a biochemical understanding of these mutations is necessary. For coding mutations, accurate prediction of significant changes in either the stability of proteins or their affinity to their binding partners is required. Traditional methods have used semi-empirical force fields, while newer methods employ machine learning of sequence and structural features. Here, we show how combining both of these approaches leads to a marked boost in accuracy. We introduce ELASPIC, a novel ensemble machine learning approach that is able to predict stability effects upon mutation in both, domain cores and domain-domain interfaces. We combine semi-empirical energy terms, sequence conservation, and a wide variety of molecular details with a Stochastic Gradient Boosting of Decision Trees (SGB-DT) algorithm. The accuracy of our predictions surpasses existing methods by a considerable margin, achieving correlation coefficients of 0.77 for stability, and 0.75 for affinity predictions. Notably, we integrated homology modeling to enable proteome-wide prediction and show that accurate prediction on modeled structures is possible. Lastly, ELASPIC showed significant differences between various types of disease-associated mutations, as well as between disease and common neutral mutations. Unlike pure sequence-based prediction methods that try to predict phenotypic effects of mutations, our predictions unravel the molecular details governing the protein instability, and help us better understand the molecular causes of diseases. PMID:25243403

  2. Simplified risk score models accurately predict the risk of major in-hospital complications following percutaneous coronary intervention.

    PubMed

    Resnic, F S; Ohno-Machado, L; Selwyn, A; Simon, D I; Popma, J J

    2001-07-01

    The objectives of this analysis were to develop and validate simplified risk score models for predicting the risk of major in-hospital complications after percutaneous coronary intervention (PCI) in the era of widespread stenting and use of glycoprotein IIb/IIIa antagonists. We then sought to compare the performance of these simplified models with those of full logistic regression and neural network models. From January 1, 1997 to December 31, 1999, data were collected on 4,264 consecutive interventional procedures at a single center. Risk score models were derived from multiple logistic regression models using the first 2,804 cases and then validated on the final 1,460 cases. The area under the receiver operating characteristic (ROC) curve for the risk score model that predicted death was 0.86 compared with 0.85 for the multiple logistic model and 0.83 for the neural network model (validation set). For the combined end points of death, myocardial infarction, or bypass surgery, the corresponding areas under the ROC curves were 0.74, 0.78, and 0.81, respectively. Previously identified risk factors were confirmed in this analysis. The use of stents was associated with a decreased risk of in-hospital complications. Thus, risk score models can accurately predict the risk of major in-hospital complications after PCI. Their discriminatory power is comparable to those of logistic models and neural network models. Accurate bedside risk stratification may be achieved with these simple models.

  3. Robust and Accurate Modeling Approaches for Migraine Per-Patient Prediction from Ambulatory Data.

    PubMed

    Pagán, Josué; De Orbe, M Irene; Gago, Ana; Sobrado, Mónica; Risco-Martín, José L; Mora, J Vivancos; Moya, José M; Ayala, José L

    2015-06-30

    Migraine is one of the most wide-spread neurological disorders, and its medical treatment represents a high percentage of the costs of health systems. In some patients, characteristic symptoms that precede the headache appear. However, they are nonspecific, and their prediction horizon is unknown and pretty variable; hence, these symptoms are almost useless for prediction, and they are not useful to advance the intake of drugs to be effective and neutralize the pain. To solve this problem, this paper sets up a realistic monitoring scenario where hemodynamic variables from real patients are monitored in ambulatory conditions with a wireless body sensor network (WBSN). The acquired data are used to evaluate the predictive capabilities and robustness against noise and failures in sensors of several modeling approaches. The obtained results encourage the development of per-patient models based on state-space models (N4SID) that are capable of providing average forecast windows of 47 min and a low rate of false positives.

  4. Robust and Accurate Modeling Approaches for Migraine Per-Patient Prediction from Ambulatory Data

    PubMed Central

    Pagán, Josué; Irene De Orbe, M.; Gago, Ana; Sobrado, Mónica; Risco-Martín, José L.; Vivancos Mora, J.; Moya, José M.; Ayala, José L.

    2015-01-01

    Migraine is one of the most wide-spread neurological disorders, and its medical treatment represents a high percentage of the costs of health systems. In some patients, characteristic symptoms that precede the headache appear. However, they are nonspecific, and their prediction horizon is unknown and pretty variable; hence, these symptoms are almost useless for prediction, and they are not useful to advance the intake of drugs to be effective and neutralize the pain. To solve this problem, this paper sets up a realistic monitoring scenario where hemodynamic variables from real patients are monitored in ambulatory conditions with a wireless body sensor network (WBSN). The acquired data are used to evaluate the predictive capabilities and robustness against noise and failures in sensors of several modeling approaches. The obtained results encourage the development of per-patient models based on state-space models (N4SID) that are capable of providing average forecast windows of 47 min and a low rate of false positives. PMID:26134103

  5. Simplified versus geometrically accurate models of forefoot anatomy to predict plantar pressures: A finite element study.

    PubMed

    Telfer, Scott; Erdemir, Ahmet; Woodburn, James; Cavanagh, Peter R

    2016-01-25

    Integration of patient-specific biomechanical measurements into the design of therapeutic footwear has been shown to improve clinical outcomes in patients with diabetic foot disease. The addition of numerical simulations intended to optimise intervention design may help to build on these advances, however at present the time and labour required to generate and run personalised models of foot anatomy restrict their routine clinical utility. In this study we developed second-generation personalised simple finite element (FE) models of the forefoot with varying geometric fidelities. Plantar pressure predictions from barefoot, shod, and shod with insole simulations using simplified models were compared to those obtained from CT-based FE models incorporating more detailed representations of bone and tissue geometry. A simplified model including representations of metatarsals based on simple geometric shapes, embedded within a contoured soft tissue block with outer geometry acquired from a 3D surface scan was found to provide pressure predictions closest to the more complex model, with mean differences of 13.3kPa (SD 13.4), 12.52kPa (SD 11.9) and 9.6kPa (SD 9.3) for barefoot, shod, and insole conditions respectively. The simplified model design could be produced in <1h compared to >3h in the case of the more detailed model, and solved on average 24% faster. FE models of the forefoot based on simplified geometric representations of the metatarsal bones and soft tissue surface geometry from 3D surface scans may potentially provide a simulation approach with improved clinical utility, however further validity testing around a range of therapeutic footwear types is required.

  6. Computational methods toward accurate RNA structure prediction using coarse-grained and all-atom models.

    PubMed

    Krokhotin, Andrey; Dokholyan, Nikolay V

    2015-01-01

    Computational methods can provide significant insights into RNA structure and dynamics, bridging the gap in our understanding of the relationship between structure and biological function. Simulations enrich and enhance our understanding of data derived on the bench, as well as provide feasible alternatives to costly or technically challenging experiments. Coarse-grained computational models of RNA are especially important in this regard, as they allow analysis of events occurring in timescales relevant to RNA biological function, which are inaccessible through experimental methods alone. We have developed a three-bead coarse-grained model of RNA for discrete molecular dynamics simulations. This model is efficient in de novo prediction of short RNA tertiary structure, starting from RNA primary sequences of less than 50 nucleotides. To complement this model, we have incorporated additional base-pairing constraints and have developed a bias potential reliant on data obtained from hydroxyl probing experiments that guide RNA folding to its correct state. By introducing experimentally derived constraints to our computer simulations, we are able to make reliable predictions of RNA tertiary structures up to a few hundred nucleotides. Our refined model exemplifies a valuable benefit achieved through integration of computation and experimental methods.

  7. Accurate prediction of the refractive index of polymers using first principles and data modeling

    NASA Astrophysics Data System (ADS)

    Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes

    Organic polymers with a high refractive index (RI) have recently attracted considerable interest due to their potential application in optical and optoelectronic devices. The ability to tailor the molecular structure of polymers is the key to increasing the accessible RI values. Our work concerns the creation of predictive in silico models for the optical properties of organic polymers, the screening of large-scale candidate libraries, and the mining of the resulting data to extract the underlying design principles that govern their performance. This work was set up to guide our experimentalist partners and allow them to target the most promising candidates. Our model is based on the Lorentz-Lorenz equation and thus includes the polarizability and number density values for each candidate. For the former, we performed a detailed benchmark study of different density functionals, basis sets, and the extrapolation scheme towards the polymer limit. For the number density we devised an exceedingly efficient machine learning approach to correlate the polymer structure and the packing fraction in the bulk material. We validated the proposed RI model against the experimentally known RI values of 112 polymers. We could show that the proposed combination of physical and data modeling is both successful and highly economical to characterize a wide range of organic polymers, which is a prerequisite for virtual high-throughput screening.

  8. Towards Relaxing the Spherical Solar Radiation Pressure Model for Accurate Orbit Predictions

    NASA Astrophysics Data System (ADS)

    Lachut, M.; Bennett, J.

    2016-09-01

    The well-known cannonball model has been used ubiquitously to capture the effects of atmospheric drag and solar radiation pressure on satellites and/or space debris for decades. While it lends itself naturally to spherical objects, its validity in the case of non-spherical objects has been debated heavily for years throughout the space situational awareness community. One of the leading motivations to improve orbit predictions by relaxing the spherical assumption, is the ongoing demand for more robust and reliable conjunction assessments. In this study, we explore the orbit propagation of a flat plate in a near-GEO orbit under the influence of solar radiation pressure, using a Lambertian BRDF model. Consequently, this approach will account for the spin rate and orientation of the object, which is typically determined in practice using a light curve analysis. Here, simulations will be performed which systematically reduces the spin rate to demonstrate the point at which the spherical model no longer describes the orbital elements of the spinning plate. Further understanding of this threshold would provide insight into when a higher fidelity model should be used, thus resulting in improved orbit propagations. Therefore, the work presented here is of particular interest to organizations and researchers that maintain their own catalog, and/or perform conjunction analyses.

  9. The development and verification of a highly accurate collision prediction model for automated noncoplanar plan delivery

    SciTech Connect

    Yu, Victoria Y.; Tran, Angelia; Nguyen, Dan; Cao, Minsong; Ruan, Dan; Low, Daniel A.; Sheng, Ke

    2015-11-15

    attributed to phantom setup errors due to the slightly deformable and flexible phantom extremities. The estimated site-specific safety buffer distance with 0.001% probability of collision for (gantry-to-couch, gantry-to-phantom) was (1.23 cm, 3.35 cm), (1.01 cm, 3.99 cm), and (2.19 cm, 5.73 cm) for treatment to the head, lung, and prostate, respectively. Automated delivery to all three treatment sites was completed in 15 min and collision free using a digital Linac. Conclusions: An individualized collision prediction model for the purpose of noncoplanar beam delivery was developed and verified. With the model, the study has demonstrated the feasibility of predicting deliverable beams for an individual patient and then guiding fully automated noncoplanar treatment delivery. This work motivates development of clinical workflows and quality assurance procedures to allow more extensive use and automation of noncoplanar beam geometries.

  10. The development and verification of a highly accurate collision prediction model for automated noncoplanar plan delivery

    PubMed Central

    Yu, Victoria Y.; Tran, Angelia; Nguyen, Dan; Cao, Minsong; Ruan, Dan; Low, Daniel A.; Sheng, Ke

    2015-01-01

    attributed to phantom setup errors due to the slightly deformable and flexible phantom extremities. The estimated site-specific safety buffer distance with 0.001% probability of collision for (gantry-to-couch, gantry-to-phantom) was (1.23 cm, 3.35 cm), (1.01 cm, 3.99 cm), and (2.19 cm, 5.73 cm) for treatment to the head, lung, and prostate, respectively. Automated delivery to all three treatment sites was completed in 15 min and collision free using a digital Linac. Conclusions: An individualized collision prediction model for the purpose of noncoplanar beam delivery was developed and verified. With the model, the study has demonstrated the feasibility of predicting deliverable beams for an individual patient and then guiding fully automated noncoplanar treatment delivery. This work motivates development of clinical workflows and quality assurance procedures to allow more extensive use and automation of noncoplanar beam geometries. PMID:26520735

  11. The human skin/chick chorioallantoic membrane model accurately predicts the potency of cosmetic allergens.

    PubMed

    Slodownik, Dan; Grinberg, Igor; Spira, Ram M; Skornik, Yehuda; Goldstein, Ronald S

    2009-04-01

    The current standard method for predicting contact allergenicity is the murine local lymph node assay (LLNA). Public objection to the use of animals in testing of cosmetics makes the development of a system that does not use sentient animals highly desirable. The chorioallantoic membrane (CAM) of the chick egg has been extensively used for the growth of normal and transformed mammalian tissues. The CAM is not innervated, and embryos are sacrificed before the development of pain perception. The aim of this study was to determine whether the sensitization phase of contact dermatitis to known cosmetic allergens can be quantified using CAM-engrafted human skin and how these results compare with published EC3 data obtained with the LLNA. We studied six common molecules used in allergen testing and quantified migration of epidermal Langerhans cells (LC) as a measure of their allergic potency. All agents with known allergic potential induced statistically significant migration of LC. The data obtained correlated well with published data for these allergens generated using the LLNA test. The human-skin CAM model therefore has great potential as an inexpensive, non-radioactive, in vivo alternative to the LLNA, which does not require the use of sentient animals. In addition, this system has the advantage of testing the allergic response of human, rather than animal skin.

  12. A Weibull statistics-based lignocellulose saccharification model and a built-in parameter accurately predict lignocellulose hydrolysis performance.

    PubMed

    Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu

    2015-09-01

    Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed.

  13. Prognostic breast cancer signature identified from 3D culture model accurately predicts clinical outcome across independent datasets

    SciTech Connect

    Martin, Katherine J.; Patrick, Denis R.; Bissell, Mina J.; Fournier, Marcia V.

    2008-10-20

    One of the major tenets in breast cancer research is that early detection is vital for patient survival by increasing treatment options. To that end, we have previously used a novel unsupervised approach to identify a set of genes whose expression predicts prognosis of breast cancer patients. The predictive genes were selected in a well-defined three dimensional (3D) cell culture model of non-malignant human mammary epithelial cell morphogenesis as down-regulated during breast epithelial cell acinar formation and cell cycle arrest. Here we examine the ability of this gene signature (3D-signature) to predict prognosis in three independent breast cancer microarray datasets having 295, 286, and 118 samples, respectively. Our results show that the 3D-signature accurately predicts prognosis in three unrelated patient datasets. At 10 years, the probability of positive outcome was 52, 51, and 47 percent in the group with a poor-prognosis signature and 91, 75, and 71 percent in the group with a good-prognosis signature for the three datasets, respectively (Kaplan-Meier survival analysis, p<0.05). Hazard ratios for poor outcome were 5.5 (95% CI 3.0 to 12.2, p<0.0001), 2.4 (95% CI 1.6 to 3.6, p<0.0001) and 1.9 (95% CI 1.1 to 3.2, p = 0.016) and remained significant for the two larger datasets when corrected for estrogen receptor (ER) status. Hence the 3D-signature accurately predicts breast cancer outcome in both ER-positive and ER-negative tumors, though individual genes differed in their prognostic ability in the two subtypes. Genes that were prognostic in ER+ patients are AURKA, CEP55, RRM2, EPHA2, FGFBP1, and VRK1, while genes prognostic in ER patients include ACTB, FOXM1 and SERPINE2 (Kaplan-Meier p<0.05). Multivariable Cox regression analysis in the largest dataset showed that the 3D-signature was a strong independent factor in predicting breast cancer outcome. The 3D-signature accurately predicts breast cancer outcome across multiple datasets and holds prognostic

  14. A Support Vector Machine model for the prediction of proteotypic peptides for accurate mass and time proteomics

    SciTech Connect

    Webb-Robertson, Bobbie-Jo M.; Cannon, William R.; Oehmen, Christopher S.; Shah, Anuj R.; Gurumoorthi, Vidhya; Lipton, Mary S.; Waters, Katrina M.

    2008-07-01

    Motivation: The standard approach to identifying peptides based on accurate mass and elution time (AMT) compares these profiles obtained from a high resolution mass spectrometer to a database of peptides previously identified from tandem mass spectrometry (MS/MS) studies. It would be advantageous, with respect to both accuracy and cost, to only search for those peptides that are detectable by MS (proteotypic). Results: We present a Support Vector Machine (SVM) model that uses a simple descriptor space based on 35 properties of amino acid content, charge, hydrophilicity, and polarity for the quantitative prediction of proteotypic peptides. Using three independently derived AMT databases (Shewanella oneidensis, Salmonella typhimurium, Yersinia pestis) for training and validation within and across species, the SVM resulted in an average accuracy measure of ~0.8 with a standard deviation of less than 0.025. Furthermore, we demonstrate that these results are achievable with a small set of 12 variables and can achieve high proteome coverage. Availability: http://omics.pnl.gov/software/STEPP.php

  15. Population Synthesis in the Blue. IV. Accurate Model Predictions for Lick Indices and UBV Colors in Single Stellar Populations

    NASA Astrophysics Data System (ADS)

    Schiavon, Ricardo P.

    2007-07-01

    We present a new set of model predictions for 16 Lick absorption line indices from Hδ through Fe5335 and UBV colors for single stellar populations with ages ranging between 1 and 15 Gyr, [Fe/H] ranging from -1.3 to +0.3, and variable abundance ratios. The models are based on accurate stellar parameters for the Jones library stars and a new set of fitting functions describing the behavior of line indices as a function of effective temperature, surface gravity, and iron abundance. The abundances of several key elements in the library stars have been obtained from the literature in order to characterize the abundance pattern of the stellar library, thus allowing us to produce model predictions for any set of abundance ratios desired. We develop a method to estimate mean ages and abundances of iron, carbon, nitrogen, magnesium, and calcium that explores the sensitivity of the various indices modeled to those parameters. The models are compared to high-S/N data for Galactic clusters spanning the range of ages, metallicities, and abundance patterns of interest. Essentially all line indices are matched when the known cluster parameters are adopted as input. Comparing the models to high-quality data for galaxies in the nearby universe, we reproduce previous results regarding the enhancement of light elements and the spread in the mean luminosity-weighted ages of early-type galaxies. When the results from the analysis of blue and red indices are contrasted, we find good consistency in the [Fe/H] that is inferred from different Fe indices. Applying our method to estimate mean ages and abundances from stacked SDSS spectra of early-type galaxies brighter than L*, we find mean luminosity-weighed ages of the order of ~8 Gyr and iron abundances slightly below solar. Abundance ratios, [X/Fe], tend to be higher than solar and are positively correlated with galaxy luminosity. Of all elements, nitrogen is the more strongly correlated with galaxy luminosity, which seems to indicate

  16. Genomic Models of Short-Term Exposure Accurately Predict Long-Term Chemical Carcinogenicity and Identify Putative Mechanisms of Action

    PubMed Central

    Gusenleitner, Daniel; Auerbach, Scott S.; Melia, Tisha; Gómez, Harold F.; Sherr, David H.; Monti, Stefano

    2014-01-01

    Background Despite an overall decrease in incidence of and mortality from cancer, about 40% of Americans will be diagnosed with the disease in their lifetime, and around 20% will die of it. Current approaches to test carcinogenic chemicals adopt the 2-year rodent bioassay, which is costly and time-consuming. As a result, fewer than 2% of the chemicals on the market have actually been tested. However, evidence accumulated to date suggests that gene expression profiles from model organisms exposed to chemical compounds reflect underlying mechanisms of action, and that these toxicogenomic models could be used in the prediction of chemical carcinogenicity. Results In this study, we used a rat-based microarray dataset from the NTP DrugMatrix Database to test the ability of toxicogenomics to model carcinogenicity. We analyzed 1,221 gene-expression profiles obtained from rats treated with 127 well-characterized compounds, including genotoxic and non-genotoxic carcinogens. We built a classifier that predicts a chemical's carcinogenic potential with an AUC of 0.78, and validated it on an independent dataset from the Japanese Toxicogenomics Project consisting of 2,065 profiles from 72 compounds. Finally, we identified differentially expressed genes associated with chemical carcinogenesis, and developed novel data-driven approaches for the molecular characterization of the response to chemical stressors. Conclusion Here, we validate a toxicogenomic approach to predict carcinogenicity and provide strong evidence that, with a larger set of compounds, we should be able to improve the sensitivity and specificity of the predictions. We found that the prediction of carcinogenicity is tissue-dependent and that the results also confirm and expand upon previous studies implicating DNA damage, the peroxisome proliferator-activated receptor, the aryl hydrocarbon receptor, and regenerative pathology in the response to carcinogen exposure. PMID:25058030

  17. Accurate and efficient prediction of fine-resolution hydrologic and carbon dynamic simulations from coarse-resolution models

    NASA Astrophysics Data System (ADS)

    Pau, George Shu Heng; Shen, Chaopeng; Riley, William J.; Liu, Yaning

    2016-02-01

    The topography, and the biotic and abiotic parameters are typically upscaled to make watershed-scale hydrologic-biogeochemical models computationally tractable. However, upscaling procedure can produce biases when nonlinear interactions between different processes are not fully captured at coarse resolutions. Here we applied the Proper Orthogonal Decomposition Mapping Method (PODMM) to downscale the field solutions from a coarse (7 km) resolution grid to a fine (220 m) resolution grid. PODMM trains a reduced-order model (ROM) with coarse-resolution and fine-resolution solutions, here obtained using PAWS+CLM, a quasi-3-D watershed processes model that has been validated for many temperate watersheds. Subsequent fine-resolution solutions were approximated based only on coarse-resolution solutions and the ROM. The approximation errors were efficiently quantified using an error estimator. By jointly estimating correlated variables and temporally varying the ROM parameters, we further reduced the approximation errors by up to 20%. We also improved the method's robustness by constructing multiple ROMs using different set of variables, and selecting the best approximation based on the error estimator. The ROMs produced accurate downscaling of soil moisture, latent heat flux, and net primary production with O(1000) reduction in computational cost. The subgrid distributions were also nearly indistinguishable from the ones obtained using the fine-resolution model. Compared to coarse-resolution solutions, biases in upscaled ROM solutions were reduced by up to 80%. This method has the potential to help address the long-standing spatial scaling problem in hydrology and enable long-time integration, parameter estimation, and stochastic uncertainty analysis while accurately representing the heterogeneities.

  18. Fast and accurate multivariate Gaussian modeling of protein families: predicting residue contacts and protein-interaction partners.

    PubMed

    Baldassi, Carlo; Zamparo, Marco; Feinauer, Christoph; Procaccini, Andrea; Zecchina, Riccardo; Weigt, Martin; Pagnani, Andrea

    2014-01-01

    In the course of evolution, proteins show a remarkable conservation of their three-dimensional structure and their biological function, leading to strong evolutionary constraints on the sequence variability between homologous proteins. Our method aims at extracting such constraints from rapidly accumulating sequence data, and thereby at inferring protein structure and function from sequence information alone. Recently, global statistical inference methods (e.g. direct-coupling analysis, sparse inverse covariance estimation) have achieved a breakthrough towards this aim, and their predictions have been successfully implemented into tertiary and quaternary protein structure prediction methods. However, due to the discrete nature of the underlying variable (amino-acids), exact inference requires exponential time in the protein length, and efficient approximations are needed for practical applicability. Here we propose a very efficient multivariate Gaussian modeling approach as a variant of direct-coupling analysis: the discrete amino-acid variables are replaced by continuous Gaussian random variables. The resulting statistical inference problem is efficiently and exactly solvable. We show that the quality of inference is comparable or superior to the one achieved by mean-field approximations to inference with discrete variables, as done by direct-coupling analysis. This is true for (i) the prediction of residue-residue contacts in proteins, and (ii) the identification of protein-protein interaction partner in bacterial signal transduction. An implementation of our multivariate Gaussian approach is available at the website http://areeweb.polito.it/ricerca/cmp/code.

  19. How accurately can subject-specific finite element models predict strains and strength of human femora? Investigation using full-field measurements.

    PubMed

    Grassi, Lorenzo; Väänänen, Sami P; Ristinmaa, Matti; Jurvelin, Jukka S; Isaksson, Hanna

    2016-03-21

    Subject-specific finite element models have been proposed as a tool to improve fracture risk assessment in individuals. A thorough laboratory validation against experimental data is required before introducing such models in clinical practice. Results from digital image correlation can provide full-field strain distribution over the specimen surface during in vitro test, instead of at a few pre-defined locations as with strain gauges. The aim of this study was to validate finite element models of human femora against experimental data from three cadaver femora, both in terms of femoral strength and of the full-field strain distribution collected with digital image correlation. The results showed a high accuracy between predicted and measured principal strains (R(2)=0.93, RMSE=10%, 1600 validated data points per specimen). Femoral strength was predicted using a rate dependent material model with specific strain limit values for yield and failure. This provided an accurate prediction (<2% error) for two out of three specimens. In the third specimen, an accidental change in the boundary conditions occurred during the experiment, which compromised the femoral strength validation. The achieved strain accuracy was comparable to that obtained in state-of-the-art studies which validated their prediction accuracy against 10-16 strain gauge measurements. Fracture force was accurately predicted, with the predicted failure location being very close to the experimental fracture rim. Despite the low sample size and the single loading condition tested, the present combined numerical-experimental method showed that finite element models can predict femoral strength by providing a thorough description of the local bone mechanical response.

  20. SnowyOwl: accurate prediction of fungal genes by using RNA-Seq and homology information to select among ab initio models

    PubMed Central

    2014-01-01

    Background Locating the protein-coding genes in novel genomes is essential to understanding and exploiting the genomic information but it is still difficult to accurately predict all the genes. The recent availability of detailed information about transcript structure from high-throughput sequencing of messenger RNA (RNA-Seq) delineates many expressed genes and promises increased accuracy in gene prediction. Computational gene predictors have been intensively developed for and tested in well-studied animal genomes. Hundreds of fungal genomes are now or will soon be sequenced. The differences of fungal genomes from animal genomes and the phylogenetic sparsity of well-studied fungi call for gene-prediction tools tailored to them. Results SnowyOwl is a new gene prediction pipeline that uses RNA-Seq data to train and provide hints for the generation of Hidden Markov Model (HMM)-based gene predictions and to evaluate the resulting models. The pipeline has been developed and streamlined by comparing its predictions to manually curated gene models in three fungal genomes and validated against the high-quality gene annotation of Neurospora crassa; SnowyOwl predicted N. crassa genes with 83% sensitivity and 65% specificity. SnowyOwl gains sensitivity by repeatedly running the HMM gene predictor Augustus with varied input parameters and selectivity by choosing the models with best homology to known proteins and best agreement with the RNA-Seq data. Conclusions SnowyOwl efficiently uses RNA-Seq data to produce accurate gene models in both well-studied and novel fungal genomes. The source code for the SnowyOwl pipeline (in Python) and a web interface (in PHP) is freely available from http://sourceforge.net/projects/snowyowl/. PMID:24980894

  1. Genomic inference accurately predicts the timing and severity of a recent bottleneck in a non-model insect population

    PubMed Central

    McCoy, Rajiv C.; Garud, Nandita R.; Kelley, Joanna L.; Boggs, Carol L.; Petrov, Dmitri A.

    2015-01-01

    The analysis of molecular data from natural populations has allowed researchers to answer diverse ecological questions that were previously intractable. In particular, ecologists are often interested in the demographic history of populations, information that is rarely available from historical records. Methods have been developed to infer demographic parameters from genomic data, but it is not well understood how inferred parameters compare to true population history or depend on aspects of experimental design. Here we present and evaluate a method of SNP discovery using RNA-sequencing and demographic inference using the program δaδi, which uses a diffusion approximation to the allele frequency spectrum to fit demographic models. We test these methods in a population of the checkerspot butterfly Euphydryas gillettii. This population was intentionally introduced to Gothic, Colorado in 1977 and has since experienced extreme fluctuations including bottlenecks of fewer than 25 adults, as documented by nearly annual field surveys. Using RNA-sequencing of eight individuals from Colorado and eight individuals from a native population in Wyoming, we generate the first genomic resources for this system. While demographic inference is commonly used to examine ancient demography, our study demonstrates that our inexpensive, all-in-one approach to marker discovery and genotyping provides sufficient data to accurately infer the timing of a recent bottleneck. This demographic scenario is relevant for many species of conservation concern, few of which have sequenced genomes. Our results are remarkably insensitive to sample size or number of genomic markers, which has important implications for applying this method to other non-model systems. PMID:24237665

  2. A single bioavailability model can accurately predict Ni toxicity to green microalgae in soft and hard surface waters.

    PubMed

    Deleebeeck, Nele M E; De Laender, Frederik; Chepurnov, Victor A; Vyverman, Wim; Janssen, Colin R; De Schamphelaere, Karel A C

    2009-04-01

    The major research questions addressed in this study were (i) whether green microalgae living in soft water (operationally defined water hardness<10mg CaCO(3)/L) are intrinsically more sensitive to Ni than green microalgae living in hard water (operationally defined water hardness >25mg CaCO(3)/L), and (ii) whether a single bioavailability model can be used to predict the effect of water hardness on the toxicity of Ni to green microalgae in both soft and hard water. Algal growth inhibition tests were conducted with clones of 10 different species collected in soft and hard water lakes in Sweden. Soft water algae were tested in a 'soft' and a 'moderately hard' test medium (nominal water hardness=6.25 and 16.3mg CaCO(3)/L, respectively), whereas hard water algae were tested in a 'moderately hard' and a 'hard' test medium (nominal water hardness=16.3 and 43.4 mg CaCO(3)/L, respectively). The results from the growth inhibition tests in the 'moderately hard' test medium revealed no significant sensitivity differences between the soft and the hard water algae used in this study. Increasing water hardness significantly reduced Ni toxicity to both soft and hard water algae. Because it has previously been demonstrated that Ca does not significantly protect the unicellular green alga Pseudokirchneriella subcapitata against Ni toxicity, it was assumed that the protective effect of water hardness can be ascribed to Mg alone. The logK(MgBL) (=5.5) was calculated to be identical for the soft and the hard water algae used in this study. A single bioavailability model can therefore be used to predict Ni toxicity to green microalgae in soft and hard surface waters as a function of water hardness.

  3. Towards more accurate vegetation mortality predictions

    DOE PAGES

    Sevanto, Sanna Annika; Xu, Chonggang

    2016-09-26

    Predicting the fate of vegetation under changing climate is one of the major challenges of the climate modeling community. Here, terrestrial vegetation dominates the carbon and water cycles over land areas, and dramatic changes in vegetation cover resulting from stressful environmental conditions such as drought feed directly back to local and regional climate, potentially leading to a vicious cycle where vegetation recovery after a disturbance is delayed or impossible.

  4. A gene expression biomarker accurately predicts estrogen ...

    EPA Pesticide Factsheets

    The EPA’s vision for the Endocrine Disruptor Screening Program (EDSP) in the 21st Century (EDSP21) includes utilization of high-throughput screening (HTS) assays coupled with computational modeling to prioritize chemicals with the goal of eventually replacing current Tier 1 screening tests. The ToxCast program currently includes 18 HTS in vitro assays that evaluate the ability of chemicals to modulate estrogen receptor α (ERα), an important endocrine target. We propose microarray-based gene expression profiling as a complementary approach to predict ERα modulation and have developed computational methods to identify ERα modulators in an existing database of whole-genome microarray data. The ERα biomarker consisted of 46 ERα-regulated genes with consistent expression patterns across 7 known ER agonists and 3 known ER antagonists. The biomarker was evaluated as a predictive tool using the fold-change rank-based Running Fisher algorithm by comparison to annotated gene expression data sets from experiments in MCF-7 cells. Using 141 comparisons from chemical- and hormone-treated cells, the biomarker gave a balanced accuracy for prediction of ERα activation or suppression of 94% or 93%, respectively. The biomarker was able to correctly classify 18 out of 21 (86%) OECD ER reference chemicals including “very weak” agonists and replicated predictions based on 18 in vitro ER-associated HTS assays. For 114 chemicals present in both the HTS data and the MCF-7 c

  5. 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.

  6. 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

  7. On the Accurate Prediction of CME Arrival At the Earth

    NASA Astrophysics Data System (ADS)

    Zhang, Jie; Hess, Phillip

    2016-07-01

    We will discuss relevant issues regarding the accurate prediction of CME arrival at the Earth, from both observational and theoretical points of view. In particular, we clarify the importance of separating the study of CME ejecta from the ejecta-driven shock in interplanetary CMEs (ICMEs). For a number of CME-ICME events well observed by SOHO/LASCO, STEREO-A and STEREO-B, we carry out the 3-D measurements by superimposing geometries onto both the ejecta and sheath separately. These measurements are then used to constrain a Drag-Based Model, which is improved through a modification of including height dependence of the drag coefficient into the model. Combining all these factors allows us to create predictions for both fronts at 1 AU and compare with actual in-situ observations. We show an ability to predict the sheath arrival with an average error of under 4 hours, with an RMS error of about 1.5 hours. For the CME ejecta, the error is less than two hours with an RMS error within an hour. Through using the best observations of CMEs, we show the power of our method in accurately predicting CME arrival times. The limitation and implications of our accurate prediction method will be discussed.

  8. The Need for Accurate Risk Prediction Models for Road Mapping, Shared Decision Making and Care Planning for the Elderly with Advanced Chronic Kidney Disease.

    PubMed

    Stryckers, Marijke; Nagler, Evi V; Van Biesen, Wim

    2016-11-01

    As people age, chronic kidney disease becomes more common, but it rarely leads to end-stage kidney disease. When it does, the choice between dialysis and conservative care can be daunting, as much depends on life expectancy and personal expectations of medical care. Shared decision making implies adequately informing patients about their options, and facilitating deliberation of the available information, such that decisions are tailored to the individual's values and preferences. Accurate estimations of one's risk of progression to end-stage kidney disease and death with or without dialysis are essential for shared decision making to be effective. Formal risk prediction models can help, provided they are externally validated, well-calibrated and discriminative; include unambiguous and measureable variables; and come with readily applicable equations or scores. Reliable, externally validated risk prediction models for progression of chronic kidney disease to end-stage kidney disease or mortality in frail elderly with or without chronic kidney disease are scant. Within this paper, we discuss a number of promising models, highlighting both the strengths and limitations physicians should understand for using them judiciously, and emphasize the need for external validation over new development for further advancing the field.

  9. You Can Accurately Predict Land Acquisition Costs.

    ERIC Educational Resources Information Center

    Garrigan, Richard

    1967-01-01

    Land acquisition costs were tested for predictability based upon the 1962 assessed valuations of privately held land acquired for campus expansion by the University of Wisconsin from 1963-1965. By correlating the land acquisition costs of 108 properties acquired during the 3 year period with--(1) the assessed value of the land, (2) the assessed…

  10. Dose Addition Models Based on Biologically Relevant Reductions in Fetal Testosterone Accurately Predict Postnatal Reproductive Tract Alterations by a Phthalate Mixture in Rats

    PubMed Central

    Howdeshell, Kembra L.; Rider, Cynthia V.; Wilson, Vickie S.; Furr, Johnathan R.; Lambright, Christy R.; Gray, L. Earl

    2015-01-01

    Challenges in cumulative risk assessment of anti-androgenic phthalate mixtures include a lack of data on all the individual phthalates and difficulty determining the biological relevance of reduction in fetal testosterone (T) on postnatal development. The objectives of the current study were 2-fold: (1) to test whether a mixture model of dose addition based on the fetal T production data of individual phthalates would predict the effects of a 5 phthalate mixture on androgen-sensitive postnatal male reproductive tract development, and (2) to determine the biological relevance of the reductions in fetal T to induce abnormal postnatal reproductive tract development using data from the mixture study. We administered a dose range of the mixture (60, 40, 20, 10, and 5% of the top dose used in the previous fetal T production study consisting of 300 mg/kg per chemical of benzyl butyl (BBP), di(n)butyl (DBP), diethyl hexyl phthalate (DEHP), di-isobutyl phthalate (DiBP), and 100 mg dipentyl (DPP) phthalate/kg; the individual phthalates were present in equipotent doses based on their ability to reduce fetal T production) via gavage to Sprague Dawley rat dams on GD8-postnatal day 3. We compared observed mixture responses to predictions of dose addition based on the previously published potencies of the individual phthalates to reduce fetal T production relative to a reference chemical and published postnatal data for the reference chemical (called DAref). In addition, we predicted DA (called DAall) and response addition (RA) based on logistic regression analysis of all 5 individual phthalates when complete data were available. DA ref and DA all accurately predicted the observed mixture effect for 11 of 14 endpoints. Furthermore, reproductive tract malformations were seen in 17–100% of F1 males when fetal T production was reduced by about 25–72%, respectively. PMID:26350170

  11. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.

    PubMed

    Beckwith, Martha A; Ames, William; Vila, Fernando D; Krewald, Vera; Pantazis, Dimitrios A; Mantel, Claire; Pécaut, Jacques; Gennari, Marcello; Duboc, Carole; Collomb, Marie-Noëlle; Yano, Junko; Rehr, John J; Neese, Frank; DeBeer, Serena

    2015-10-14

    First principle calculations of extended X-ray absorption fine structure (EXAFS) data have seen widespread use in bioinorganic chemistry, perhaps most notably for modeling the Mn4Ca site in the oxygen evolving complex (OEC) of photosystem II (PSII). The logic implied by the calculations rests on the assumption that it is possible to a priori predict an accurate EXAFS spectrum provided that the underlying geometric structure is correct. The present study investigates the extent to which this is possible using state of the art EXAFS theory. The FEFF program is used to evaluate the ability of a multiple scattering-based approach to directly calculate the EXAFS spectrum of crystallographically defined model complexes. The results of these parameter free predictions are compared with the more traditional approach of fitting FEFF calculated spectra to experimental data. A series of seven crystallographically characterized Mn monomers and dimers is used as a test set. The largest deviations between the FEFF calculated EXAFS spectra and the experimental EXAFS spectra arise from the amplitudes. The amplitude errors result from a combination of errors in calculated S0(2) and Debye-Waller values as well as uncertainties in background subtraction. Additional errors may be attributed to structural parameters, particularly in cases where reliable high-resolution crystal structures are not available. Based on these investigations, the strengths and weaknesses of using first-principle EXAFS calculations as a predictive tool are discussed. We demonstrate that a range of DFT optimized structures of the OEC may all be considered consistent with experimental EXAFS data and that caution must be exercised when using EXAFS data to obtain topological arrangements of complex clusters.

  12. Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

    SciTech Connect

    Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; Holman, Jerry D.; Chen, Kan; Liebler, Daniel; Orton, Daniel J.; Purvine, Samuel O.; Monroe, Matthew E.; Chung, Chang Y.; Rose, Kristie L.; Tabb, David L.

    2013-03-07

    In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of charged peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification.

  13. Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

    DOE PAGES

    Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; ...

    2013-03-07

    In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of chargedmore » peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification.« less

  14. Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

    PubMed Central

    Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; Holman, Jerry D.; Chen, Kan; Liebler, Daniel C.; Orton, Daniel J.; Purvine, Samuel O.; Monroe, Matthew E.; Chung, Chang Y.; Rose, Kristie L.; Tabb, David L.

    2013-01-01

    In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of charged peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification. PMID:23499924

  15. Passive samplers accurately predict PAH levels in resident crayfish.

    PubMed

    Paulik, L Blair; Smith, Brian W; Bergmann, Alan J; Sower, Greg J; Forsberg, Norman D; Teeguarden, Justin G; Anderson, Kim A

    2016-02-15

    Contamination of resident aquatic organisms is a major concern for environmental risk assessors. However, collecting organisms to estimate risk is often prohibitively time and resource-intensive. Passive sampling accurately estimates resident organism contamination, and it saves time and resources. This study used low density polyethylene (LDPE) passive water samplers to predict polycyclic aromatic hydrocarbon (PAH) levels in signal crayfish, Pacifastacus leniusculus. Resident crayfish were collected at 5 sites within and outside of the Portland Harbor Superfund Megasite (PHSM) in the Willamette River in Portland, Oregon. LDPE deployment was spatially and temporally paired with crayfish collection. Crayfish visceral and tail tissue, as well as water-deployed LDPE, were extracted and analyzed for 62 PAHs using GC-MS/MS. Freely-dissolved concentrations (Cfree) of PAHs in water were calculated from concentrations in LDPE. Carcinogenic risks were estimated for all crayfish tissues, using benzo[a]pyrene equivalent concentrations (BaPeq). ∑PAH were 5-20 times higher in viscera than in tails, and ∑BaPeq were 6-70 times higher in viscera than in tails. Eating only tail tissue of crayfish would therefore significantly reduce carcinogenic risk compared to also eating viscera. Additionally, PAH levels in crayfish were compared to levels in crayfish collected 10 years earlier. PAH levels in crayfish were higher upriver of the PHSM and unchanged within the PHSM after the 10-year period. Finally, a linear regression model predicted levels of 34 PAHs in crayfish viscera with an associated R-squared value of 0.52 (and a correlation coefficient of 0.72), using only the Cfree PAHs in water. On average, the model predicted PAH concentrations in crayfish tissue within a factor of 2.4 ± 1.8 of measured concentrations. This affirms that passive water sampling accurately estimates PAH contamination in crayfish. Furthermore, the strong predictive ability of this simple model suggests

  16. A predictable and accurate technique with elastomeric impression materials.

    PubMed

    Barghi, N; Ontiveros, J C

    1999-08-01

    A method for obtaining more predictable and accurate final impressions with polyvinylsiloxane impression materials in conjunction with stock trays is proposed and tested. Heavy impression material is used in advance for construction of a modified custom tray, while extra-light material is used for obtaining a more accurate final impression.

  17. Accurate torque-speed performance prediction for brushless dc motors

    NASA Astrophysics Data System (ADS)

    Gipper, Patrick D.

    Desirable characteristics of the brushless dc motor (BLDCM) have resulted in their application for electrohydrostatic (EH) and electromechanical (EM) actuation systems. But to effectively apply the BLDCM requires accurate prediction of performance. The minimum necessary performance characteristics are motor torque versus speed, peak and average supply current and efficiency. BLDCM nonlinear simulation software specifically adapted for torque-speed prediction is presented. The capability of the software to quickly and accurately predict performance has been verified on fractional to integral HP motor sizes, and is presented. Additionally, the capability of torque-speed prediction with commutation angle advance is demonstrated.

  18. Improved Ecosystem Predictions of the California Current System via Accurate Light Calculations

    DTIC Science & Technology

    2011-09-30

    System via Accurate Light Calculations Curtis D. Mobley Sequoia Scientific, Inc. 2700 Richards Road, Suite 107 Bellevue, WA 98005 phone: 425...incorporate extremely fast but accurate light calculations into coupled physical-biological-optical ocean ecosystem models as used for operational three...dimensional ecosystem predictions. Improvements in light calculations lead to improvements in predictions of chlorophyll concentrations and other

  19. Accurate prediction of death by serial determination of galactose elimination capacity in primary biliary cirrhosis: a comparison with the Mayo model.

    PubMed

    Reichen, J; Widmer, T; Cotting, J

    1991-09-01

    We retrospectively analyzed the predictive accuracy of serial determinations of galactose elimination capacity in 61 patients with primary biliary cirrhosis. Death was predicted from the time that the regression line describing the decline in galactose elimination capacity vs. time intersected a value of 4 mg.min-1.kg-1. Thirty-one patients exhibited decreasing galactose elimination capacity; in 11 patients it remained stable and in 19 patients only one value was available. Among those patients with decreasing galactose elimination capacity, 10 died and three underwent liver transplantation; prediction of death was accurate to 7 +/- 19 mo. This criterion incorrectly predicted death in two patients with portal-vein thrombosis; otherwise, it did better than or as well as the Mayo clinic score. The latter was also tested on our patients and was found to adequately describe risk in yet another independent population of patients with primary biliary cirrhosis. Cox regression analysis selected only bilirubin and galactose elimination capacity, however, as independent predictors of death. We submit that serial determination of galactose elimination capacity in patients with primary biliary cirrhosis may be a useful adjunct to optimize the timing of liver transplantation and to evaluate new pharmacological treatment modalities of this disease.

  20. Predictive modeling of complications.

    PubMed

    Osorio, Joseph A; Scheer, Justin K; Ames, Christopher P

    2016-09-01

    Predictive analytic algorithms are designed to identify patterns in the data that allow for accurate predictions without the need for a hypothesis. Therefore, predictive modeling can provide detailed and patient-specific information that can be readily applied when discussing the risks of surgery with a patient. There are few studies using predictive modeling techniques in the adult spine surgery literature. These types of studies represent the beginning of the use of predictive analytics in spine surgery outcomes. We will discuss the advancements in the field of spine surgery with respect to predictive analytics, the controversies surrounding the technique, and the future directions.

  1. PREDICTIVE MODELS

    SciTech Connect

    Ray, R.M. )

    1986-12-01

    PREDICTIVE MODELS is a collection of five models - CFPM, CO2PM, ICPM, PFPM, and SFPM - used in the 1982-1984 National Petroleum Council study of enhanced oil recovery (EOR) potential. Each pertains to a specific EOR process designed to squeeze additional oil from aging or spent oil fields. The processes are: 1) chemical flooding, where soap-like surfactants are injected into the reservoir to wash out the oil; 2) carbon dioxide miscible flooding, where carbon dioxide mixes with the lighter hydrocarbons making the oil easier to displace; 3) in-situ combustion, which uses the heat from burning some of the underground oil to thin the product; 4) polymer flooding, where thick, cohesive material is pumped into a reservoir to push the oil through the underground rock; and 5) steamflood, where pressurized steam is injected underground to thin the oil. CFPM, the Chemical Flood Predictive Model, models micellar (surfactant)-polymer floods in reservoirs, which have been previously waterflooded to residual oil saturation. Thus, only true tertiary floods are considered. An option allows a rough estimate of oil recovery by caustic or caustic-polymer processes. CO2PM, the Carbon Dioxide miscible flooding Predictive Model, is applicable to both secondary (mobile oil) and tertiary (residual oil) floods, and to either continuous CO2 injection or water-alternating gas processes. ICPM, the In-situ Combustion Predictive Model, computes the recovery and profitability of an in-situ combustion project from generalized performance predictive algorithms. PFPM, the Polymer Flood Predictive Model, is switch-selectable for either polymer or waterflooding, and an option allows the calculation of the incremental oil recovery and economics of polymer relative to waterflooding. SFPM, the Steamflood Predictive Model, is applicable to the steam drive process, but not to cyclic steam injection (steam soak) processes.

  2. Pre-Modeling Ensures Accurate Solid Models

    ERIC Educational Resources Information Center

    Gow, George

    2010-01-01

    Successful solid modeling requires a well-organized design tree. The design tree is a list of all the object's features and the sequential order in which they are modeled. The solid-modeling process is faster and less prone to modeling errors when the design tree is a simple and geometrically logical definition of the modeled object. Few high…

  3. TU-EF-204-01: Accurate Prediction of CT Tube Current Modulation: Estimating Tube Current Modulation Schemes for Voxelized Patient Models Used in Monte Carlo Simulations

    SciTech Connect

    McMillan, K; Bostani, M; McNitt-Gray, M; McCollough, C

    2015-06-15

    Purpose: Most patient models used in Monte Carlo-based estimates of CT dose, including computational phantoms, do not have tube current modulation (TCM) data associated with them. While not a problem for fixed tube current simulations, this is a limitation when modeling the effects of TCM. Therefore, the purpose of this work was to develop and validate methods to estimate TCM schemes for any voxelized patient model. Methods: For 10 patients who received clinically-indicated chest (n=5) and abdomen/pelvis (n=5) scans on a Siemens CT scanner, both CT localizer radiograph (“topogram”) and image data were collected. Methods were devised to estimate the complete x-y-z TCM scheme using patient attenuation data: (a) available in the Siemens CT localizer radiograph/topogram itself (“actual-topo”) and (b) from a simulated topogram (“sim-topo”) derived from a projection of the image data. For comparison, the actual TCM scheme was extracted from the projection data of each patient. For validation, Monte Carlo simulations were performed using each TCM scheme to estimate dose to the lungs (chest scans) and liver (abdomen/pelvis scans). Organ doses from simulations using the actual TCM were compared to those using each of the estimated TCM methods (“actual-topo” and “sim-topo”). Results: For chest scans, the average differences between doses estimated using actual TCM schemes and estimated TCM schemes (“actual-topo” and “sim-topo”) were 3.70% and 4.98%, respectively. For abdomen/pelvis scans, the average differences were 5.55% and 6.97%, respectively. Conclusion: Strong agreement between doses estimated using actual and estimated TCM schemes validates the methods for simulating Siemens topograms and converting attenuation data into TCM schemes. This indicates that the methods developed in this work can be used to accurately estimate TCM schemes for any patient model or computational phantom, whether a CT localizer radiograph is available or not

  4. IRIS: Towards an Accurate and Fast Stage Weight Prediction Method

    NASA Astrophysics Data System (ADS)

    Taponier, V.; Balu, A.

    2002-01-01

    The knowledge of the structural mass fraction (or the mass ratio) of a given stage, which affects the performance of a rocket, is essential for the analysis of new or upgraded launchers or stages, whose need is increased by the quick evolution of the space programs and by the necessity of their adaptation to the market needs. The availability of this highly scattered variable, ranging between 0.05 and 0.15, is of primary importance at the early steps of the preliminary design studies. At the start of the staging and performance studies, the lack of frozen weight data (to be obtained later on from propulsion, trajectory and sizing studies) leads to rely on rough estimates, generally derived from printed sources and adapted. When needed, a consolidation can be acquired trough a specific analysis activity involving several techniques and implying additional effort and time. The present empirical approach allows thus to get approximated values (i.e. not necessarily accurate or consistent), inducing some result inaccuracy as well as, consequently, difficulties of performance ranking for a multiple option analysis, and an increase of the processing duration. This forms a classical harsh fact of the preliminary design system studies, insufficiently discussed to date. It appears therefore highly desirable to have, for all the evaluation activities, a reliable, fast and easy-to-use weight or mass fraction prediction method. Additionally, the latter should allow for a pre selection of the alternative preliminary configurations, making possible a global system approach. For that purpose, an attempt at modeling has been undertaken, whose objective was the determination of a parametric formulation of the mass fraction, to be expressed from a limited number of parameters available at the early steps of the project. It is based on the innovative use of a statistical method applicable to a variable as a function of several independent parameters. A specific polynomial generator

  5. An Accurate, Simplified Model Intrabeam Scattering

    SciTech Connect

    Bane, Karl LF

    2002-05-23

    Beginning with the general Bjorken-Mtingwa solution for intrabeam scattering (IBS) we derive an accurate, greatly simplified model of IBS, valid for high energy beams in normal storage ring lattices. In addition, we show that, under the same conditions, a modified version of Piwinski's IBS formulation (where {eta}{sub x,y}{sup 2}/{beta}{sub x,y} has been replaced by {Eta}{sub x,y}) asymptotically approaches the result of Bjorken-Mtingwa.

  6. Fast and accurate automatic structure prediction with HHpred.

    PubMed

    Hildebrand, Andrea; Remmert, Michael; Biegert, Andreas; Söding, Johannes

    2009-01-01

    Automated protein structure prediction is becoming a mainstream tool for biological research. This has been fueled by steady improvements of publicly available automated servers over the last decade, in particular their ability to build good homology models for an increasing number of targets by reliably detecting and aligning more and more remotely homologous templates. Here, we describe the three fully automated versions of the HHpred server that participated in the community-wide blind protein structure prediction competition CASP8. What makes HHpred unique is the combination of usability, short response times (typically under 15 min) and a model accuracy that is competitive with those of the best servers in CASP8.

  7. Accurately predicting copper interconnect topographies in foundry design for manufacturability flows

    NASA Astrophysics Data System (ADS)

    Lu, Daniel; Fan, Zhong; Tak, Ki Duk; Chang, Li-Fu; Zou, Elain; Jiang, Jenny; Yang, Josh; Zhuang, Linda; Chen, Kuang Han; Hurat, Philippe; Ding, Hua

    2011-04-01

    This paper presents a model-based Chemical Mechanical Polishing (CMP) Design for Manufacturability (DFM) () methodology that includes an accurate prediction of post-CMP copper interconnect topographies at the advanced process technology nodes. Using procedures of extensive model calibration and validation, the CMP process model accurately predicts post-CMP dimensions, such as erosion, dishing, and copper thickness with excellent correlation to silicon measurements. This methodology provides an efficient DFM flow to detect and fix physical manufacturing hotspots related to copper pooling and Depth of Focus (DOF) failures at both block- and full chip level designs. Moreover, the predicted thickness output is used in the CMP-aware RC extraction and Timing analysis flows for better understanding of performance yield and timing impact. In addition, the CMP model can be applied to the verification of model-based dummy fill flows.

  8. More-Accurate Model of Flows in Rocket Injectors

    NASA Technical Reports Server (NTRS)

    Hosangadi, Ashvin; Chenoweth, James; Brinckman, Kevin; Dash, Sanford

    2011-01-01

    An improved computational model for simulating flows in liquid-propellant injectors in rocket engines has been developed. Models like this one are needed for predicting fluxes of heat in, and performances of, the engines. An important part of predicting performance is predicting fluctuations of temperature, fluctuations of concentrations of chemical species, and effects of turbulence on diffusion of heat and chemical species. Customarily, diffusion effects are represented by parameters known in the art as the Prandtl and Schmidt numbers. Prior formulations include ad hoc assumptions of constant values of these parameters, but these assumptions and, hence, the formulations, are inaccurate for complex flows. In the improved model, these parameters are neither constant nor specified in advance: instead, they are variables obtained as part of the solution. Consequently, this model represents the effects of turbulence on diffusion of heat and chemical species more accurately than prior formulations do, and may enable more-accurate prediction of mixing and flows of heat in rocket-engine combustion chambers. The model has been implemented within CRUNCH CFD, a proprietary computational fluid dynamics (CFD) computer program, and has been tested within that program. The model could also be implemented within other CFD programs.

  9. Statistical analysis of accurate prediction of local atmospheric optical attenuation with a new model according to weather together with beam wandering compensation system: a season-wise experimental investigation

    NASA Astrophysics Data System (ADS)

    Arockia Bazil Raj, A.; Padmavathi, S.

    2016-07-01

    Atmospheric parameters strongly affect the performance of Free Space Optical Communication (FSOC) system when the optical wave is propagating through the inhomogeneous turbulent medium. Developing a model to get an accurate prediction of optical attenuation according to meteorological parameters becomes significant to understand the behaviour of FSOC channel during different seasons. A dedicated free space optical link experimental set-up is developed for the range of 0.5 km at an altitude of 15.25 m. The diurnal profile of received power and corresponding meteorological parameters are continuously measured using the developed optoelectronic assembly and weather station, respectively, and stored in a data logging computer. Measured meteorological parameters (as input factors) and optical attenuation (as response factor) of size [177147 × 4] are used for linear regression analysis and to design the mathematical model that is more suitable to predict the atmospheric optical attenuation at our test field. A model that exhibits the R2 value of 98.76% and average percentage deviation of 1.59% is considered for practical implementation. The prediction accuracy of the proposed model is investigated along with the comparative results obtained from some of the existing models in terms of Root Mean Square Error (RMSE) during different local seasons in one-year period. The average RMSE value of 0.043-dB/km is obtained in the longer range dynamic of meteorological parameters variations.

  10. The CUPIC algorithm: an accurate model for the prediction of sustained viral response under telaprevir or boceprevir triple therapy in cirrhotic patients.

    PubMed

    Boursier, J; Ducancelle, A; Vergniol, J; Veillon, P; Moal, V; Dufour, C; Bronowicki, J-P; Larrey, D; Hézode, C; Zoulim, F; Fontaine, H; Canva, V; Poynard, T; Allam, S; De Lédinghen, V

    2015-12-01

    Triple therapy using boceprevir or telaprevir remains the reference treatment for genotype 1 chronic hepatitis C in countries where new interferon-free regimens have not yet become available. Antiviral treatment is highly required in cirrhotic patients, but they represent a difficult-to-treat population. We aimed to develop a simple algorithm for the prediction of sustained viral response (SVR) in cirrhotic patients treated with triple therapy. A total of 484 cirrhotic patients from the ANRS CO20 CUPIC cohort treated with triple therapy were randomly distributed into derivation and validation sets. A total of 52.1% of patients achieved SVR. In the derivation set, a D0 score for the prediction of SVR before treatment initiation included the following independent predictors collected at day 0: prior treatment response, gamma-GT, platelets, telaprevir treatment, viral load. To refine the prediction at the early phase of the treatment, a W4 score included as additional parameter the viral load collected at week 4. The D0 and W4 scores were combined in the CUPIC algorithm defining three subgroups: 'no treatment initiation or early stop at week 4', 'undetermined' and 'SVR highly probable'. In the validation set, the rates of SVR in these three subgroups were, respectively, 11.1%, 50.0% and 82.2% (P < 0.001). By replacing the variable 'prior treatment response' with 'IL28B genotype', another algorithm was derived for treatment-naïve patients with similar results. The CUPIC algorithm is an easy-to-use tool that helps physicians weigh their decision between immediately treating cirrhotic patients using boceprevir/telaprevir triple therapy or waiting for new drugs to become available in their country.

  11. 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.

  12. Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization

    SciTech Connect

    Bertels, Luke W.; Mazziotti, David A.

    2014-07-28

    Multireference correlation in diradical molecules can be captured by a single-reference 2-electron reduced-density-matrix (2-RDM) calculation with only single and double excitations in the 2-RDM parametrization. The 2-RDM parametrization is determined by N-representability conditions that are non-perturbative in their treatment of the electron correlation. Conventional single-reference wave function methods cannot describe the entanglement within diradical molecules without employing triple- and potentially even higher-order excitations of the mean-field determinant. In the isomerization of bicyclobutane to gauche-1,3-butadiene the parametric 2-RDM (p2-RDM) method predicts that the diradical disrotatory transition state is 58.9 kcal/mol above bicyclobutane. This barrier is in agreement with previous multireference calculations as well as recent Monte Carlo and higher-order coupled cluster calculations. The p2-RDM method predicts the Nth natural-orbital occupation number of the transition state to be 0.635, revealing its diradical character. The optimized geometry from the p2-RDM method differs in important details from the complete-active-space self-consistent-field geometry used in many previous studies including the Monte Carlo calculation.

  13. Learning regulatory programs that accurately predict differential expression with MEDUSA.

    PubMed

    Kundaje, Anshul; Lianoglou, Steve; Li, Xuejing; Quigley, David; Arias, Marta; Wiggins, Chris H; Zhang, Li; Leslie, Christina

    2007-12-01

    Inferring gene regulatory networks from high-throughput genomic data is one of the central problems in computational biology. In this paper, we describe a predictive modeling approach for studying regulatory networks, based on a machine learning algorithm called MEDUSA. MEDUSA integrates promoter sequence, mRNA expression, and transcription factor occupancy data to learn gene regulatory programs that predict the differential expression of target genes. Instead of using clustering or correlation of expression profiles to infer regulatory relationships, MEDUSA determines condition-specific regulators and discovers regulatory motifs that mediate the regulation of target genes. In this way, MEDUSA meaningfully models biological mechanisms of transcriptional regulation. MEDUSA solves the problem of predicting the differential (up/down) expression of target genes by using boosting, a technique from statistical learning, which helps to avoid overfitting as the algorithm searches through the high-dimensional space of potential regulators and sequence motifs. Experimental results demonstrate that MEDUSA achieves high prediction accuracy on held-out experiments (test data), that is, data not seen in training. We also present context-specific analysis of MEDUSA regulatory programs for DNA damage and hypoxia, demonstrating that MEDUSA identifies key regulators and motifs in these processes. A central challenge in the field is the difficulty of validating reverse-engineered networks in the absence of a gold standard. Our approach of learning regulatory programs provides at least a partial solution for the problem: MEDUSA's prediction accuracy on held-out data gives a concrete and statistically sound way to validate how well the algorithm performs. With MEDUSA, statistical validation becomes a prerequisite for hypothesis generation and network building rather than a secondary consideration.

  14. Fast and accurate predictions of covalent bonds in chemical space

    NASA Astrophysics Data System (ADS)

    Chang, K. Y. Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O. Anatole

    2016-05-01

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (˜1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H 2+ . Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  15. Fast and accurate predictions of covalent bonds in chemical space.

    PubMed

    Chang, K Y Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O Anatole

    2016-05-07

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (∼1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H2 (+). Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  16. Accurate Prediction of One-Dimensional Protein Structure Features Using SPINE-X.

    PubMed

    Faraggi, Eshel; Kloczkowski, Andrzej

    2017-01-01

    Accurate prediction of protein secondary structure and other one-dimensional structure features is essential for accurate sequence alignment, three-dimensional structure modeling, and function prediction. SPINE-X is a software package to predict secondary structure as well as accessible surface area and dihedral angles ϕ and ψ. For secondary structure SPINE-X achieves an accuracy of between 81 and 84 % depending on the dataset and choice of tests. The Pearson correlation coefficient for accessible surface area prediction is 0.75 and the mean absolute error from the ϕ and ψ dihedral angles are 20(∘) and 33(∘), respectively. The source code and a Linux executables for SPINE-X are available from Research and Information Systems at http://mamiris.com .

  17. Clarifying types of uncertainty: when are models accurate, and uncertainties small?

    PubMed

    Cox, Louis Anthony Tony

    2011-10-01

    Professor Aven has recently noted the importance of clarifying the meaning of terms such as "scientific uncertainty" for use in risk management and policy decisions, such as when to trigger application of the precautionary principle. This comment examines some fundamental conceptual challenges for efforts to define "accurate" models and "small" input uncertainties by showing that increasing uncertainty in model inputs may reduce uncertainty in model outputs; that even correct models with "small" input uncertainties need not yield accurate or useful predictions for quantities of interest in risk management (such as the duration of an epidemic); and that accurate predictive models need not be accurate causal models.

  18. Can numerical simulations accurately predict hydrodynamic instabilities in liquid films?

    NASA Astrophysics Data System (ADS)

    Denner, Fabian; Charogiannis, Alexandros; Pradas, Marc; van Wachem, Berend G. M.; Markides, Christos N.; Kalliadasis, Serafim

    2014-11-01

    Understanding the dynamics of hydrodynamic instabilities in liquid film flows is an active field of research in fluid dynamics and non-linear science in general. Numerical simulations offer a powerful tool to study hydrodynamic instabilities in film flows and can provide deep insights into the underlying physical phenomena. However, the direct comparison of numerical results and experimental results is often hampered by several reasons. For instance, in numerical simulations the interface representation is problematic and the governing equations and boundary conditions may be oversimplified, whereas in experiments it is often difficult to extract accurate information on the fluid and its behavior, e.g. determine the fluid properties when the liquid contains particles for PIV measurements. In this contribution we present the latest results of our on-going, extensive study on hydrodynamic instabilities in liquid film flows, which includes direct numerical simulations, low-dimensional modelling as well as experiments. The major focus is on wave regimes, wave height and wave celerity as a function of Reynolds number and forcing frequency of a falling liquid film. Specific attention is paid to the differences in numerical and experimental results and the reasons for these differences. The authors are grateful to the EPSRC for their financial support (Grant EP/K008595/1).

  19. 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.

  20. 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.

    2016-12-01

    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.

  1. Accurate prediction of adsorption energies on graphene, using a dispersion-corrected semiempirical method including solvation.

    PubMed

    Vincent, Mark A; Hillier, Ian H

    2014-08-25

    The accurate prediction of the adsorption energies of unsaturated molecules on graphene in the presence of water is essential for the design of molecules that can modify its properties and that can aid its processability. We here show that a semiempirical MO method corrected for dispersive interactions (PM6-DH2) can predict the adsorption energies of unsaturated hydrocarbons and the effect of substitution on these values to an accuracy comparable to DFT values and in good agreement with the experiment. The adsorption energies of TCNE, TCNQ, and a number of sulfonated pyrenes are also predicted, along with the effect of hydration using the COSMO model.

  2. Change in BMI Accurately Predicted by Social Exposure to Acquaintances

    PubMed Central

    Oloritun, Rahman O.; Ouarda, Taha B. M. J.; Moturu, Sai; Madan, Anmol; Pentland, Alex (Sandy); Khayal, Inas

    2013-01-01

    Research has mostly focused on obesity and not on processes of BMI change more generally, although these may be key factors that lead to obesity. Studies have suggested that obesity is affected by social ties. However these studies used survey based data collection techniques that may be biased toward select only close friends and relatives. In this study, mobile phone sensing techniques were used to routinely capture social interaction data in an undergraduate dorm. By automating the capture of social interaction data, the limitations of self-reported social exposure data are avoided. This study attempts to understand and develop a model that best describes the change in BMI using social interaction data. We evaluated a cohort of 42 college students in a co-located university dorm, automatically captured via mobile phones and survey based health-related information. We determined the most predictive variables for change in BMI using the least absolute shrinkage and selection operator (LASSO) method. The selected variables, with gender, healthy diet category, and ability to manage stress, were used to build multiple linear regression models that estimate the effect of exposure and individual factors on change in BMI. We identified the best model using Akaike Information Criterion (AIC) and R2. This study found a model that explains 68% (p<0.0001) of the variation in change in BMI. The model combined social interaction data, especially from acquaintances, and personal health-related information to explain change in BMI. This is the first study taking into account both interactions with different levels of social interaction and personal health-related information. Social interactions with acquaintances accounted for more than half the variation in change in BMI. This suggests the importance of not only individual health information but also the significance of social interactions with people we are exposed to, even people we may not consider as close friends. PMID

  3. Generating highly accurate prediction hypotheses through collaborative ensemble learning

    PubMed Central

    Arsov, Nino; Pavlovski, Martin; Basnarkov, Lasko; Kocarev, Ljupco

    2017-01-01

    Ensemble generation is a natural and convenient way of achieving better generalization performance of learning algorithms by gathering their predictive capabilities. Here, we nurture the idea of ensemble-based learning by combining bagging and boosting for the purpose of binary classification. Since the former improves stability through variance reduction, while the latter ameliorates overfitting, the outcome of a multi-model that combines both strives toward a comprehensive net-balancing of the bias-variance trade-off. To further improve this, we alter the bagged-boosting scheme by introducing collaboration between the multi-model’s constituent learners at various levels. This novel stability-guided classification scheme is delivered in two flavours: during or after the boosting process. Applied among a crowd of Gentle Boost ensembles, the ability of the two suggested algorithms to generalize is inspected by comparing them against Subbagging and Gentle Boost on various real-world datasets. In both cases, our models obtained a 40% generalization error decrease. But their true ability to capture details in data was revealed through their application for protein detection in texture analysis of gel electrophoresis images. They achieve improved performance of approximately 0.9773 AUROC when compared to the AUROC of 0.9574 obtained by an SVM based on recursive feature elimination. PMID:28304378

  4. Generating highly accurate prediction hypotheses through collaborative ensemble learning

    NASA Astrophysics Data System (ADS)

    Arsov, Nino; Pavlovski, Martin; Basnarkov, Lasko; Kocarev, Ljupco

    2017-03-01

    Ensemble generation is a natural and convenient way of achieving better generalization performance of learning algorithms by gathering their predictive capabilities. Here, we nurture the idea of ensemble-based learning by combining bagging and boosting for the purpose of binary classification. Since the former improves stability through variance reduction, while the latter ameliorates overfitting, the outcome of a multi-model that combines both strives toward a comprehensive net-balancing of the bias-variance trade-off. To further improve this, we alter the bagged-boosting scheme by introducing collaboration between the multi-model’s constituent learners at various levels. This novel stability-guided classification scheme is delivered in two flavours: during or after the boosting process. Applied among a crowd of Gentle Boost ensembles, the ability of the two suggested algorithms to generalize is inspected by comparing them against Subbagging and Gentle Boost on various real-world datasets. In both cases, our models obtained a 40% generalization error decrease. But their true ability to capture details in data was revealed through their application for protein detection in texture analysis of gel electrophoresis images. They achieve improved performance of approximately 0.9773 AUROC when compared to the AUROC of 0.9574 obtained by an SVM based on recursive feature elimination.

  5. An Overview of Practical Applications of Protein Disorder Prediction and Drive for Faster, More Accurate Predictions

    PubMed Central

    Deng, Xin; Gumm, Jordan; Karki, Suman; Eickholt, Jesse; Cheng, Jianlin

    2015-01-01

    Protein disordered regions are segments of a protein chain that do not adopt a stable structure. Thus far, a variety of protein disorder prediction methods have been developed and have been widely used, not only in traditional bioinformatics domains, including protein structure prediction, protein structure determination and function annotation, but also in many other biomedical fields. The relationship between intrinsically-disordered proteins and some human diseases has played a significant role in disorder prediction in disease identification and epidemiological investigations. Disordered proteins can also serve as potential targets for drug discovery with an emphasis on the disordered-to-ordered transition in the disordered binding regions, and this has led to substantial research in drug discovery or design based on protein disordered region prediction. Furthermore, protein disorder prediction has also been applied to healthcare by predicting the disease risk of mutations in patients and studying the mechanistic basis of diseases. As the applications of disorder prediction increase, so too does the need to make quick and accurate predictions. To fill this need, we also present a new approach to predict protein residue disorder using wide sequence windows that is applicable on the genomic scale. PMID:26198229

  6. An Overview of Practical Applications of Protein Disorder Prediction and Drive for Faster, More Accurate Predictions.

    PubMed

    Deng, Xin; Gumm, Jordan; Karki, Suman; Eickholt, Jesse; Cheng, Jianlin

    2015-07-07

    Protein disordered regions are segments of a protein chain that do not adopt a stable structure. Thus far, a variety of protein disorder prediction methods have been developed and have been widely used, not only in traditional bioinformatics domains, including protein structure prediction, protein structure determination and function annotation, but also in many other biomedical fields. The relationship between intrinsically-disordered proteins and some human diseases has played a significant role in disorder prediction in disease identification and epidemiological investigations. Disordered proteins can also serve as potential targets for drug discovery with an emphasis on the disordered-to-ordered transition in the disordered binding regions, and this has led to substantial research in drug discovery or design based on protein disordered region prediction. Furthermore, protein disorder prediction has also been applied to healthcare by predicting the disease risk of mutations in patients and studying the mechanistic basis of diseases. As the applications of disorder prediction increase, so too does the need to make quick and accurate predictions. To fill this need, we also present a new approach to predict protein residue disorder using wide sequence windows that is applicable on the genomic scale.

  7. Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter

    PubMed Central

    Samsudin, Firdaus; Parker, Joanne L.; Sansom, Mark S.P.; Newstead, Simon; Fowler, Philip W.

    2016-01-01

    Summary Membrane transporters are critical modulators of drug pharmacokinetics, efficacy, and safety. One example is the proton-dependent oligopeptide transporter PepT1, also known as SLC15A1, which is responsible for the uptake of the β-lactam antibiotics and various peptide-based prodrugs. In this study, we modeled the binding of various peptides to a bacterial homolog, PepTSt, and evaluated a range of computational methods for predicting the free energy of binding. Our results show that a hybrid approach (endpoint methods to classify peptides into good and poor binders and a theoretically exact method for refinement) is able to accurately predict affinities, which we validated using proteoliposome transport assays. Applying the method to a homology model of PepT1 suggests that the approach requires a high-quality structure to be accurate. Our study provides a blueprint for extending these computational methodologies to other pharmaceutically important transporter families. PMID:27028887

  8. The MIDAS touch for Accurately Predicting the Stress-Strain Behavior of Tantalum

    SciTech Connect

    Jorgensen, S.

    2016-03-02

    Testing the behavior of metals in extreme environments is not always feasible, so material scientists use models to try and predict the behavior. To achieve accurate results it is necessary to use the appropriate model and material-specific parameters. This research evaluated the performance of six material models available in the MIDAS database [1] to determine at which temperatures and strain-rates they perform best, and to determine to which experimental data their parameters were optimized. Additionally, parameters were optimized for the Johnson-Cook model using experimental data from Lassila et al [2].

  9. Prediction of Preoperative Anxiety in Children: Who is Most Accurate?

    PubMed Central

    MacLaren, Jill E.; Thompson, Caitlin; Weinberg, Megan; Fortier, Michelle A.; Morrison, Debra E.; Perret, Danielle; Kain, Zeev N.

    2009-01-01

    Background In this investigation, we sought to assess the ability of pediatric attending anesthesiologists, resident anesthesiologists and mothers to predict anxiety during induction of anesthesia in 2 to 16-year-old children (n=125). Methods Anesthesiologists and mothers provided predictions using a visual analog scale and children's anxiety was assessed using a valid behavior observation tool the Modified Yale Preoperative Anxiety Scale (mYPAS). All mothers were present during anesthetic induction and no child received sedative premedication. Correlational analyses were conducted. Results A total of 125 children aged 2 to 16 years, their mothers, and their attending pediatric anesthesiologists and resident anesthesiologists were studied. Correlational analyses revealed significant associations between attending predictions and child anxiety at induction (rs= 0.38, p<0.001). Resident anesthesiologist and mother predictions were not significantly related to children's anxiety during induction (rs = 0.01 and 0.001, respectively). In terms of accuracy of prediction, 47.2% of predictions made by attending anesthesiologists were within one standard deviation of the observed anxiety exhibited by the child, and 70.4% of predictions were within 2 standard deviations. Conclusions We conclude that attending anesthesiologists who practice in pediatric settings are better than mothers in predicting the anxiety of children during induction of anesthesia. While this finding has significant clinical implications, it is unclear if it can be extended to attending anesthesiologists whose practice is not mostly pediatric anesthesia. PMID:19448201

  10. Accurate SHAPE-directed RNA secondary structure modeling, including pseudoknots

    PubMed Central

    Hajdin, Christine E.; Bellaousov, Stanislav; Huggins, Wayne; Leonard, Christopher W.; Mathews, David H.; Weeks, Kevin M.

    2013-01-01

    A pseudoknot forms in an RNA when nucleotides in a loop pair with a region outside the helices that close the loop. Pseudoknots occur relatively rarely in RNA but are highly overrepresented in functionally critical motifs in large catalytic RNAs, in riboswitches, and in regulatory elements of viruses. Pseudoknots are usually excluded from RNA structure prediction algorithms. When included, these pairings are difficult to model accurately, especially in large RNAs, because allowing this structure dramatically increases the number of possible incorrect folds and because it is difficult to search the fold space for an optimal structure. We have developed a concise secondary structure modeling approach that combines SHAPE (selective 2′-hydroxyl acylation analyzed by primer extension) experimental chemical probing information and a simple, but robust, energy model for the entropic cost of single pseudoknot formation. Structures are predicted with iterative refinement, using a dynamic programming algorithm. This melded experimental and thermodynamic energy function predicted the secondary structures and the pseudoknots for a set of 21 challenging RNAs of known structure ranging in size from 34 to 530 nt. On average, 93% of known base pairs were predicted, and all pseudoknots in well-folded RNAs were identified. PMID:23503844

  11. Hash: a Program to Accurately Predict Protein Hα Shifts from Neighboring Backbone Shifts3

    PubMed Central

    Zeng, Jianyang; Zhou, Pei; Donald, Bruce Randall

    2012-01-01

    Chemical shifts provide not only peak identities for analyzing NMR data, but also an important source of conformational information for studying protein structures. Current structural studies requiring Hα chemical shifts suffer from the following limitations. (1) For large proteins, the Hα chemical shifts can be difficult to assign using conventional NMR triple-resonance experiments, mainly due to the fast transverse relaxation rate of Cα that restricts the signal sensitivity. (2) Previous chemical shift prediction approaches either require homologous models with high sequence similarity or rely heavily on accurate backbone and side-chain structural coordinates. When neither sequence homologues nor structural coordinates are available, we must resort to other information to predict Hα chemical shifts. Predicting accurate Hα chemical shifts using other obtainable information, such as the chemical shifts of nearby backbone atoms (i.e., adjacent atoms in the sequence), can remedy the above dilemmas, and hence advance NMR-based structural studies of proteins. By specifically exploiting the dependencies on chemical shifts of nearby backbone atoms, we propose a novel machine learning algorithm, called Hash, to predict Hα chemical shifts. Hash combines a new fragment-based chemical shift search approach with a non-parametric regression model, called the generalized additive model, to effectively solve the prediction problem. We demonstrate that the chemical shifts of nearby backbone atoms provide a reliable source of information for predicting accurate Hα chemical shifts. Our testing results on different possible combinations of input data indicate that Hash has a wide rage of potential NMR applications in structural and biological studies of proteins. PMID:23242797

  12. Accurate prediction of the linear viscoelastic properties of highly entangled mono and bidisperse polymer melts.

    PubMed

    Stephanou, Pavlos S; Mavrantzas, Vlasis G

    2014-06-07

    We present a hierarchical computational methodology which permits the accurate prediction of the linear viscoelastic properties of entangled polymer melts directly from the chemical structure, chemical composition, and molecular architecture of the constituent chains. The method entails three steps: execution of long molecular dynamics simulations with moderately entangled polymer melts, self-consistent mapping of the accumulated trajectories onto a tube model and parameterization or fine-tuning of the model on the basis of detailed simulation data, and use of the modified tube model to predict the linear viscoelastic properties of significantly higher molecular weight (MW) melts of the same polymer. Predictions are reported for the zero-shear-rate viscosity η0 and the spectra of storage G'(ω) and loss G″(ω) moduli for several mono and bidisperse cis- and trans-1,4 polybutadiene melts as well as for their MW dependence, and are found to be in remarkable agreement with experimentally measured rheological data.

  13. Is Three-Dimensional Soft Tissue Prediction by Software Accurate?

    PubMed

    Nam, Ki-Uk; Hong, Jongrak

    2015-11-01

    The authors assessed whether virtual surgery, performed with a soft tissue prediction program, could correctly simulate the actual surgical outcome, focusing on soft tissue movement. Preoperative and postoperative computed tomography (CT) data for 29 patients, who had undergone orthognathic surgery, were obtained and analyzed using the Simplant Pro software. The program made a predicted soft tissue image (A) based on presurgical CT data. After the operation, we obtained actual postoperative CT data and an actual soft tissue image (B) was generated. Finally, the 2 images (A and B) were superimposed and analyzed differences between the A and B. Results were grouped in 2 classes: absolute values and vector values. In the absolute values, the left mouth corner was the most significant error point (2.36 mm). The right mouth corner (2.28 mm), labrale inferius (2.08 mm), and the pogonion (2.03 mm) also had significant errors. In vector values, prediction of the right-left side had a left-sided tendency, the superior-inferior had a superior tendency, and the anterior-posterior showed an anterior tendency. As a result, with this program, the position of points tended to be located more left, anterior, and superior than the "real" situation. There is a need to improve the prediction accuracy for soft tissue images. Such software is particularly valuable in predicting craniofacial soft tissues landmarks, such as the pronasale. With this software, landmark positions were most inaccurate in terms of anterior-posterior predictions.

  14. Accurate perception of negative emotions predicts functional capacity in schizophrenia.

    PubMed

    Abram, Samantha V; Karpouzian, Tatiana M; Reilly, James L; Derntl, Birgit; Habel, Ute; Smith, Matthew J

    2014-04-30

    Several studies suggest facial affect perception (FAP) deficits in schizophrenia are linked to poorer social functioning. However, whether reduced functioning is associated with inaccurate perception of specific emotional valence or a global FAP impairment remains unclear. The present study examined whether impairment in the perception of specific emotional valences (positive, negative) and neutrality were uniquely associated with social functioning, using a multimodal social functioning battery. A sample of 59 individuals with schizophrenia and 41 controls completed a computerized FAP task, and measures of functional capacity, social competence, and social attainment. Participants also underwent neuropsychological testing and symptom assessment. Regression analyses revealed that only accurately perceiving negative emotions explained significant variance (7.9%) in functional capacity after accounting for neurocognitive function and symptoms. Partial correlations indicated that accurately perceiving anger, in particular, was positively correlated with functional capacity. FAP for positive, negative, or neutral emotions were not related to social competence or social attainment. Our findings were consistent with prior literature suggesting negative emotions are related to functional capacity in schizophrenia. Furthermore, the observed relationship between perceiving anger and performance of everyday living skills is novel and warrants further exploration.

  15. Towards Accurate Ab Initio Predictions of the Spectrum of Methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

  16. Accurate Theoretical Prediction of the Properties of Energetic Materials

    DTIC Science & Technology

    2007-11-02

    calculations (e.g. Cheetah ). 8. Sensitivity. The structure prediction and lattice potential work will serve as a platform to examine impact/shock...nitromethane molecules. (In an extension of the present work, we will freeze the internal coordinates of the molecules and assess the extent to which the

  17. Standardized EEG interpretation accurately predicts prognosis after cardiac arrest

    PubMed Central

    Rossetti, Andrea O.; van Rootselaar, Anne-Fleur; Wesenberg Kjaer, Troels; Horn, Janneke; Ullén, Susann; Friberg, Hans; Nielsen, Niklas; Rosén, Ingmar; Åneman, Anders; Erlinge, David; Gasche, Yvan; Hassager, Christian; Hovdenes, Jan; Kjaergaard, Jesper; Kuiper, Michael; Pellis, Tommaso; Stammet, Pascal; Wanscher, Michael; Wetterslev, Jørn; Wise, Matt P.; Cronberg, Tobias

    2016-01-01

    Objective: To identify reliable predictors of outcome in comatose patients after cardiac arrest using a single routine EEG and standardized interpretation according to the terminology proposed by the American Clinical Neurophysiology Society. Methods: In this cohort study, 4 EEG specialists, blinded to outcome, evaluated prospectively recorded EEGs in the Target Temperature Management trial (TTM trial) that randomized patients to 33°C vs 36°C. Routine EEG was performed in patients still comatose after rewarming. EEGs were classified into highly malignant (suppression, suppression with periodic discharges, burst-suppression), malignant (periodic or rhythmic patterns, pathological or nonreactive background), and benign EEG (absence of malignant features). Poor outcome was defined as best Cerebral Performance Category score 3–5 until 180 days. Results: Eight TTM sites randomized 202 patients. EEGs were recorded in 103 patients at a median 77 hours after cardiac arrest; 37% had a highly malignant EEG and all had a poor outcome (specificity 100%, sensitivity 50%). Any malignant EEG feature had a low specificity to predict poor prognosis (48%) but if 2 malignant EEG features were present specificity increased to 96% (p < 0.001). Specificity and sensitivity were not significantly affected by targeted temperature or sedation. A benign EEG was found in 1% of the patients with a poor outcome. Conclusions: Highly malignant EEG after rewarming reliably predicted poor outcome in half of patients without false predictions. An isolated finding of a single malignant feature did not predict poor outcome whereas a benign EEG was highly predictive of a good outcome. PMID:26865516

  18. Fast and Accurate Circuit Design Automation through Hierarchical Model Switching.

    PubMed

    Huynh, Linh; Tagkopoulos, Ilias

    2015-08-21

    In computer-aided biological design, the trifecta of characterized part libraries, accurate models and optimal design parameters is crucial for producing reliable designs. As the number of parts and model complexity increase, however, it becomes exponentially more difficult for any optimization method to search the solution space, hence creating a trade-off that hampers efficient design. To address this issue, we present a hierarchical computer-aided design architecture that uses a two-step approach for biological design. First, a simple model of low computational complexity is used to predict circuit behavior and assess candidate circuit branches through branch-and-bound methods. Then, a complex, nonlinear circuit model is used for a fine-grained search of the reduced solution space, thus achieving more accurate results. Evaluation with a benchmark of 11 circuits and a library of 102 experimental designs with known characterization parameters demonstrates a speed-up of 3 orders of magnitude when compared to other design methods that provide optimality guarantees.

  19. How Accurately Can We Predict Eclipses for Algol? (Poster abstract)

    NASA Astrophysics Data System (ADS)

    Turner, D.

    2016-06-01

    (Abstract only) beta Persei, or Algol, is a very well known eclipsing binary system consisting of a late B-type dwarf that is regularly eclipsed by a GK subgiant every 2.867 days. Eclipses, which last about 8 hours, are regular enough that predictions for times of minima are published in various places, Sky & Telescope magazine and The Observer's Handbook, for example. But eclipse minimum lasts for less than a half hour, whereas subtle mistakes in the current ephemeris for the star can result in predictions that are off by a few hours or more. The Algol system is fairly complex, with the Algol A and Algol B eclipsing system also orbited by Algol C with an orbital period of nearly 2 years. Added to that are complex long-term O-C variations with a periodicity of almost two centuries that, although suggested by Hoffmeister to be spurious, fit the type of light travel time variations expected for a fourth star also belonging to the system. The AB sub-system also undergoes mass transfer events that add complexities to its O-C behavior. Is it actually possible to predict precise times of eclipse minima for Algol months in advance given such complications, or is it better to encourage ongoing observations of the star so that O-C variations can be tracked in real time?

  20. A quick accurate model of nozzle backflow

    NASA Technical Reports Server (NTRS)

    Kuharski, R. A.

    1991-01-01

    Backflow from nozzles is a major source of contamination on spacecraft. If the craft contains any exposed high voltages, the neutral density produced by the nozzles in the vicinity of the craft needs to be known in order to assess the possibility of Paschen breakdown or the probability of sheath ionization around a region of the craft that collects electrons for the plasma. A model for backflow has been developed for incorporation into the Environment-Power System Analysis Tool (EPSAT) which quickly estimates both the magnitude of the backflow and the species makeup of the flow. By combining the backflow model with the Simons (1972) model for continuum flow it is possible to quickly estimate the density of each species from a nozzle at any position in space. The model requires only a few physical parameters of the nozzle and the gas as inputs and is therefore ideal for engineering applications.

  1. Accurate spectral modeling for infrared radiation

    NASA Technical Reports Server (NTRS)

    Tiwari, S. N.; Gupta, S. K.

    1977-01-01

    Direct line-by-line integration and quasi-random band model techniques are employed to calculate the spectral transmittance and total band absorptance of 4.7 micron CO, 4.3 micron CO2, 15 micron CO2, and 5.35 micron NO bands. Results are obtained for different pressures, temperatures, and path lengths. These are compared with available theoretical and experimental investigations. For each gas, extensive tabulations of results are presented for comparative purposes. In almost all cases, line-by-line results are found to be in excellent agreement with the experimental values. The range of validity of other models and correlations are discussed.

  2. Modeling and Prediction Overview

    SciTech Connect

    Ermak, D L

    2002-10-18

    Effective preparation for and response to the release of toxic materials into the atmosphere hinges on accurate predictions of the dispersion pathway, concentration, and ultimate fate of the chemical or biological agent. Of particular interest is the threat to civilian populations within major urban areas, which are likely targets for potential attacks. The goals of the CBNP Modeling and Prediction area are: (1) Development of a suite of validated, multi-scale, atmospheric transport and fate modeling capabilities for chemical and biological agent releases within the complex urban environment; (2) Integration of these models and related user tools into operational emergency response systems. Existing transport and fate models are being adapted to treat the complex atmospheric flows within and around structures (e.g., buildings, subway systems, urban areas) and over terrain. Relevant source terms and the chemical and physical behavior of gas- and particle-phase species (e.g., losses due to deposition, bio-agent viability, degradation) are also being developed and incorporated into the models. Model validation is performed using both laboratory and field data. CBNP is producing and testing a suite of models with differing levels of complexity and fidelity to address the full range of user needs and applications. Lumped-parameter transport models are being developed for subway systems and building interiors, supplemented by the use of computational fluid dynamics (CFD) models to describe the circulation within large, open spaces such as auditoriums. Both sophisticated CFD transport models and simpler fast-response models are under development to treat the complex flow around individual structures and arrays of buildings. Urban parameterizations are being incorporated into regional-scale weather forecast, meteorological data assimilation, and dispersion models for problems involving larger-scale urban and suburban areas. Source term and dose response models are being

  3. Objective criteria accurately predict amputation following lower extremity trauma.

    PubMed

    Johansen, K; Daines, M; Howey, T; Helfet, D; Hansen, S T

    1990-05-01

    MESS (Mangled Extremity Severity Score) is a simple rating scale for lower extremity trauma, based on skeletal/soft-tissue damage, limb ischemia, shock, and age. Retrospective analysis of severe lower extremity injuries in 25 trauma victims demonstrated a significant difference between MESS values for 17 limbs ultimately salvaged (mean, 4.88 +/- 0.27) and nine requiring amputation (mean, 9.11 +/- 0.51) (p less than 0.01). A prospective trial of MESS in lower extremity injuries managed at two trauma centers again demonstrated a significant difference between MESS values of 14 salvaged (mean, 4.00 +/- 0.28) and 12 doomed (mean, 8.83 +/- 0.53) limbs (p less than 0.01). In both the retrospective survey and the prospective trial, a MESS value greater than or equal to 7 predicted amputation with 100% accuracy. MESS may be useful in selecting trauma victims whose irretrievably injured lower extremities warrant primary amputation.

  4. Accurate predictions for the production of vaporized water

    SciTech Connect

    Morin, E.; Montel, F.

    1995-12-31

    The production of water vaporized in the gas phase is controlled by the local conditions around the wellbore. The pressure gradient applied to the formation creates a sharp increase of the molar water content in the hydrocarbon phase approaching the well; this leads to a drop in the pore water saturation around the wellbore. The extent of the dehydrated zone which is formed is the key controlling the bottom-hole content of vaporized water. The maximum water content in the hydrocarbon phase at a given pressure, temperature and salinity is corrected by capillarity or adsorption phenomena depending on the actual water saturation. Describing the mass transfer of the water between the hydrocarbon phases and the aqueous phase into the tubing gives a clear idea of vaporization effects on the formation of scales. Field example are presented for gas fields with temperatures ranging between 140{degrees}C and 180{degrees}C, where water vaporization effects are significant. Conditions for salt plugging in the tubing are predicted.

  5. Accurate Theoretical Predictions of the Properties of Energetic Materials

    DTIC Science & Technology

    2008-09-18

    collisionally induce a decomposition reaction at a liquid surface. (Given the paucity of full reactive potential functions that describe dissociation to...the correct structurally relaxed products, we believe that the diatomic model system at least provides a test of whether dissociation might be...and that the probability that the surface species will undergo a collision that leads to direct excitation of the diatomic above its bond dissociation

  6. Highly Accurate Structure-Based Prediction of HIV-1 Coreceptor Usage Suggests Intermolecular Interactions Driving Tropism.

    PubMed

    Kieslich, Chris A; Tamamis, Phanourios; Guzman, Yannis A; Onel, Melis; Floudas, Christodoulos A

    2016-01-01

    HIV-1 entry into host cells is mediated by interactions between the V3-loop of viral glycoprotein gp120 and chemokine receptor CCR5 or CXCR4, collectively known as HIV-1 coreceptors. Accurate genotypic prediction of coreceptor usage is of significant clinical interest and determination of the factors driving tropism has been the focus of extensive study. We have developed a method based on nonlinear support vector machines to elucidate the interacting residue pairs driving coreceptor usage and provide highly accurate coreceptor usage predictions. Our models utilize centroid-centroid interaction energies from computationally derived structures of the V3-loop:coreceptor complexes as primary features, while additional features based on established rules regarding V3-loop sequences are also investigated. We tested our method on 2455 V3-loop sequences of various lengths and subtypes, and produce a median area under the receiver operator curve of 0.977 based on 500 runs of 10-fold cross validation. Our study is the first to elucidate a small set of specific interacting residue pairs between the V3-loop and coreceptors capable of predicting coreceptor usage with high accuracy across major HIV-1 subtypes. The developed method has been implemented as a web tool named CRUSH, CoReceptor USage prediction for HIV-1, which is available at http://ares.tamu.edu/CRUSH/.

  7. IDSite: An accurate approach to predict P450-mediated drug metabolism

    PubMed Central

    Li, Jianing; Schneebeli, Severin T.; Bylund, Joseph; Farid, Ramy; Friesner, Richard A.

    2011-01-01

    Accurate prediction of drug metabolism is crucial for drug design. Since a large majority of drugs metabolism involves P450 enzymes, we herein describe a computational approach, IDSite, to predict P450-mediated drug metabolism. To model induced-fit effects, IDSite samples the conformational space with flexible docking in Glide followed by two refinement stages using the Protein Local Optimization Program (PLOP). Sites of metabolism (SOMs) are predicted according to a physical-based score that evaluates the potential of atoms to react with the catalytic iron center. As a preliminary test, we present in this paper the prediction of hydroxylation and O-dealkylation sites mediated by CYP2D6 using two different models: a physical-based simulation model, and a modification of this model in which a small number of parameters are fit to a training set. Without fitting any parameters to experimental data, the Physical IDSite scoring recovers 83% of the experimental observations for 56 compounds with a very low false positive rate. With only 4 fitted parameters, the Fitted IDSite was trained with the subset of 36 compounds and successfully applied to the other 20 compounds, recovering 94% of the experimental observations with high sensitivity and specificity for both sets. PMID:22247702

  8. Generating Facial Expressions Using an Anatomically Accurate Biomechanical Model.

    PubMed

    Wu, Tim; Hung, Alice; Mithraratne, Kumar

    2014-11-01

    This paper presents a computational framework for modelling the biomechanics of human facial expressions. A detailed high-order (Cubic-Hermite) finite element model of the human head was constructed using anatomical data segmented from magnetic resonance images. The model includes a superficial soft-tissue continuum consisting of skin, the subcutaneous layer and the superficial Musculo-Aponeurotic system. Embedded within this continuum mesh, are 20 pairs of facial muscles which drive facial expressions. These muscles were treated as transversely-isotropic and their anatomical geometries and fibre orientations were accurately depicted. In order to capture the relative composition of muscles and fat, material heterogeneity was also introduced into the model. Complex contact interactions between the lips, eyelids, and between superficial soft tissue continuum and deep rigid skeletal bones were also computed. In addition, this paper investigates the impact of incorporating material heterogeneity and contact interactions, which are often neglected in similar studies. Four facial expressions were simulated using the developed model and the results were compared with surface data obtained from a 3D structured-light scanner. Predicted expressions showed good agreement with the experimental data.

  9. Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH).

    PubMed

    Sengupta, Arkajyoti; Raghavachari, Krishnan

    2014-10-14

    Accurate modeling of the chemical reactions in many diverse areas such as combustion, photochemistry, or atmospheric chemistry strongly depends on the availability of thermochemical information of the radicals involved. However, accurate thermochemical investigations of radical systems using state of the art composite methods have mostly been restricted to the study of hydrocarbon radicals of modest size. In an alternative approach, systematic error-canceling thermochemical hierarchy of reaction schemes can be applied to yield accurate results for such systems. In this work, we have extended our connectivity-based hierarchy (CBH) method to the investigation of radical systems. We have calibrated our method using a test set of 30 medium sized radicals to evaluate their heats of formation. The CBH-rad30 test set contains radicals containing diverse functional groups as well as cyclic systems. We demonstrate that the sophisticated error-canceling isoatomic scheme (CBH-2) with modest levels of theory is adequate to provide heats of formation accurate to ∼1.5 kcal/mol. Finally, we predict heats of formation of 19 other large and medium sized radicals for which the accuracy of available heats of formation are less well-known.

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

    PubMed

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O Anatole; Müller, Klaus-Robert; Tkatchenko, Alexandre

    2015-06-18

    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.

  11. 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

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

    SciTech Connect

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O. Anatole; Müller, Klaus -Robert; Tkatchenko, Alexandre

    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 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. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.

  13. Accurate prediction of severe allergic reactions by a small set of environmental parameters (NDVI, temperature).

    PubMed

    Notas, George; Bariotakis, Michail; Kalogrias, Vaios; Andrianaki, Maria; Azariadis, Kalliopi; Kampouri, Errika; Theodoropoulou, Katerina; Lavrentaki, Katerina; Kastrinakis, Stelios; Kampa, Marilena; Agouridakis, Panagiotis; Pirintsos, Stergios; Castanas, Elias

    2015-01-01

    Severe allergic reactions of unknown etiology,necessitating a hospital visit, have an important impact in the life of affected individuals and impose a major economic burden to societies. The prediction of clinically severe allergic reactions would be of great importance, but current attempts have been limited by the lack of a well-founded applicable methodology and the wide spatiotemporal distribution of allergic reactions. The valid prediction of severe allergies (and especially those needing hospital treatment) in a region, could alert health authorities and implicated individuals to take appropriate preemptive measures. In the present report we have collecterd visits for serious allergic reactions of unknown etiology from two major hospitals in the island of Crete, for two distinct time periods (validation and test sets). We have used the Normalized Difference Vegetation Index (NDVI), a satellite-based, freely available measurement, which is an indicator of live green vegetation at a given geographic area, and a set of meteorological data to develop a model capable of describing and predicting severe allergic reaction frequency. Our analysis has retained NDVI and temperature as accurate identifiers and predictors of increased hospital severe allergic reactions visits. Our approach may contribute towards the development of satellite-based modules, for the prediction of severe allergic reactions in specific, well-defined geographical areas. It could also probably be used for the prediction of other environment related diseases and conditions.

  14. Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons

    SciTech Connect

    Ihm, Yungok; Cooper, Valentino R; Gallego, Nidia C; Contescu, Cristian I; Morris, James R

    2014-01-01

    We demonstrate a successful, efficient framework for predicting gas adsorption properties in real materials based on first-principles calculations, with a specific comparison of experiment and theory for methane adsorption in activated carbons. These carbon materials have different pore size distributions, leading to a variety of uptake characteristics. Utilizing these distributions, we accurately predict experimental uptakes and heats of adsorption without empirical potentials or lengthy simulations. We demonstrate that materials with smaller pores have higher heats of adsorption, leading to a higher gas density in these pores. This pore-size dependence must be accounted for, in order to predict and understand the adsorption behavior. The theoretical approach combines: (1) ab initio calculations with a van der Waals density functional to determine adsorbent-adsorbate interactions, and (2) a thermodynamic method that predicts equilibrium adsorption densities by directly incorporating the calculated potential energy surface in a slit pore model. The predicted uptake at P=20 bar and T=298 K is in excellent agreement for all five activated carbon materials used. This approach uses only the pore-size distribution as an input, with no fitting parameters or empirical adsorbent-adsorbate interactions, and thus can be easily applied to other adsorbent-adsorbate combinations.

  15. Accurate Prediction of Severe Allergic Reactions by a Small Set of Environmental Parameters (NDVI, Temperature)

    PubMed Central

    Andrianaki, Maria; Azariadis, Kalliopi; Kampouri, Errika; Theodoropoulou, Katerina; Lavrentaki, Katerina; Kastrinakis, Stelios; Kampa, Marilena; Agouridakis, Panagiotis; Pirintsos, Stergios; Castanas, Elias

    2015-01-01

    Severe allergic reactions of unknown etiology,necessitating a hospital visit, have an important impact in the life of affected individuals and impose a major economic burden to societies. The prediction of clinically severe allergic reactions would be of great importance, but current attempts have been limited by the lack of a well-founded applicable methodology and the wide spatiotemporal distribution of allergic reactions. The valid prediction of severe allergies (and especially those needing hospital treatment) in a region, could alert health authorities and implicated individuals to take appropriate preemptive measures. In the present report we have collecterd visits for serious allergic reactions of unknown etiology from two major hospitals in the island of Crete, for two distinct time periods (validation and test sets). We have used the Normalized Difference Vegetation Index (NDVI), a satellite-based, freely available measurement, which is an indicator of live green vegetation at a given geographic area, and a set of meteorological data to develop a model capable of describing and predicting severe allergic reaction frequency. Our analysis has retained NDVI and temperature as accurate identifiers and predictors of increased hospital severe allergic reactions visits. Our approach may contribute towards the development of satellite-based modules, for the prediction of severe allergic reactions in specific, well-defined geographical areas. It could also probably be used for the prediction of other environment related diseases and conditions. PMID:25794106

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

    PubMed Central

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

    2015-01-01

    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 to 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. The SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded. PMID:25979264

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

    SciTech Connect

    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 to 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.

  18. 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

  19. Development and Validation of a Multidisciplinary Tool for Accurate and Efficient Rotorcraft Noise Prediction (MUTE)

    NASA Technical Reports Server (NTRS)

    Liu, Yi; Anusonti-Inthra, Phuriwat; Diskin, Boris

    2011-01-01

    A physics-based, systematically coupled, multidisciplinary prediction tool (MUTE) for rotorcraft noise was developed and validated with a wide range of flight configurations and conditions. MUTE is an aggregation of multidisciplinary computational tools that accurately and efficiently model the physics of the source of rotorcraft noise, and predict the noise at far-field observer locations. It uses systematic coupling approaches among multiple disciplines including Computational Fluid Dynamics (CFD), Computational Structural Dynamics (CSD), and high fidelity acoustics. Within MUTE, advanced high-order CFD tools are used around the rotor blade to predict the transonic flow (shock wave) effects, which generate the high-speed impulsive noise. Predictions of the blade-vortex interaction noise in low speed flight are also improved by using the Particle Vortex Transport Method (PVTM), which preserves the wake flow details required for blade/wake and fuselage/wake interactions. The accuracy of the source noise prediction is further improved by utilizing a coupling approach between CFD and CSD, so that the effects of key structural dynamics, elastic blade deformations, and trim solutions are correctly represented in the analysis. The blade loading information and/or the flow field parameters around the rotor blade predicted by the CFD/CSD coupling approach are used to predict the acoustic signatures at far-field observer locations with a high-fidelity noise propagation code (WOPWOP3). The predicted results from the MUTE tool for rotor blade aerodynamic loading and far-field acoustic signatures are compared and validated with a variation of experimental data sets, such as UH60-A data, DNW test data and HART II test data.

  20. Towards Accurate Molecular Modeling of Plastic Bonded Explosives

    NASA Astrophysics Data System (ADS)

    Chantawansri, T. L.; Andzelm, J.; Taylor, D.; Byrd, E.; Rice, B.

    2010-03-01

    There is substantial interest in identifying the controlling factors that influence the susceptibility of polymer bonded explosives (PBXs) to accidental initiation. Numerous Molecular Dynamics (MD) simulations of PBXs using the COMPASS force field have been reported in recent years, where the validity of the force field in modeling the solid EM fill has been judged solely on its ability to reproduce lattice parameters, which is an insufficient metric. Performance of the COMPASS force field in modeling EMs and the polymeric binder has been assessed by calculating structural, thermal, and mechanical properties, where only fair agreement with experimental data is obtained. We performed MD simulations using the COMPASS force field for the polymer binder hydroxyl-terminated polybutadiene and five EMs: cyclotrimethylenetrinitramine, 1,3,5,7-tetranitro-1,3,5,7-tetra-azacyclo-octane, 2,4,6,8,10,12-hexantirohexaazazisowurzitane, 2,4,6-trinitro-1,3,5-benzenetriamine, and pentaerythritol tetranitate. Predicted EM crystallographic and molecular structural parameters, as well as calculated properties for the binder will be compared with experimental results for different simulation conditions. We also present novel simulation protocols, which improve agreement between experimental and computation results thus leading to the accurate modeling of PBXs.

  1. Accurate prediction of the response of freshwater fish to a mixture of estrogenic chemicals.

    PubMed

    Brian, Jayne V; Harris, Catherine A; Scholze, Martin; Backhaus, Thomas; Booy, Petra; Lamoree, Marja; Pojana, Giulio; Jonkers, Niels; Runnalls, Tamsin; Bonfà, Angela; Marcomini, Antonio; Sumpter, John P

    2005-06-01

    Existing environmental risk assessment procedures are limited in their ability to evaluate the combined effects of chemical mixtures. We investigated the implications of this by analyzing the combined effects of a multicomponent mixture of five estrogenic chemicals using vitellogenin induction in male fathead minnows as an end point. The mixture consisted of estradiol, ethynylestradiol, nonylphenol, octylphenol, and bisphenol A. We determined concentration-response curves for each of the chemicals individually. The chemicals were then combined at equipotent concentrations and the mixture tested using fixed-ratio design. The effects of the mixture were compared with those predicted by the model of concentration addition using biomathematical methods, which revealed that there was no deviation between the observed and predicted effects of the mixture. These findings demonstrate that estrogenic chemicals have the capacity to act together in an additive manner and that their combined effects can be accurately predicted by concentration addition. We also explored the potential for mixture effects at low concentrations by exposing the fish to each chemical at one-fifth of its median effective concentration (EC50). Individually, the chemicals did not induce a significant response, although their combined effects were consistent with the predictions of concentration addition. This demonstrates the potential for estrogenic chemicals to act additively at environmentally relevant concentrations. These findings highlight the potential for existing environmental risk assessment procedures to underestimate the hazard posed by mixtures of chemicals that act via a similar mode of action, thereby leading to erroneous conclusions of absence of risk.

  2. Accurate Prediction of the Response of Freshwater Fish to a Mixture of Estrogenic Chemicals

    PubMed Central

    Brian, Jayne V.; Harris, Catherine A.; Scholze, Martin; Backhaus, Thomas; Booy, Petra; Lamoree, Marja; Pojana, Giulio; Jonkers, Niels; Runnalls, Tamsin; Bonfà, Angela; Marcomini, Antonio; Sumpter, John P.

    2005-01-01

    Existing environmental risk assessment procedures are limited in their ability to evaluate the combined effects of chemical mixtures. We investigated the implications of this by analyzing the combined effects of a multicomponent mixture of five estrogenic chemicals using vitellogenin induction in male fathead minnows as an end point. The mixture consisted of estradiol, ethynylestradiol, nonylphenol, octylphenol, and bisphenol A. We determined concentration–response curves for each of the chemicals individually. The chemicals were then combined at equipotent concentrations and the mixture tested using fixed-ratio design. The effects of the mixture were compared with those predicted by the model of concentration addition using biomathematical methods, which revealed that there was no deviation between the observed and predicted effects of the mixture. These findings demonstrate that estrogenic chemicals have the capacity to act together in an additive manner and that their combined effects can be accurately predicted by concentration addition. We also explored the potential for mixture effects at low concentrations by exposing the fish to each chemical at one-fifth of its median effective concentration (EC50). Individually, the chemicals did not induce a significant response, although their combined effects were consistent with the predictions of concentration addition. This demonstrates the potential for estrogenic chemicals to act additively at environmentally relevant concentrations. These findings highlight the potential for existing environmental risk assessment procedures to underestimate the hazard posed by mixtures of chemicals that act via a similar mode of action, thereby leading to erroneous conclusions of absence of risk. PMID:15929895

  3. A hierarchical approach to accurate predictions of macroscopic thermodynamic behavior from quantum mechanics and molecular simulations

    NASA Astrophysics Data System (ADS)

    Garrison, Stephen L.

    2005-07-01

    The combination of molecular simulations and potentials obtained from quantum chemistry is shown to be able to provide reasonably accurate thermodynamic property predictions. Gibbs ensemble Monte Carlo simulations are used to understand the effects of small perturbations to various regions of the model Lennard-Jones 12-6 potential. However, when the phase behavior and second virial coefficient are scaled by the critical properties calculated for each potential, the results obey a corresponding states relation suggesting a non-uniqueness problem for interaction potentials fit to experimental phase behavior. Several variations of a procedure collectively referred to as quantum mechanical Hybrid Methods for Interaction Energies (HM-IE) are developed and used to accurately estimate interaction energies from CCSD(T) calculations with a large basis set in a computationally efficient manner for the neon-neon, acetylene-acetylene, and nitrogen-benzene systems. Using these results and methods, an ab initio, pairwise-additive, site-site potential for acetylene is determined and then improved using results from molecular simulations using this initial potential. The initial simulation results also indicate that a limited range of energies important for accurate phase behavior predictions. Second virial coefficients calculated from the improved potential indicate that one set of experimental data in the literature is likely erroneous. This prescription is then applied to methanethiol. Difficulties in modeling the effects of the lone pair electrons suggest that charges on the lone pair sites negatively impact the ability of the intermolecular potential to describe certain orientations, but that the lone pair sites may be necessary to reasonably duplicate the interaction energies for several orientations. Two possible methods for incorporating the effects of three-body interactions into simulations within the pairwise-additivity formulation are also developed. A low density

  4. Accurate and Robust Genomic Prediction of Celiac Disease Using Statistical Learning

    PubMed Central

    Abraham, Gad; Tye-Din, Jason A.; Bhalala, Oneil G.; Kowalczyk, Adam; Zobel, Justin; Inouye, Michael

    2014-01-01

    Practical application of genomic-based risk stratification to clinical diagnosis is appealing yet performance varies widely depending on the disease and genomic risk score (GRS) method. Celiac disease (CD), a common immune-mediated illness, is strongly genetically determined and requires specific HLA haplotypes. HLA testing can exclude diagnosis but has low specificity, providing little information suitable for clinical risk stratification. Using six European cohorts, we provide a proof-of-concept that statistical learning approaches which simultaneously model all SNPs can generate robust and highly accurate predictive models of CD based on genome-wide SNP profiles. The high predictive capacity replicated both in cross-validation within each cohort (AUC of 0.87–0.89) and in independent replication across cohorts (AUC of 0.86–0.9), despite differences in ethnicity. The models explained 30–35% of disease variance and up to ∼43% of heritability. The GRS's utility was assessed in different clinically relevant settings. Comparable to HLA typing, the GRS can be used to identify individuals without CD with ≥99.6% negative predictive value however, unlike HLA typing, fine-scale stratification of individuals into categories of higher-risk for CD can identify those that would benefit from more invasive and costly definitive testing. The GRS is flexible and its performance can be adapted to the clinical situation by adjusting the threshold cut-off. Despite explaining a minority of disease heritability, our findings indicate a genomic risk score provides clinically relevant information to improve upon current diagnostic pathways for CD and support further studies evaluating the clinical utility of this approach in CD and other complex diseases. PMID:24550740

  5. Accurate First-Principles Spectra Predictions for Planetological and Astrophysical Applications at Various T-Conditions

    NASA Astrophysics Data System (ADS)

    Rey, M.; Nikitin, A. V.; Tyuterev, V.

    2014-06-01

    Knowledge of near infrared intensities of rovibrational transitions of polyatomic molecules is essential for the modeling of various planetary atmospheres, brown dwarfs and for other astrophysical applications 1,2,3. For example, to analyze exoplanets, atmospheric models have been developed, thus making the need to provide accurate spectroscopic data. Consequently, the spectral characterization of such planetary objects relies on the necessity of having adequate and reliable molecular data in extreme conditions (temperature, optical path length, pressure). On the other hand, in the modeling of astrophysical opacities, millions of lines are generally involved and the line-by-line extraction is clearly not feasible in laboratory measurements. It is thus suggested that this large amount of data could be interpreted only by reliable theoretical predictions. There exists essentially two theoretical approaches for the computation and prediction of spectra. The first one is based on empirically-fitted effective spectroscopic models. Another way for computing energies, line positions and intensities is based on global variational calculations using ab initio surfaces. They do not yet reach the spectroscopic accuracy stricto sensu but implicitly account for all intramolecular interactions including resonance couplings in a wide spectral range. The final aim of this work is to provide reliable predictions which could be quantitatively accurate with respect to the precision of available observations and as complete as possible. All this thus requires extensive first-principles quantum mechanical calculations essentially based on three necessary ingredients which are (i) accurate intramolecular potential energy surface and dipole moment surface components well-defined in a large range of vibrational displacements and (ii) efficient computational methods combined with suitable choices of coordinates to account for molecular symmetry properties and to achieve a good numerical

  6. An accurate halo model for fitting non-linear cosmological power spectra and baryonic feedback models

    NASA Astrophysics Data System (ADS)

    Mead, A. J.; Peacock, J. A.; Heymans, C.; Joudaki, S.; Heavens, A. F.

    2015-12-01

    We present an optimized variant of the halo model, designed to produce accurate matter power spectra well into the non-linear regime for a wide range of cosmological models. To do this, we introduce physically motivated free parameters into the halo-model formalism and fit these to data from high-resolution N-body simulations. For a variety of Λ cold dark matter (ΛCDM) and wCDM models, the halo-model power is accurate to ≃ 5 per cent for k ≤ 10h Mpc-1 and z ≤ 2. An advantage of our new halo model is that it can be adapted to account for the effects of baryonic feedback on the power spectrum. We demonstrate this by fitting the halo model to power spectra from the OWLS (OverWhelmingly Large Simulations) hydrodynamical simulation suite via parameters that govern halo internal structure. We are able to fit all feedback models investigated at the 5 per cent level using only two free parameters, and we place limits on the range of these halo parameters for feedback models investigated by the OWLS simulations. Accurate predictions to high k are vital for weak-lensing surveys, and these halo parameters could be considered nuisance parameters to marginalize over in future analyses to mitigate uncertainty regarding the details of feedback. Finally, we investigate how lensing observables predicted by our model compare to those from simulations and from HALOFIT for a range of k-cuts and feedback models and quantify the angular scales at which these effects become important. Code to calculate power spectra from the model presented in this paper can be found at https://github.com/alexander-mead/hmcode.

  7. Highly Accurate Prediction of Protein-Protein Interactions via Incorporating Evolutionary Information and Physicochemical Characteristics

    PubMed Central

    Li, Zheng-Wei; You, Zhu-Hong; Chen, Xing; Gui, Jie; Nie, Ru

    2016-01-01

    Protein-protein interactions (PPIs) occur at almost all levels of cell functions and play crucial roles in various cellular processes. Thus, identification of PPIs is critical for deciphering the molecular mechanisms and further providing insight into biological processes. Although a variety of high-throughput experimental techniques have been developed to identify PPIs, existing PPI pairs by experimental approaches only cover a small fraction of the whole PPI networks, and further, those approaches hold inherent disadvantages, such as being time-consuming, expensive, and having high false positive rate. Therefore, it is urgent and imperative to develop automatic in silico approaches to predict PPIs efficiently and accurately. In this article, we propose a novel mixture of physicochemical and evolutionary-based feature extraction method for predicting PPIs using our newly developed discriminative vector machine (DVM) classifier. The improvements of the proposed method mainly consist in introducing an effective feature extraction method that can capture discriminative features from the evolutionary-based information and physicochemical characteristics, and then a powerful and robust DVM classifier is employed. To the best of our knowledge, it is the first time that DVM model is applied to the field of bioinformatics. When applying the proposed method to the Yeast and Helicobacter pylori (H. pylori) datasets, we obtain excellent prediction accuracies of 94.35% and 90.61%, respectively. The computational results indicate that our method is effective and robust for predicting PPIs, and can be taken as a useful supplementary tool to the traditional experimental methods for future proteomics research. PMID:27571061

  8. Wind power prediction models

    NASA Technical Reports Server (NTRS)

    Levy, R.; Mcginness, H.

    1976-01-01

    Investigations were performed to predict the power available from the wind at the Goldstone, California, antenna site complex. The background for power prediction was derived from a statistical evaluation of available wind speed data records at this location and at nearby locations similarly situated within the Mojave desert. In addition to a model for power prediction over relatively long periods of time, an interim simulation model that produces sample wind speeds is described. The interim model furnishes uncorrelated sample speeds at hourly intervals that reproduce the statistical wind distribution at Goldstone. A stochastic simulation model to provide speed samples representative of both the statistical speed distributions and correlations is also discussed.

  9. New process model proves accurate in tests on catalytic reformer

    SciTech Connect

    Aguilar-Rodriguez, E.; Ancheyta-Juarez, J. )

    1994-07-25

    A mathematical model has been devised to represent the process that takes place in a fixed-bed, tubular, adiabatic catalytic reforming reactor. Since its development, the model has been applied to the simulation of a commercial semiregenerative reformer. The development of mass and energy balances for this reformer led to a model that predicts both concentration and temperature profiles along the reactor. A comparison of the model's results with experimental data illustrates its accuracy at predicting product profiles. Simple steps show how the model can be applied to simulate any fixed-bed catalytic reformer.

  10. Model Valid Prediction Period

    NASA Astrophysics Data System (ADS)

    Chu, P. C.

    2002-12-01

    A new concept, valid prediction period (VPP), is presented here to evaluate model predictability. VPP is defined as the time period when the prediction error first exceeds a pre-determined criterion (i.e., the tolerance level). It depends not only on the instantaneous error growth, but also on the noise level, the initial error, and tolerance level. The model predictability skill is then represented by a single scalar, VPP. The longer the VPP, the higher the model predictability skill is. A theoretical framework on the base of the backward Fokker-Planck equation is developed to determine the probability density function (pdf) of VPP. Verification of a Gulf of Mexico nowcast/forecast model is used as an example to demonstrate the usefulness of VPP. Power law scaling is found in the mean square error of displacement between drifting buoy and model trajectories (both at 50 m depth). The pdf of VPP is asymmetric with a long and broad tail on the higher value side, which suggests long-term predictability. The calculations demonstrate that the long-term (extreme long such as 50-60 day) predictability is not an "outlier" and shares the same statistical properties as the short-term predictions. References Chu P. C., L. M. Ivanov, and C.W. Fan, Backward Fokker-Plank equation for determining model predictability with unknown initial error distribution. J. Geophys. Res., in press, 2002. Chu P.C., L.M.Ivanov, T.M. Margolina, and O.V.Melnichenko, 2002b: On probabilistic stability of an atmospheric model to various amplitude perturbations. J. Atmos. Sci., in press Chu P.C., L.M. Ivanov, L. Kantha, O.V. Melnichenko and Y.A. Poberezhny, 2002c: The long-term correlations and power decay law in model prediction skill. Geophys. Res. Let., in press.

  11. Bayesian parameter estimation of a k-ε model for accurate jet-in-crossflow simulations

    SciTech Connect

    Ray, Jaideep; Lefantzi, Sophia; Arunajatesan, Srinivasan; Dechant, Lawrence

    2016-05-31

    Reynolds-averaged Navier–Stokes models are not very accurate for high-Reynolds-number compressible jet-in-crossflow interactions. The inaccuracy arises from the use of inappropriate model parameters and model-form errors in the Reynolds-averaged Navier–Stokes model. In this study, the hypothesis is pursued that Reynolds-averaged Navier–Stokes predictions can be significantly improved by using parameters inferred from experimental measurements of a supersonic jet interacting with a transonic crossflow.

  12. An Accurate and Dynamic Computer Graphics Muscle Model

    NASA Technical Reports Server (NTRS)

    Levine, David Asher

    1997-01-01

    A computer based musculo-skeletal model was developed at the University in the departments of Mechanical and Biomedical Engineering. This model accurately represents human shoulder kinematics. The result of this model is the graphical display of bones moving through an appropriate range of motion based on inputs of EMGs and external forces. The need existed to incorporate a geometric muscle model in the larger musculo-skeletal model. Previous muscle models did not accurately represent muscle geometries, nor did they account for the kinematics of tendons. This thesis covers the creation of a new muscle model for use in the above musculo-skeletal model. This muscle model was based on anatomical data from the Visible Human Project (VHP) cadaver study. Two-dimensional digital images from the VHP were analyzed and reconstructed to recreate the three-dimensional muscle geometries. The recreated geometries were smoothed, reduced, and sliced to form data files defining the surfaces of each muscle. The muscle modeling function opened these files during run-time and recreated the muscle surface. The modeling function applied constant volume limitations to the muscle and constant geometry limitations to the tendons.

  13. Energy expenditure during level human walking: seeking a simple and accurate predictive solution.

    PubMed

    Ludlow, Lindsay W; Weyand, Peter G

    2016-03-01

    Accurate prediction of the metabolic energy that walking requires can inform numerous health, bodily status, and fitness outcomes. We adopted a two-step approach to identifying a concise, generalized equation for predicting level human walking metabolism. Using literature-aggregated values we compared 1) the predictive accuracy of three literature equations: American College of Sports Medicine (ACSM), Pandolf et al., and Height-Weight-Speed (HWS); and 2) the goodness-of-fit possible from one- vs. two-component descriptions of walking metabolism. Literature metabolic rate values (n = 127; speed range = 0.4 to 1.9 m/s) were aggregated from 25 subject populations (n = 5-42) whose means spanned a 1.8-fold range of heights and a 4.2-fold range of weights. Population-specific resting metabolic rates (V̇o2 rest) were determined using standardized equations. Our first finding was that the ACSM and Pandolf et al. equations underpredicted nearly all 127 literature-aggregated values. Consequently, their standard errors of estimate (SEE) were nearly four times greater than those of the HWS equation (4.51 and 4.39 vs. 1.13 ml O2·kg(-1)·min(-1), respectively). For our second comparison, empirical best-fit relationships for walking metabolism were derived from the data set in one- and two-component forms for three V̇o2-speed model types: linear (∝V(1.0)), exponential (∝V(2.0)), and exponential/height (∝V(2.0)/Ht). We found that the proportion of variance (R(2)) accounted for, when averaged across the three model types, was substantially lower for one- vs. two-component versions (0.63 ± 0.1 vs. 0.90 ± 0.03) and the predictive errors were nearly twice as great (SEE = 2.22 vs. 1.21 ml O2·kg(-1)·min(-1)). Our final analysis identified the following concise, generalized equation for predicting level human walking metabolism: V̇o2 total = V̇o2 rest + 3.85 + 5.97·V(2)/Ht (where V is measured in m/s, Ht in meters, and V̇o2 in ml O2·kg(-1)·min(-1)).

  14. Accurate modelling of unsteady flows in collapsible tubes.

    PubMed

    Marchandise, Emilie; Flaud, Patrice

    2010-01-01

    The context of this paper is the development of a general and efficient numerical haemodynamic tool to help clinicians and researchers in understanding of physiological flow phenomena. We propose an accurate one-dimensional Runge-Kutta discontinuous Galerkin (RK-DG) method coupled with lumped parameter models for the boundary conditions. The suggested model has already been successfully applied to haemodynamics in arteries and is now extended for the flow in collapsible tubes such as veins. The main difference with cardiovascular simulations is that the flow may become supercritical and elastic jumps may appear with the numerical consequence that scheme may not remain monotone if no limiting procedure is introduced. We show that our second-order RK-DG method equipped with an approximate Roe's Riemann solver and a slope-limiting procedure allows us to capture elastic jumps accurately. Moreover, this paper demonstrates that the complex physics associated with such flows is more accurately modelled than with traditional methods such as finite difference methods or finite volumes. We present various benchmark problems that show the flexibility and applicability of the numerical method. Our solutions are compared with analytical solutions when they are available and with solutions obtained using other numerical methods. Finally, to illustrate the clinical interest, we study the emptying process in a calf vein squeezed by contracting skeletal muscle in a normal and pathological subject. We compare our results with experimental simulations and discuss the sensitivity to parameters of our model.

  15. Cluster abundance in chameleon f(R) gravity I: toward an accurate halo mass function prediction

    NASA Astrophysics Data System (ADS)

    Cataneo, Matteo; Rapetti, David; Lombriser, Lucas; Li, Baojiu

    2016-12-01

    We refine the mass and environment dependent spherical collapse model of chameleon f(R) gravity by calibrating a phenomenological correction inspired by the parameterized post-Friedmann framework against high-resolution N-body simulations. We employ our method to predict the corresponding modified halo mass function, and provide fitting formulas to calculate the enhancement of the f(R) halo abundance with respect to that of General Relativity (GR) within a precision of lesssim 5% from the results obtained in the simulations. Similar accuracy can be achieved for the full f(R) mass function on the condition that the modeling of the reference GR abundance of halos is accurate at the percent level. We use our fits to forecast constraints on the additional scalar degree of freedom of the theory, finding that upper bounds competitive with current Solar System tests are within reach of cluster number count analyses from ongoing and upcoming surveys at much larger scales. Importantly, the flexibility of our method allows also for this to be applied to other scalar-tensor theories characterized by a mass and environment dependent spherical collapse.

  16. An efficient and accurate model of the coax cable feeding structure for FEM simulations

    NASA Technical Reports Server (NTRS)

    Gong, Jian; Volakis, John L.

    1995-01-01

    An efficient and accurate coax cable feed model is proposed for microstrip or cavity-backed patch antennas in the context of a hybrid finite element method (FEM). A TEM mode at the cavity-cable junction is assumed for the FEM truncation and system excitation. Of importance in this implementation is that the cavity unknowns are related to the model fields by enforcing an equipotential condition rather than field continuity. This scheme proved quite accurate and may be applied to other decomposed systems as a connectivity constraint. Comparisons of our predictions with input impedance measurements are presented and demonstrate the substantially improved accuracy of the proposed model.

  17. Cas9-chromatin binding information enables more accurate CRISPR off-target prediction

    PubMed Central

    Singh, Ritambhara; Kuscu, Cem; Quinlan, Aaron; Qi, Yanjun; Adli, Mazhar

    2015-01-01

    The CRISPR system has become a powerful biological tool with a wide range of applications. However, improving targeting specificity and accurately predicting potential off-targets remains a significant goal. Here, we introduce a web-based CRISPR/Cas9 Off-target Prediction and Identification Tool (CROP-IT) that performs improved off-target binding and cleavage site predictions. Unlike existing prediction programs that solely use DNA sequence information; CROP-IT integrates whole genome level biological information from existing Cas9 binding and cleavage data sets. Utilizing whole-genome chromatin state information from 125 human cell types further enhances its computational prediction power. Comparative analyses on experimentally validated datasets show that CROP-IT outperforms existing computational algorithms in predicting both Cas9 binding as well as cleavage sites. With a user-friendly web-interface, CROP-IT outputs scored and ranked list of potential off-targets that enables improved guide RNA design and more accurate prediction of Cas9 binding or cleavage sites. PMID:26032770

  18. Principles of Predictive Modeling

    NASA Astrophysics Data System (ADS)

    Delignette-Muller, Marie Laure

    Mathematical models were first used in food microbiology in the early 20th century to describe the thermal destruction of pathogens in food, but the concept of predictive microbiology really emerged in the 1980 s. This concept was first developed and extensively discussed by McMeekin and his colleagues at the University of Tasmania (Ratkowsky, Olley, McMeekin, & Ball, 1982; McMeekin, Olley, Ross, & Ratkowsky, 1993; McMeekin, Olley, Ratkowsky, & Ross, 2002). Now predictive microbiology or predictive modeling in foods may be considered as a subdiscipline of food microbiology, with its international meetings (5th conference on “Predictive Modelling in Foods” in 2007) gathering a scientific community from all over the world.

  19. What do saliency models predict?

    PubMed Central

    Koehler, Kathryn; Guo, Fei; Zhang, Sheng; Eckstein, Miguel P.

    2014-01-01

    Saliency models have been frequently used to predict eye movements made during image viewing without a specified task (free viewing). Use of a single image set to systematically compare free viewing to other tasks has never been performed. We investigated the effect of task differences on the ability of three models of saliency to predict the performance of humans viewing a novel database of 800 natural images. We introduced a novel task where 100 observers made explicit perceptual judgments about the most salient image region. Other groups of observers performed a free viewing task, saliency search task, or cued object search task. Behavior on the popular free viewing task was not best predicted by standard saliency models. Instead, the models most accurately predicted the explicit saliency selections and eye movements made while performing saliency judgments. Observers' fixations varied similarly across images for the saliency and free viewing tasks, suggesting that these two tasks are related. The variability of observers' eye movements was modulated by the task (lowest for the object search task and greatest for the free viewing and saliency search tasks) as well as the clutter content of the images. Eye movement variability in saliency search and free viewing might be also limited by inherent variation of what observers consider salient. Our results contribute to understanding the tasks and behavioral measures for which saliency models are best suited as predictors of human behavior, the relationship across various perceptual tasks, and the factors contributing to observer variability in fixational eye movements. PMID:24618107

  20. An Accurate Temperature Correction Model for Thermocouple Hygrometers 1

    PubMed Central

    Savage, Michael J.; Cass, Alfred; de Jager, James M.

    1982-01-01

    Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques. In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38°C). The model based on calibration at two temperatures is superior to that based on only one calibration. The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25°C, if the calibration slopes are corrected for temperature. PMID:16662241

  1. An accurate temperature correction model for thermocouple hygrometers.

    PubMed

    Savage, M J; Cass, A; de Jager, J M

    1982-02-01

    Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques.In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38 degrees C). The model based on calibration at two temperatures is superior to that based on only one calibration.The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25 degrees C, if the calibration slopes are corrected for temperature.

  2. Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery.

    PubMed

    Wang, Lingle; Deng, Yuqing; Wu, Yujie; Kim, Byungchan; LeBard, David N; Wandschneider, Dan; Beachy, Mike; Friesner, Richard A; Abel, Robert

    2017-01-10

    The accurate prediction of protein-ligand binding free energies remains a significant challenge of central importance in computational biophysics and structure-based drug design. Multiple recent advances including the development of greatly improved protein and ligand molecular mechanics force fields, more efficient enhanced sampling methods, and low-cost powerful GPU computing clusters have enabled accurate and reliable predictions of relative protein-ligand binding free energies through the free energy perturbation (FEP) methods. However, the existing FEP methods can only be used to calculate the relative binding free energies for R-group modifications or single-atom modifications and cannot be used to efficiently evaluate scaffold hopping modifications to a lead molecule. Scaffold hopping or core hopping, a very common design strategy in drug discovery projects, is critical not only in the early stages of a discovery campaign where novel active matter must be identified but also in lead optimization where the resolution of a variety of ADME/Tox problems may require identification of a novel core structure. In this paper, we introduce a method that enables theoretically rigorous, yet computationally tractable, relative protein-ligand binding free energy calculations to be pursued for scaffold hopping modifications. We apply the method to six pharmaceutically interesting cases where diverse types of scaffold hopping modifications were required to identify the drug molecules ultimately sent into the clinic. For these six diverse cases, the predicted binding affinities were in close agreement with experiment, demonstrating the wide applicability and the significant impact Core Hopping FEP may provide in drug discovery projects.

  3. An effective method for accurate prediction of the first hyperpolarizability of alkalides.

    PubMed

    Wang, Jia-Nan; Xu, Hong-Liang; Sun, Shi-Ling; Gao, Ting; Li, Hong-Zhi; Li, Hui; Su, Zhong-Min

    2012-01-15

    The proper theoretical calculation method for nonlinear optical (NLO) properties is a key factor to design the excellent NLO materials. Yet it is a difficult task to obatin the accurate NLO property of large scale molecule. In present work, an effective intelligent computing method, as called extreme learning machine-neural network (ELM-NN), is proposed to predict accurately the first hyperpolarizability (β(0)) of alkalides from low-accuracy first hyperpolarizability. Compared with neural network (NN) and genetic algorithm neural network (GANN), the root-mean-square deviations of the predicted values obtained by ELM-NN, GANN, and NN with their MP2 counterpart are 0.02, 0.08, and 0.17 a.u., respectively. It suggests that the predicted values obtained by ELM-NN are more accurate than those calculated by NN and GANN methods. Another excellent point of ELM-NN is the ability to obtain the high accuracy level calculated values with less computing cost. Experimental results show that the computing time of MP2 is 2.4-4 times of the computing time of ELM-NN. Thus, the proposed method is a potentially powerful tool in computational chemistry, and it may predict β(0) of the large scale molecules, which is difficult to obtain by high-accuracy theoretical method due to dramatic increasing computational cost.

  4. Accurate prediction of band gaps and optical properties of HfO2

    NASA Astrophysics Data System (ADS)

    Ondračka, Pavel; Holec, David; Nečas, David; Zajíčková, Lenka

    2016-10-01

    We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified Becke-Johnson potential (TB-mBJ) for exchange and local density approximation for correlation. Unit cells of monoclinic, cubic and tetragonal crystalline, and a simulated annealing-based model of amorphous hafnia were fully relaxed with respect to internal positions and lattice parameters. Electronic structures and band gaps for monoclinic, cubic, tetragonal and amorphous hafnia were calculated using three different TB-mBJ parametrisations and the results were critically compared with the available experimental and theoretical reports. Conceptual differences between a straightforward comparison of experimental measurements to a calculated band gap on the one hand and to a whole electronic structure (density of electronic states) on the other hand, were pointed out, suggesting the latter should be used whenever possible. Finally, dielectric functions were calculated at two levels, using the random phase approximation without local field effects and with a more accurate Bethe-Salpether equation (BSE) to account for excitonic effects. We conclude that a satisfactory agreement with experimental data for HfO2 was obtained only in the latter case.

  5. New consensus definition for acute kidney injury accurately predicts 30-day mortality in cirrhosis with infection

    PubMed Central

    Wong, Florence; O’Leary, Jacqueline G; Reddy, K Rajender; Patton, Heather; Kamath, Patrick S; Fallon, Michael B; Garcia-Tsao, Guadalupe; Subramanian, Ram M.; Malik, Raza; Maliakkal, Benedict; Thacker, Leroy R; Bajaj, Jasmohan S

    2015-01-01

    Background & Aims A consensus conference proposed that cirrhosis-associated acute kidney injury (AKI) be defined as an increase in serum creatinine by >50% from the stable baseline value in <6 months or by ≥0.3mg/dL in <48 hrs. We prospectively evaluated the ability of these criteria to predict mortality within 30 days among hospitalized patients with cirrhosis and infection. Methods 337 patients with cirrhosis admitted with or developed an infection in hospital (56% men; 56±10 y old; model for end-stage liver disease score, 20±8) were followed. We compared data on 30-day mortality, hospital length-of-stay, and organ failure between patients with and without AKI. Results 166 (49%) developed AKI during hospitalization, based on the consensus criteria. Patients who developed AKI had higher admission Child-Pugh (11.0±2.1 vs 9.6±2.1; P<.0001), and MELD scores (23±8 vs17±7; P<.0001), and lower mean arterial pressure (81±16mmHg vs 85±15mmHg; P<.01) than those who did not. Also higher amongst patients with AKI were mortality in ≤30 days (34% vs 7%), intensive care unit transfer (46% vs 20%), ventilation requirement (27% vs 6%), and shock (31% vs 8%); AKI patients also had longer hospital stays (17.8±19.8 days vs 13.3±31.8 days) (all P<.001). 56% of AKI episodes were transient, 28% persistent, and 16% resulted in dialysis. Mortality was 80% among those without renal recovery, higher compared to partial (40%) or complete recovery (15%), or AKI-free patients (7%; P<.0001). Conclusions 30-day mortality is 10-fold higher among infected hospitalized cirrhotic patients with irreversible AKI than those without AKI. The consensus definition of AKI accurately predicts 30-day mortality, length of hospital stay, and organ failure. PMID:23999172

  6. Whole muscle length-tension relationships are accurately modeled as scaled sarcomeres in rabbit hindlimb muscles.

    PubMed

    Winters, Taylor M; Takahashi, Mitsuhiko; Lieber, Richard L; Ward, Samuel R

    2011-01-04

    An a priori model of the whole active muscle length-tension relationship was constructed utilizing only myofilament length and serial sarcomere number for rabbit tibialis anterior (TA), extensor digitorum longus (EDL), and extensor digitorum II (EDII) muscles. Passive tension was modeled with a two-element Hill-type model. Experimental length-tension relations were then measured for each of these muscles and compared to predictions. The model was able to accurately capture the active-tension characteristics of experimentally-measured data for all muscles (ICC=0.88 ± 0.03). Despite their varied architecture, no differences in predicted versus experimental correlations were observed among muscles. In addition, the model demonstrated that excursion, quantified by full-width-at-half-maximum (FWHM) of the active length-tension relationship, scaled linearly (slope=0.68) with normalized muscle fiber length. Experimental and theoretical FWHM values agreed well with an intraclass correlation coefficient of 0.99 (p<0.001). In contrast to active tension, the passive tension model deviated from experimentally-measured values and thus, was not an accurate predictor of passive tension (ICC=0.70 ± 0.07). These data demonstrate that modeling muscle as a scaled sarcomere provides accurate active functional but not passive functional predictions for rabbit TA, EDL, and EDII muscles and call into question the need for more complex modeling assumptions often proposed.

  7. Predictive models in urology.

    PubMed

    Cestari, Andrea

    2013-01-01

    Predictive modeling is emerging as an important knowledge-based technology in healthcare. The interest in the use of predictive modeling reflects advances on different fronts such as the availability of health information from increasingly complex databases and electronic health records, a better understanding of causal or statistical predictors of health, disease processes and multifactorial models of ill-health and developments in nonlinear computer models using artificial intelligence or neural networks. These new computer-based forms of modeling are increasingly able to establish technical credibility in clinical contexts. The current state of knowledge is still quite young in understanding the likely future direction of how this so-called 'machine intelligence' will evolve and therefore how current relatively sophisticated predictive models will evolve in response to improvements in technology, which is advancing along a wide front. Predictive models in urology are gaining progressive popularity not only for academic and scientific purposes but also into the clinical practice with the introduction of several nomograms dealing with the main fields of onco-urology.

  8. Atmospheric prediction model survey

    NASA Technical Reports Server (NTRS)

    Wellck, R. E.

    1976-01-01

    As part of the SEASAT Satellite program of NASA, a survey of representative primitive equation atmospheric prediction models that exist in the world today was written for the Jet Propulsion Laboratory. Seventeen models developed by eleven different operational and research centers throughout the world are included in the survey. The surveys are tutorial in nature describing the features of the various models in a systematic manner.

  9. 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.

  10. Accurate pressure gradient calculations in hydrostatic atmospheric models

    NASA Technical Reports Server (NTRS)

    Carroll, John J.; Mendez-Nunez, Luis R.; Tanrikulu, Saffet

    1987-01-01

    A method for the accurate calculation of the horizontal pressure gradient acceleration in hydrostatic atmospheric models is presented which is especially useful in situations where the isothermal surfaces are not parallel to the vertical coordinate surfaces. The present method is shown to be exact if the potential temperature lapse rate is constant between the vertical pressure integration limits. The technique is applied to both the integration of the hydrostatic equation and the computation of the slope correction term in the horizontal pressure gradient. A fixed vertical grid and a dynamic grid defined by the significant levels in the vertical temperature distribution are employed.

  11. Accurate prediction of cellular co-translational folding indicates proteins can switch from post- to co-translational folding

    NASA Astrophysics Data System (ADS)

    Nissley, Daniel A.; Sharma, Ajeet K.; Ahmed, Nabeel; Friedrich, Ulrike A.; Kramer, Günter; Bukau, Bernd; O'Brien, Edward P.

    2016-02-01

    The rates at which domains fold and codons are translated are important factors in determining whether a nascent protein will co-translationally fold and function or misfold and malfunction. Here we develop a chemical kinetic model that calculates a protein domain's co-translational folding curve during synthesis using only the domain's bulk folding and unfolding rates and codon translation rates. We show that this model accurately predicts the course of co-translational folding measured in vivo for four different protein molecules. We then make predictions for a number of different proteins in yeast and find that synonymous codon substitutions, which change translation-elongation rates, can switch some protein domains from folding post-translationally to folding co-translationally--a result consistent with previous experimental studies. Our approach explains essential features of co-translational folding curves and predicts how varying the translation rate at different codon positions along a transcript's coding sequence affects this self-assembly process.

  12. Rapid and Highly Accurate Prediction of Poor Loop Diuretic Natriuretic Response in Patients With Heart Failure

    PubMed Central

    Testani, Jeffrey M.; Hanberg, Jennifer S.; Cheng, Susan; Rao, Veena; Onyebeke, Chukwuma; Laur, Olga; Kula, Alexander; Chen, Michael; Wilson, F. Perry; Darlington, Andrew; Bellumkonda, Lavanya; Jacoby, Daniel; Tang, W. H. Wilson; Parikh, Chirag R.

    2015-01-01

    Background Removal of excess sodium and fluid is a primary therapeutic objective in acute decompensated heart failure (ADHF) and commonly monitored with fluid balance and weight loss. However, these parameters are frequently inaccurate or not collected and require a delay of several hours after diuretic administration before they are available. Accessible tools for rapid and accurate prediction of diuretic response are needed. Methods and Results Based on well-established renal physiologic principles an equation was derived to predict net sodium output using a spot urine sample obtained one or two hours following loop diuretic administration. This equation was then prospectively validated in 50 ADHF patients using meticulously obtained timed 6-hour urine collections to quantitate loop diuretic induced cumulative sodium output. Poor natriuretic response was defined as a cumulative sodium output of <50 mmol, a threshold that would result in a positive sodium balance with twice-daily diuretic dosing. Following a median dose of 3 mg (2–4 mg) of intravenous bumetanide, 40% of the population had a poor natriuretic response. The correlation between measured and predicted sodium output was excellent (r=0.91, p<0.0001). Poor natriuretic response could be accurately predicted with the sodium prediction equation (AUC=0.95, 95% CI 0.89–1.0, p<0.0001). Clinically recorded net fluid output had a weaker correlation (r=0.66, p<0.001) and lesser ability to predict poor natriuretic response (AUC=0.76, 95% CI 0.63–0.89, p=0.002). Conclusions In patients being treated for ADHF, poor natriuretic response can be predicted soon after diuretic administration with excellent accuracy using a spot urine sample. PMID:26721915

  13. Bicluster Sampled Coherence Metric (BSCM) provides an accurate environmental context for phenotype predictions

    PubMed Central

    2015-01-01

    Background Biclustering is a popular method for identifying under which experimental conditions biological signatures are co-expressed. However, the general biclustering problem is NP-hard, offering room to focus algorithms on specific biological tasks. We hypothesize that conditional co-regulation of genes is a key factor in determining cell phenotype and that accurately segregating conditions in biclusters will improve such predictions. Thus, we developed a bicluster sampled coherence metric (BSCM) for determining which conditions and signals should be included in a bicluster. Results Our BSCM calculates condition and cluster size specific p-values, and we incorporated these into the popular integrated biclustering algorithm cMonkey. We demonstrate that incorporation of our new algorithm significantly improves bicluster co-regulation scores (p-value = 0.009) and GO annotation scores (p-value = 0.004). Additionally, we used a bicluster based signal to predict whether a given experimental condition will result in yeast peroxisome induction. Using the new algorithm, the classifier accuracy improves from 41.9% to 76.1% correct. Conclusions We demonstrate that the proposed BSCM helps determine which signals ought to be co-clustered, resulting in more accurately assigned bicluster membership. Furthermore, we show that BSCM can be extended to more accurately detect under which experimental conditions the genes are co-clustered. Features derived from this more accurate analysis of conditional regulation results in a dramatic improvement in the ability to predict a cellular phenotype in yeast. The latest cMonkey is available for download at https://github.com/baliga-lab/cmonkey2. The experimental data and source code featured in this paper is available http://AitchisonLab.com/BSCM. BSCM has been incorporated in the official cMonkey release. PMID:25881257

  14. Accurate similarity index based on activity and connectivity of node for link prediction

    NASA Astrophysics Data System (ADS)

    Li, Longjie; Qian, Lvjian; Wang, Xiaoping; Luo, Shishun; Chen, Xiaoyun

    2015-05-01

    Recent years have witnessed the increasing of available network data; however, much of those data is incomplete. Link prediction, which can find the missing links of a network, plays an important role in the research and analysis of complex networks. Based on the assumption that two unconnected nodes which are highly similar are very likely to have an interaction, most of the existing algorithms solve the link prediction problem by computing nodes' similarities. The fundamental requirement of those algorithms is accurate and effective similarity indices. In this paper, we propose a new similarity index, namely similarity based on activity and connectivity (SAC), which performs link prediction more accurately. To compute the similarity between two nodes, this index employs the average activity of these two nodes in their common neighborhood and the connectivities between them and their common neighbors. The higher the average activity is and the stronger the connectivities are, the more similar the two nodes are. The proposed index not only commendably distinguishes the contributions of paths but also incorporates the influence of endpoints. Therefore, it can achieve a better predicting result. To verify the performance of SAC, we conduct experiments on 10 real-world networks. Experimental results demonstrate that SAC outperforms the compared baselines.

  15. 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.

  16. 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.

  17. Planar Near-Field Phase Retrieval Using GPUs for Accurate THz Far-Field Prediction

    NASA Astrophysics Data System (ADS)

    Junkin, Gary

    2013-04-01

    With a view to using Phase Retrieval to accurately predict Terahertz antenna far-field from near-field intensity measurements, this paper reports on three fundamental advances that achieve very low algorithmic error penalties. The first is a new Gaussian beam analysis that provides accurate initial complex aperture estimates including defocus and astigmatic phase errors, based only on first and second moment calculations. The second is a powerful noise tolerant near-field Phase Retrieval algorithm that combines Anderson's Plane-to-Plane (PTP) with Fienup's Hybrid-Input-Output (HIO) and Successive Over-Relaxation (SOR) to achieve increased accuracy at reduced scan separations. The third advance employs teraflop Graphical Processing Units (GPUs) to achieve practically real time near-field phase retrieval and to obtain the optimum aperture constraint without any a priori information.

  18. How Accurate Is A Hydraulic Model? | Science Inventory | US ...

    EPA Pesticide Factsheets

    Symposium paper Network hydraulic models are widely used, but their overall accuracy is often unknown. Models are developed to give utilities better insight into system hydraulic behavior, and increasingly the ability to predict the fate and transport of chemicals. Without an accessible and consistent means of validating a given model against the system it is meant to represent, the value of those supposed benefits should be questioned. Supervisory Control And Data Acquisition (SCADA) databases, though ubiquitous, are underused data sources for this type of task. Integrating a network model with a measurement database would offer professionals the ability to assess the model’s assumptions in an automated fashion by leveraging enormous amounts of data.

  19. A Novel Method for Accurate Operon Predictions in All SequencedProkaryotes

    SciTech Connect

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

    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, and 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.

  20. A machine learning approach to the accurate prediction of multi-leaf collimator positional errors

    NASA Astrophysics Data System (ADS)

    Carlson, Joel N. K.; Park, Jong Min; Park, So-Yeon; In Park, Jong; Choi, Yunseok; Ye, Sung-Joon

    2016-03-01

    Discrepancies between planned and delivered movements of multi-leaf collimators (MLCs) are an important source of errors in dose distributions during radiotherapy. In this work we used machine learning techniques to train models to predict these discrepancies, assessed the accuracy of the model predictions, and examined the impact these errors have on quality assurance (QA) procedures and dosimetry. Predictive leaf motion parameters for the models were calculated from the plan files, such as leaf position and velocity, whether the leaf was moving towards or away from the isocenter of the MLC, and many others. Differences in positions between synchronized DICOM-RT planning files and DynaLog files reported during QA delivery were used as a target response for training of the models. The final model is capable of predicting MLC positions during delivery to a high degree of accuracy. For moving MLC leaves, predicted positions were shown to be significantly closer to delivered positions than were planned positions. By incorporating predicted positions into dose calculations in the TPS, increases were shown in gamma passing rates against measured dose distributions recorded during QA delivery. For instance, head and neck plans with 1%/2 mm gamma criteria had an average increase in passing rate of 4.17% (SD  =  1.54%). This indicates that the inclusion of predictions during dose calculation leads to a more realistic representation of plan delivery. To assess impact on the patient, dose volumetric histograms (DVH) using delivered positions were calculated for comparison with planned and predicted DVHs. In all cases, predicted dose volumetric parameters were in closer agreement to the delivered parameters than were the planned parameters, particularly for organs at risk on the periphery of the treatment area. By incorporating the predicted positions into the TPS, the treatment planner is given a more realistic view of the dose distribution as it will truly be

  1. Accurate bearing remaining useful life prediction based on Weibull distribution and artificial neural network

    NASA Astrophysics Data System (ADS)

    Ben Ali, Jaouher; Chebel-Morello, Brigitte; Saidi, Lotfi; Malinowski, Simon; Fnaiech, Farhat

    2015-05-01

    Accurate remaining useful life (RUL) prediction of critical assets is an important challenge in condition based maintenance to improve reliability and decrease machine's breakdown and maintenance's cost. Bearing is one of the most important components in industries which need to be monitored and the user should predict its RUL. The challenge of this study is to propose an original feature able to evaluate the health state of bearings and to estimate their RUL by Prognostics and Health Management (PHM) techniques. In this paper, the proposed method is based on the data-driven prognostic approach. The combination of Simplified Fuzzy Adaptive Resonance Theory Map (SFAM) neural network and Weibull distribution (WD) is explored. WD is used just in the training phase to fit measurement and to avoid areas of fluctuation in the time domain. SFAM training process is based on fitted measurements at present and previous inspection time points as input. However, the SFAM testing process is based on real measurements at present and previous inspections. Thanks to the fuzzy learning process, SFAM has an important ability and a good performance to learn nonlinear time series. As output, seven classes are defined; healthy bearing and six states for bearing degradation. In order to find the optimal RUL prediction, a smoothing phase is proposed in this paper. Experimental results show that the proposed method can reliably predict the RUL of rolling element bearings (REBs) based on vibration signals. The proposed prediction approach can be applied to prognostic other various mechanical assets.

  2. Special purpose hybrid transfinite elements and unified computational methodology for accurately predicting thermoelastic stress waves

    NASA Technical Reports Server (NTRS)

    Tamma, Kumar K.; Railkar, Sudhir B.

    1988-01-01

    This paper represents an attempt to apply extensions of a hybrid transfinite element computational approach for accurately predicting thermoelastic stress waves. The applicability of the present formulations for capturing the thermal stress waves induced by boundary heating for the well known Danilovskaya problems is demonstrated. A unique feature of the proposed formulations for applicability to the Danilovskaya problem of thermal stress waves in elastic solids lies in the hybrid nature of the unified formulations and the development of special purpose transfinite elements in conjunction with the classical Galerkin techniques and transformation concepts. Numerical test cases validate the applicability and superior capability to capture the thermal stress waves induced due to boundary heating.

  3. ACCURATE LOW-MASS STELLAR MODELS OF KOI-126

    SciTech Connect

    Feiden, Gregory A.; Chaboyer, Brian; Dotter, Aaron

    2011-10-10

    The recent discovery of an eclipsing hierarchical triple system with two low-mass stars in a close orbit (KOI-126) by Carter et al. appeared to reinforce the evidence that theoretical stellar evolution models are not able to reproduce the observational mass-radius relation for low-mass stars. We present a set of stellar models for the three stars in the KOI-126 system that show excellent agreement with the observed radii. This agreement appears to be due to the equation of state implemented by our code. A significant dispersion in the observed mass-radius relation for fully convective stars is demonstrated; indicative of the influence of physics currently not incorporated in standard stellar evolution models. We also predict apsidal motion constants for the two M dwarf companions. These values should be observationally determined to within 1% by the end of the Kepler mission.

  4. Accurate prediction of human drug toxicity: a major challenge in drug development.

    PubMed

    Li, Albert P

    2004-11-01

    Over the past decades, a number of drugs have been withdrawn or have required special labeling due to adverse effects observed post-marketing. Species differences in drug toxicity in preclinical safety tests and the lack of sensitive biomarkers and nonrepresentative patient population in clinical trials are probable reasons for the failures in predicting human drug toxicity. It is proposed that toxicology should evolve from an empirical practice to an investigative discipline. Accurate prediction of human drug toxicity requires resources and time to be spent in clearly defining key toxic pathways and corresponding risk factors, which hopefully, will be compensated by the benefits of a lower percentage of clinical failure due to toxicity and a decreased frequency of market withdrawal due to unacceptable adverse drug effects.

  5. Accurate numerical solutions for elastic-plastic models. [LMFBR

    SciTech Connect

    Schreyer, H. L.; Kulak, R. F.; Kramer, J. M.

    1980-03-01

    The accuracy of two integration algorithms is studied for the common engineering condition of a von Mises, isotropic hardening model under plane stress. Errors in stress predictions for given total strain increments are expressed with contour plots of two parameters: an angle in the pi plane and the difference between the exact and computed yield-surface radii. The two methods are the tangent-predictor/radial-return approach and the elastic-predictor/radial-corrector algorithm originally developed by Mendelson. The accuracy of a combined tangent-predictor/radial-corrector algorithm is also investigated.

  6. Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond

    NASA Astrophysics Data System (ADS)

    Du, Xia; Zhao, Dong-Xia; Yang, Zhong-Zhi

    2013-02-01

    A new approach to characterize and measure bond strength has been developed. First, we propose a method to accurately calculate the potential acting on an electron in a molecule (PAEM) at the saddle point along a chemical bond in situ, denoted by Dpb. Then, a direct method to quickly evaluate bond strength is established. We choose some familiar molecules as models for benchmarking this method. As a practical application, the Dpb of base pairs in DNA along C-H and N-H bonds are obtained for the first time. All results show that C7-H of A-T and C8-H of G-C are the relatively weak bonds that are the injured positions in DNA damage. The significance of this work is twofold: (i) A method is developed to calculate Dpb of various sizable molecules in situ quickly and accurately; (ii) This work demonstrates the feasibility to quickly predict the bond strength in macromolecules.

  7. Fast and accurate prediction for aerodynamic forces and moments acting on satellites flying in Low-Earth Orbit

    NASA Astrophysics Data System (ADS)

    Jin, Xuhon; Huang, Fei; Hu, Pengju; Cheng, Xiaoli

    2016-11-01

    A fundamental prerequisite for satellites operating in a Low Earth Orbit (LEO) is the availability of fast and accurate prediction of non-gravitational aerodynamic forces, which is characterised by the free molecular flow regime. However, conventional computational methods like the analytical integral method and direct simulation Monte Carlo (DSMC) technique are found failing to deal with flow shadowing and multiple reflections or computationally expensive. This work develops a general computer program for the accurate calculation of aerodynamic forces in the free molecular flow regime using the test particle Monte Carlo (TPMC) method, and non-gravitational aerodynamic forces actiong on the Gravity field and steady-state Ocean Circulation Explorer (GOCE) satellite is calculated for different freestream conditions and gas-surface interaction models by the computer program.

  8. Does a more precise chemical description of protein-ligand complexes lead to more accurate prediction of binding affinity?

    PubMed

    Ballester, Pedro J; Schreyer, Adrian; Blundell, Tom L

    2014-03-24

    Predicting the binding affinities of large sets of diverse molecules against a range of macromolecular targets is an extremely challenging task. The scoring functions that attempt such computational prediction are essential for exploiting and analyzing the outputs of docking, which is in turn an important tool in problems such as structure-based drug design. Classical scoring functions assume a predetermined theory-inspired functional form for the relationship between the variables that describe an experimentally determined or modeled structure of a protein-ligand complex and its binding affinity. The inherent problem of this approach is in the difficulty of explicitly modeling the various contributions of intermolecular interactions to binding affinity. New scoring functions based on machine-learning regression models, which are able to exploit effectively much larger amounts of experimental data and circumvent the need for a predetermined functional form, have already been shown to outperform a broad range of state-of-the-art scoring functions in a widely used benchmark. Here, we investigate the impact of the chemical description of the complex on the predictive power of the resulting scoring function using a systematic battery of numerical experiments. The latter resulted in the most accurate scoring function to date on the benchmark. Strikingly, we also found that a more precise chemical description of the protein-ligand complex does not generally lead to a more accurate prediction of binding affinity. We discuss four factors that may contribute to this result: modeling assumptions, codependence of representation and regression, data restricted to the bound state, and conformational heterogeneity in data.

  9. Predictive Surface Complexation Modeling

    SciTech Connect

    Sverjensky, Dimitri A.

    2016-11-29

    Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.

  10. Combining transcription factor binding affinities with open-chromatin data for accurate gene expression prediction.

    PubMed

    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

    2017-01-09

    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.

  11. 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

  12. Personalized Orthodontic Accurate Tooth Arrangement System with Complete Teeth Model.

    PubMed

    Cheng, Cheng; Cheng, Xiaosheng; Dai, Ning; Liu, Yi; Fan, Qilei; Hou, Yulin; Jiang, Xiaotong

    2015-09-01

    The accuracy, validity and lack of relation information between dental root and jaw in tooth arrangement are key problems in tooth arrangement technology. This paper aims to describe a newly developed virtual, personalized and accurate tooth arrangement system based on complete information about dental root and skull. Firstly, a feature constraint database of a 3D teeth model is established. Secondly, for computed simulation of tooth movement, the reference planes and lines are defined by the anatomical reference points. The matching mathematical model of teeth pattern and the principle of the specific pose transformation of rigid body are fully utilized. The relation of position between dental root and alveolar bone is considered during the design process. Finally, the relative pose relationships among various teeth are optimized using the object mover, and a personalized therapeutic schedule is formulated. Experimental results show that the virtual tooth arrangement system can arrange abnormal teeth very well and is sufficiently flexible. The relation of position between root and jaw is favorable. This newly developed system is characterized by high-speed processing and quantitative evaluation of the amount of 3D movement of an individual tooth.

  13. ILT based defect simulation of inspection images accurately predicts mask defect printability on wafer

    NASA Astrophysics Data System (ADS)

    Deep, Prakash; Paninjath, Sankaranarayanan; Pereira, Mark; Buck, Peter

    2016-05-01

    At advanced technology nodes mask complexity has been increased because of large-scale use of resolution enhancement technologies (RET) which includes Optical Proximity Correction (OPC), Inverse Lithography Technology (ILT) and Source Mask Optimization (SMO). The number of defects detected during inspection of such mask increased drastically and differentiation of critical and non-critical defects are more challenging, complex and time consuming. Because of significant defectivity of EUVL masks and non-availability of actinic inspection, it is important and also challenging to predict the criticality of defects for printability on wafer. This is one of the significant barriers for the adoption of EUVL for semiconductor manufacturing. Techniques to decide criticality of defects from images captured using non actinic inspection images is desired till actinic inspection is not available. High resolution inspection of photomask images detects many defects which are used for process and mask qualification. Repairing all defects is not practical and probably not required, however it's imperative to know which defects are severe enough to impact wafer before repair. Additionally, wafer printability check is always desired after repairing a defect. AIMSTM review is the industry standard for this, however doing AIMSTM review for all defects is expensive and very time consuming. Fast, accurate and an economical mechanism is desired which can predict defect printability on wafer accurately and quickly from images captured using high resolution inspection machine. Predicting defect printability from such images is challenging due to the fact that the high resolution images do not correlate with actual mask contours. The challenge is increased due to use of different optical condition during inspection other than actual scanner condition, and defects found in such images do not have correlation with actual impact on wafer. Our automated defect simulation tool predicts

  14. Multi-omics integration accurately predicts cellular state in unexplored conditions for Escherichia coli

    PubMed Central

    Kim, Minseung; Rai, Navneet; Zorraquino, Violeta; Tagkopoulos, Ilias

    2016-01-01

    A significant obstacle in training predictive cell models is the lack of integrated data sources. We develop semi-supervised normalization pipelines and perform experimental characterization (growth, transcriptional, proteome) to create Ecomics, a consistent, quality-controlled multi-omics compendium for Escherichia coli with cohesive meta-data information. We then use this resource to train a multi-scale model that integrates four omics layers to predict genome-wide concentrations and growth dynamics. The genetic and environmental ontology reconstructed from the omics data is substantially different and complementary to the genetic and chemical ontologies. The integration of different layers confers an incremental increase in the prediction performance, as does the information about the known gene regulatory and protein-protein interactions. The predictive performance of the model ranges from 0.54 to 0.87 for the various omics layers, which far exceeds various baselines. This work provides an integrative framework of omics-driven predictive modelling that is broadly applicable to guide biological discovery. PMID:27713404

  15. Using a highly accurate self-stop Cu-CMP model in the design flow

    NASA Astrophysics Data System (ADS)

    Izuha, Kyoko; Sakairi, Takashi; Shibuki, Shunichi; Bora, Monalisa; Hatem, Osama; Ghulghazaryan, Ruben; Strecker, Norbert; Wilson, Jeff; Takeshita, Noritsugu

    2010-03-01

    An accurate model for the self-stop copper chemical mechanical polishing (Cu-CMP) process has been developed using CMP modeling technology from Mentor Graphics. This technology was applied on data from Sony to create and optimize copper electroplating (ECD), Cu-CMP, and barrier metal polishing (BM-CMP) process models. These models take into account layout pattern dependency, long range diffusion and planarization effects, as well as microloading from local pattern density. The developed ECD model accurately predicted erosion and dishing over the entire range of width and space combinations present on the test chip. Then, the results of the ECD model were used as an initial structure to model the Cu-CMP step. Subsequently, the result of Cu-CMP was used for the BM-CMP model creation. The created model was successful in reproducing the measured data, including trends for a broad range of metal width and densities. Its robustness is demonstrated by the fact that it gives acceptable prediction of final copper thickness data although the calibration data included noise from line scan measurements. Accuracy of the Cu-CMP model has a great impact on the prediction results for BM-CMP. This is a critical feature for the modeling of high precision CMP such as self-stop Cu-CMP. Finally, the developed model could successfully extract planarity hotspots that helped identify potential problems in production chips before they were manufactured. The output thickness values of metal and dielectric can be used to drive layout enhancement tools and improve the accuracy of timing analysis.

  16. Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

    NASA Astrophysics Data System (ADS)

    Shvab, I.; Sadus, Richard J.

    2013-11-01

    The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g/cm3 for a wide range of temperatures (298-650 K) and pressures (0.1-700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC/E and TIP4P/2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC/E and TIP4P/2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K.

  17. Intermolecular potentials and the accurate prediction of the thermodynamic properties of water.

    PubMed

    Shvab, I; Sadus, Richard J

    2013-11-21

    The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g∕cm(3) for a wide range of temperatures (298-650 K) and pressures (0.1-700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC∕E and TIP4P∕2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC∕E and TIP4P∕2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K.

  18. Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

    SciTech Connect

    Shvab, I.; Sadus, Richard J.

    2013-11-21

    The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g/cm{sup 3} for a wide range of temperatures (298–650 K) and pressures (0.1–700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC/E and TIP4P/2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC/E and TIP4P/2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K.

  19. An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.

    PubMed

    Wang, Jia-Nan; Jin, Jun-Ling; Geng, Yun; Sun, Shi-Ling; Xu, Hong-Liang; Lu, Ying-Hua; Su, Zhong-Min

    2013-03-15

    Recently, the extreme learning machine neural network (ELMNN) as a valid computing method has been proposed to predict the nonlinear optical property successfully (Wang et al., J. Comput. Chem. 2012, 33, 231). In this work, first, we follow this line of work to predict the electronic excitation energies using the ELMNN method. Significantly, the root mean square deviation of the predicted electronic excitation energies of 90 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) derivatives between the predicted and experimental values has been reduced to 0.13 eV. Second, four groups of molecule descriptors are considered when building the computing models. The results show that the quantum chemical descriptions have the closest intrinsic relation with the electronic excitation energy values. Finally, a user-friendly web server (EEEBPre: Prediction of electronic excitation energies for BODIPY dyes), which is freely accessible to public at the web site: http://202.198.129.218, has been built for prediction. This web server can return the predicted electronic excitation energy values of BODIPY dyes that are high consistent with the experimental values. We hope that this web server would be helpful to theoretical and experimental chemists in related research.

  20. Distance scaling method for accurate prediction of slowly varying magnetic fields in satellite missions

    NASA Astrophysics Data System (ADS)

    Zacharias, Panagiotis P.; Chatzineofytou, Elpida G.; Spantideas, Sotirios T.; Capsalis, Christos N.

    2016-07-01

    In the present work, the determination of the magnetic behavior of localized magnetic sources from near-field measurements is examined. The distance power law of the magnetic field fall-off is used in various cases to accurately predict the magnetic signature of an equipment under test (EUT) consisting of multiple alternating current (AC) magnetic sources. Therefore, parameters concerning the location of the observation points (magnetometers) are studied towards this scope. The results clearly show that these parameters are independent of the EUT's size and layout. Additionally, the techniques developed in the present study enable the placing of the magnetometers close to the EUT, thus achieving high signal-to-noise ratio (SNR). Finally, the proposed method is verified by real measurements, using a mobile phone as an EUT.

  1. 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.

  2. Accurate and scalable social recommendation using mixed-membership stochastic block models

    PubMed Central

    Godoy-Lorite, Antonia; Moore, Cristopher

    2016-01-01

    With increasing amounts of information available, modeling and predicting user preferences—for books or articles, for example—are becoming more important. We present a collaborative filtering model, with an associated scalable algorithm, that makes accurate predictions of users’ ratings. Like previous approaches, we assume that there are groups of users and of items and that the rating a user gives an item is determined by their respective group memberships. However, we allow each user and each item to belong simultaneously to mixtures of different groups and, unlike many popular approaches such as matrix factorization, we do not assume that users in each group prefer a single group of items. In particular, we do not assume that ratings depend linearly on a measure of similarity, but allow probability distributions of ratings to depend freely on the user’s and item’s groups. The resulting overlapping groups and predicted ratings can be inferred with an expectation-maximization algorithm whose running time scales linearly with the number of observed ratings. Our approach enables us to predict user preferences in large datasets and is considerably more accurate than the current algorithms for such large datasets. PMID:27911773

  3. Measuring solar reflectance Part I: Defining a metric that accurately predicts solar heat gain

    SciTech Connect

    Levinson, Ronnen; Akbari, Hashem; Berdahl, Paul

    2010-05-14

    Solar reflectance can vary with the spectral and angular distributions of incident sunlight, which in turn depend on surface orientation, solar position and atmospheric conditions. A widely used solar reflectance metric based on the ASTM Standard E891 beam-normal solar spectral irradiance underestimates the solar heat gain of a spectrally selective 'cool colored' surface because this irradiance contains a greater fraction of near-infrared light than typically found in ordinary (unconcentrated) global sunlight. At mainland U.S. latitudes, this metric RE891BN can underestimate the annual peak solar heat gain of a typical roof or pavement (slope {le} 5:12 [23{sup o}]) by as much as 89 W m{sup -2}, and underestimate its peak surface temperature by up to 5 K. Using R{sub E891BN} to characterize roofs in a building energy simulation can exaggerate the economic value N of annual cool-roof net energy savings by as much as 23%. We define clear-sky air mass one global horizontal ('AM1GH') solar reflectance R{sub g,0}, a simple and easily measured property that more accurately predicts solar heat gain. R{sub g,0} predicts the annual peak solar heat gain of a roof or pavement to within 2 W m{sup -2}, and overestimates N by no more than 3%. R{sub g,0} is well suited to rating the solar reflectances of roofs, pavements and walls. We show in Part II that R{sub g,0} can be easily and accurately measured with a pyranometer, a solar spectrophotometer or version 6 of the Solar Spectrum Reflectometer.

  4. Point-of-care cardiac troponin test accurately predicts heat stroke severity in rats.

    PubMed

    Audet, Gerald N; Quinn, Carrie M; Leon, Lisa R

    2015-11-15

    Heat stroke (HS) remains a significant public health concern. Despite the substantial threat posed by HS, there is still no field or clinical test of HS severity. We suggested previously that circulating cardiac troponin (cTnI) could serve as a robust biomarker of HS severity after heating. In the present study, we hypothesized that (cTnI) point-of-care test (ctPOC) could be used to predict severity and organ damage at the onset of HS. Conscious male Fischer 344 rats (n = 16) continuously monitored for heart rate (HR), blood pressure (BP), and core temperature (Tc) (radiotelemetry) were heated to maximum Tc (Tc,Max) of 41.9 ± 0.1°C and recovered undisturbed for 24 h at an ambient temperature of 20°C. Blood samples were taken at Tc,Max and 24 h after heat via submandibular bleed and analyzed on ctPOC test. POC cTnI band intensity was ranked using a simple four-point scale via two blinded observers and compared with cTnI levels measured by a clinical blood analyzer. Blood was also analyzed for biomarkers of systemic organ damage. HS severity, as previously defined using HR, BP, and recovery Tc profile during heat exposure, correlated strongly with cTnI (R(2) = 0.69) at Tc,Max. POC cTnI band intensity ranking accurately predicted cTnI levels (R(2) = 0.64) and HS severity (R(2) = 0.83). Five markers of systemic organ damage also correlated with ctPOC score (albumin, alanine aminotransferase, blood urea nitrogen, cholesterol, and total bilirubin; R(2) > 0.4). This suggests that cTnI POC tests can accurately determine HS severity and could serve as simple, portable, cost-effective HS field tests.

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

    NASA Astrophysics Data System (ADS)

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

    2015-02-01

    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.

  6. 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).

  7. ChIP-seq Accurately Predicts Tissue-Specific Activity of Enhancers

    SciTech Connect

    Visel, Axel; Blow, Matthew J.; Li, Zirong; Zhang, Tao; Akiyama, Jennifer A.; Holt, Amy; Plajzer-Frick, Ingrid; Shoukry, Malak; Wright, Crystal; Chen, Feng; Afzal, Veena; Ren, Bing; Rubin, Edward M.; Pennacchio, Len A.

    2009-02-01

    A major yet unresolved quest in decoding the human genome is the identification of the regulatory sequences that control the spatial and temporal expression of genes. Distant-acting transcriptional enhancers are particularly challenging to uncover since they are scattered amongst the vast non-coding portion of the genome. Evolutionary sequence constraint can facilitate the discovery of enhancers, but fails to predict when and where they are active in vivo. Here, we performed chromatin immunoprecipitation with the enhancer-associated protein p300, followed by massively-parallel sequencing, to map several thousand in vivo binding sites of p300 in mouse embryonic forebrain, midbrain, and limb tissue. We tested 86 of these sequences in a transgenic mouse assay, which in nearly all cases revealed reproducible enhancer activity in those tissues predicted by p300 binding. Our results indicate that in vivo mapping of p300 binding is a highly accurate means for identifying enhancers and their associated activities and suggest that such datasets will be useful to study the role of tissue-specific enhancers in human biology and disease on a genome-wide scale.

  8. Fast and accurate pressure-drop prediction in straightened atherosclerotic coronary arteries.

    PubMed

    Schrauwen, Jelle T C; Koeze, Dion J; Wentzel, Jolanda J; van de Vosse, Frans N; van der Steen, Anton F W; Gijsen, Frank J H

    2015-01-01

    Atherosclerotic disease progression in coronary arteries is influenced by wall shear stress. To compute patient-specific wall shear stress, computational fluid dynamics (CFD) is required. In this study we propose a method for computing the pressure-drop in regions proximal and distal to a plaque, which can serve as a boundary condition in CFD. As a first step towards exploring the proposed method we investigated ten straightened coronary arteries. First, the flow fields were calculated with CFD and velocity profiles were fitted on the results. Second, the Navier-Stokes equation was simplified and solved with the found velocity profiles to obtain a pressure-drop estimate (Δp (1)). Next, Δp (1) was compared to the pressure-drop from CFD (Δp CFD) as a validation step. Finally, the velocity profiles, and thus the pressure-drop were predicted based on geometry and flow, resulting in Δp geom. We found that Δp (1) adequately estimated Δp CFD with velocity profiles that have one free parameter β. This β was successfully related to geometry and flow, resulting in an excellent agreement between Δp CFD and Δp geom: 3.9 ± 4.9% difference at Re = 150. We showed that this method can quickly and accurately predict pressure-drop on the basis of geometry and flow in straightened coronary arteries that are mildly diseased.

  9. Accurate load prediction by BEM with airfoil data from 3D RANS simulations

    NASA Astrophysics Data System (ADS)

    Schneider, Marc S.; Nitzsche, Jens; Hennings, Holger

    2016-09-01

    In this paper, two methods for the extraction of airfoil coefficients from 3D CFD simulations of a wind turbine rotor are investigated, and these coefficients are used to improve the load prediction of a BEM code. The coefficients are extracted from a number of steady RANS simulations, using either averaging of velocities in annular sections, or an inverse BEM approach for determination of the induction factors in the rotor plane. It is shown that these 3D rotor polars are able to capture the rotational augmentation at the inner part of the blade as well as the load reduction by 3D effects close to the blade tip. They are used as input to a simple BEM code and the results of this BEM with 3D rotor polars are compared to the predictions of BEM with 2D airfoil coefficients plus common empirical corrections for stall delay and tip loss. While BEM with 2D airfoil coefficients produces a very different radial distribution of loads than the RANS simulation, the BEM with 3D rotor polars manages to reproduce the loads from RANS very accurately for a variety of load cases, as long as the blade pitch angle is not too different from the cases from which the polars were extracted.

  10. The importance of accurate muscle modelling for biomechanical analyses: a case study with a lizard skull

    PubMed Central

    Gröning, Flora; Jones, Marc E. H.; Curtis, Neil; Herrel, Anthony; O'Higgins, Paul; Evans, Susan E.; Fagan, Michael J.

    2013-01-01

    Computer-based simulation techniques such as multi-body dynamics analysis are becoming increasingly popular in the field of skull mechanics. Multi-body models can be used for studying the relationships between skull architecture, muscle morphology and feeding performance. However, to be confident in the modelling results, models need to be validated against experimental data, and the effects of uncertainties or inaccuracies in the chosen model attributes need to be assessed with sensitivity analyses. Here, we compare the bite forces predicted by a multi-body model of a lizard (Tupinambis merianae) with in vivo measurements, using anatomical data collected from the same specimen. This subject-specific model predicts bite forces that are very close to the in vivo measurements and also shows a consistent increase in bite force as the bite position is moved posteriorly on the jaw. However, the model is very sensitive to changes in muscle attributes such as fibre length, intrinsic muscle strength and force orientation, with bite force predictions varying considerably when these three variables are altered. We conclude that accurate muscle measurements are crucial to building realistic multi-body models and that subject-specific data should be used whenever possible. PMID:23614944

  11. Thermal barrier coating life prediction model development

    NASA Technical Reports Server (NTRS)

    Meier, Susan M.; Nissley, David M.; Sheffler, Keith D.; Cruse, Thomas A.

    1991-01-01

    A thermal barrier coated (TBC) turbine component design system, including an accurate TBC life prediction model, is needed to realize the full potential of available TBC engine performance and/or durability benefits. The objective of this work, which was sponsored in part by NASA, was to generate a life prediction model for electron beam - physical vapor deposited (EB-PVD) zirconia TBC. Specific results include EB-PVD zirconia mechanical and physical properties, coating adherence strength measurements, interfacial oxide growth characteristics, quantitative cyclic thermal spallation life data, and a spallation life model.

  12. Fast and accurate numerical method for predicting gas chromatography retention time.

    PubMed

    Claumann, Carlos Alberto; Wüst Zibetti, André; Bolzan, Ariovaldo; Machado, Ricardo A F; Pinto, Leonel Teixeira

    2015-08-07

    Predictive modeling for gas chromatography compound retention depends on the retention factor (ki) and on the flow of the mobile phase. Thus, different approaches for determining an analyte ki in column chromatography have been developed. The main one is based on the thermodynamic properties of the component and on the characteristics of the stationary phase. These models can be used to estimate the parameters and to optimize the programming of temperatures, in gas chromatography, for the separation of compounds. Different authors have proposed the use of numerical methods for solving these models, but these methods demand greater computational time. Hence, a new method for solving the predictive modeling of analyte retention time is presented. This algorithm is an alternative to traditional methods because it transforms its attainments into root determination problems within defined intervals. The proposed approach allows for tr calculation, with accuracy determined by the user of the methods, and significant reductions in computational time; it can also be used to evaluate the performance of other prediction methods.

  13. Predicting repeat self-harm in children--how accurate can we expect to be?

    PubMed

    Chitsabesan, Prathiba; Harrington, Richard; Harrington, Valerie; Tomenson, Barbara

    2003-01-01

    The main objective of the study was to find which variables predict repetition of deliberate self-harm in children. The study is based on a group of children who took part in a randomized control trial investigating the effects of a home-based family intervention for children who had deliberately poisoned themselves. These children had a range of baseline and outcome measures collected on two occasions (two and six months follow-up). Outcome data were collected from 149 (92 %) of the initial 162 children over the six months. Twenty-three children made a further deliberate self-harm attempt within the follow-up period. A number of variables at baseline were found to be significantly associated with repeat self-harm. Parental mental health and a history of previous attempts were the strongest predictors. A model of prediction of further deliberate self-harm combining these significant individual variables produced a high positive predictive value (86 %) but had low sensitivity (28 %). Predicting repeat self-harm in children is difficult, even with a comprehensive series of assessments over multiple time points, and we need to adapt services with this in mind. We propose a model of service provision which takes these findings into account.

  14. Towards an accurate understanding of UHMWPE visco-dynamic behaviour for numerical modelling of implants.

    PubMed

    Quinci, Federico; Dressler, Matthew; Strickland, Anthony M; Limbert, Georges

    2014-04-01

    Considerable progress has been made in understanding implant wear and developing numerical models to predict wear for new orthopaedic devices. However any model of wear could be improved through a more accurate representation of the biomaterial mechanics, including time-varying dynamic and inelastic behaviour such as viscosity and plastic deformation. In particular, most computational models of wear of UHMWPE implement a time-invariant version of Archard's law that links the volume of worn material to the contact pressure between the metal implant and the polymeric tibial insert. During in-vivo conditions, however, the contact area is a time-varying quantity and is therefore dependent upon the dynamic deformation response of the material. From this observation one can conclude that creep deformations of UHMWPE may be very important to consider when conducting computational wear analyses, in stark contrast to what can be found in the literature. In this study, different numerical modelling techniques are compared with experimental creep testing on a unicondylar knee replacement system in a physiologically representative context. Linear elastic, plastic and time-varying visco-dynamic models are benchmarked using literature data to predict contact deformations, pressures and areas. The aim of this study is to elucidate the contributions of viscoelastic and plastic effects on these surface quantities. It is concluded that creep deformations have a significant effect on the contact pressure measured (experiment) and calculated (computational models) at the surface of the UHMWPE unicondylar insert. The use of a purely elastoplastic constitutive model for UHMWPE lead to compressive deformations of the insert which are much smaller than those predicted by a creep-capturing viscoelastic model (and those measured experimentally). This shows again the importance of including creep behaviour into a constitutive model in order to predict the right level of surface deformation

  15. Can radiation therapy treatment planning system accurately predict surface doses in postmastectomy radiation therapy patients?

    SciTech Connect

    Wong, Sharon; Back, Michael; Tan, Poh Wee; Lee, Khai Mun; Baggarley, Shaun; Lu, Jaide Jay

    2012-07-01

    Skin doses have been an important factor in the dose prescription for breast radiotherapy. Recent advances in radiotherapy treatment techniques, such as intensity-modulated radiation therapy (IMRT) and new treatment schemes such as hypofractionated breast therapy have made the precise determination of the surface dose necessary. Detailed information of the dose at various depths of the skin is also critical in designing new treatment strategies. The purpose of this work was to assess the accuracy of surface dose calculation by a clinically used treatment planning system and those measured by thermoluminescence dosimeters (TLDs) in a customized chest wall phantom. This study involved the construction of a chest wall phantom for skin dose assessment. Seven TLDs were distributed throughout each right chest wall phantom to give adequate representation of measured radiation doses. Point doses from the CMS Xio Registered-Sign treatment planning system (TPS) were calculated for each relevant TLD positions and results correlated. There were no significant difference between measured absorbed dose by TLD and calculated doses by the TPS (p > 0.05 (1-tailed). Dose accuracy of up to 2.21% was found. The deviations from the calculated absorbed doses were overall larger (3.4%) when wedges and bolus were used. 3D radiotherapy TPS is a useful and accurate tool to assess the accuracy of surface dose. Our studies have shown that radiation treatment accuracy expressed as a comparison between calculated doses (by TPS) and measured doses (by TLD dosimetry) can be accurately predicted for tangential treatment of the chest wall after mastectomy.

  16. Accurate prediction of cellular co-translational folding indicates proteins can switch from post- to co-translational folding

    PubMed Central

    Nissley, Daniel A.; Sharma, Ajeet K.; Ahmed, Nabeel; Friedrich, Ulrike A.; Kramer, Günter; Bukau, Bernd; O'Brien, Edward P.

    2016-01-01

    The rates at which domains fold and codons are translated are important factors in determining whether a nascent protein will co-translationally fold and function or misfold and malfunction. Here we develop a chemical kinetic model that calculates a protein domain's co-translational folding curve during synthesis using only the domain's bulk folding and unfolding rates and codon translation rates. We show that this model accurately predicts the course of co-translational folding measured in vivo for four different protein molecules. We then make predictions for a number of different proteins in yeast and find that synonymous codon substitutions, which change translation-elongation rates, can switch some protein domains from folding post-translationally to folding co-translationally—a result consistent with previous experimental studies. Our approach explains essential features of co-translational folding curves and predicts how varying the translation rate at different codon positions along a transcript's coding sequence affects this self-assembly process. PMID:26887592

  17. Accurate prediction of unsteady and time-averaged pressure loads using a hybrid Reynolds-Averaged/large-eddy simulation technique

    NASA Astrophysics Data System (ADS)

    Bozinoski, Radoslav

    Significant research has been performed over the last several years on understanding the unsteady aerodynamics of various fluid flows. Much of this work has focused on quantifying the unsteady, three-dimensional flow field effects which have proven vital to the accurate prediction of many fluid and aerodynamic problems. Up until recently, engineers have predominantly relied on steady-state simulations to analyze the inherently three-dimensional ow structures that are prevalent in many of today's "real-world" problems. Increases in computational capacity and the development of efficient numerical methods can change this and allow for the solution of the unsteady Reynolds-Averaged Navier-Stokes (RANS) equations for practical three-dimensional aerodynamic applications. An integral part of this capability has been the performance and accuracy of the turbulence models coupled with advanced parallel computing techniques. This report begins with a brief literature survey of the role fully three-dimensional, unsteady, Navier-Stokes solvers have on the current state of numerical analysis. Next, the process of creating a baseline three-dimensional Multi-Block FLOw procedure called MBFLO3 is presented. Solutions for an inviscid circular arc bump, laminar at plate, laminar cylinder, and turbulent at plate are then presented. Results show good agreement with available experimental, numerical, and theoretical data. Scalability data for the parallel version of MBFLO3 is presented and shows efficiencies of 90% and higher for processes of no less than 100,000 computational grid points. Next, the description and implementation techniques used for several turbulence models are presented. Following the successful implementation of the URANS and DES procedures, the validation data for separated, non-reattaching flows over a NACA 0012 airfoil, wall-mounted hump, and a wing-body junction geometry are presented. Results for the NACA 0012 showed significant improvement in flow predictions

  18. A multiscale red blood cell model with accurate mechanics, rheology, and dynamics.

    PubMed

    Fedosov, Dmitry A; Caswell, Bruce; Karniadakis, George Em

    2010-05-19

    Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary.

  19. Construction of feasible and accurate kinetic models of metabolism: A Bayesian approach

    PubMed Central

    Saa, Pedro A.; Nielsen, Lars K.

    2016-01-01

    Kinetic models are essential to quantitatively understand and predict the behaviour of metabolic networks. Detailed and thermodynamically feasible kinetic models of metabolism are inherently difficult to formulate and fit. They have a large number of heterogeneous parameters, are non-linear and have complex interactions. Many powerful fitting strategies are ruled out by the intractability of the likelihood function. Here, we have developed a computational framework capable of fitting feasible and accurate kinetic models using Approximate Bayesian Computation. This framework readily supports advanced modelling features such as model selection and model-based experimental design. We illustrate this approach on the tightly-regulated mammalian methionine cycle. Sampling from the posterior distribution, the proposed framework generated thermodynamically feasible parameter samples that converged on the true values, and displayed remarkable prediction accuracy in several validation tests. Furthermore, a posteriori analysis of the parameter distributions enabled appraisal of the systems properties of the network (e.g., control structure) and key metabolic regulations. Finally, the framework was used to predict missing allosteric interactions. PMID:27417285

  20. Hippocampus neuronal metabolic gene expression outperforms whole tissue data in accurately predicting Alzheimer's disease progression.

    PubMed

    Stempler, Shiri; Waldman, Yedael Y; Wolf, Lior; Ruppin, Eytan

    2012-09-01

    Numerous metabolic alterations are associated with the impairment of brain cells in Alzheimer's disease (AD). Here we use gene expression microarrays of both whole hippocampus tissue and hippocampal neurons of AD patients to investigate the ability of metabolic gene expression to predict AD progression and its cognitive decline. We find that the prediction accuracy of different AD stages is markedly higher when using neuronal expression data (0.9) than when using whole tissue expression (0.76). Furthermore, the metabolic genes' expression is shown to be as effective in predicting AD severity as the entire gene list. Remarkably, a regression model from hippocampal metabolic gene expression leads to a marked correlation of 0.57 with the Mini-Mental State Examination cognitive score. Notably, the expression of top predictive neuronal genes in AD is significantly higher than that of other metabolic genes in the brains of healthy subjects. All together, the analyses point to a subset of metabolic genes that is strongly associated with normal brain functioning and whose disruption plays a major role in AD.

  1. What input data are needed to accurately model electromagnetic fields from mobile phone base stations?

    PubMed

    Beekhuizen, Johan; Kromhout, Hans; Bürgi, Alfred; Huss, Anke; Vermeulen, Roel

    2015-01-01

    The increase in mobile communication technology has led to concern about potential health effects of radio frequency electromagnetic fields (RF-EMFs) from mobile phone base stations. Different RF-EMF prediction models have been applied to assess population exposure to RF-EMF. Our study examines what input data are needed to accurately model RF-EMF, as detailed data are not always available for epidemiological studies. We used NISMap, a 3D radio wave propagation model, to test models with various levels of detail in building and antenna input data. The model outcomes were compared with outdoor measurements taken in Amsterdam, the Netherlands. Results showed good agreement between modelled and measured RF-EMF when 3D building data and basic antenna information (location, height, frequency and direction) were used: Spearman correlations were >0.6. Model performance was not sensitive to changes in building damping parameters. Antenna-specific information about down-tilt, type and output power did not significantly improve model performance compared with using average down-tilt and power values, or assuming one standard antenna type. We conclude that 3D radio wave propagation modelling is a feasible approach to predict outdoor RF-EMF levels for ranking exposure levels in epidemiological studies, when 3D building data and information on the antenna height, frequency, location and direction are available.

  2. Predicting accurate fluorescent spectra for high molecular weight polycyclic aromatic hydrocarbons using density functional theory

    NASA Astrophysics Data System (ADS)

    Powell, Jacob; Heider, Emily C.; Campiglia, Andres; Harper, James K.

    2016-10-01

    The ability of density functional theory (DFT) methods to predict accurate fluorescence spectra for polycyclic aromatic hydrocarbons (PAHs) is explored. Two methods, PBE0 and CAM-B3LYP, are evaluated both in the gas phase and in solution. Spectra for several of the most toxic PAHs are predicted and compared to experiment, including three isomers of C24H14 and a PAH containing heteroatoms. Unusually high-resolution experimental spectra are obtained for comparison by analyzing each PAH at 4.2 K in an n-alkane matrix. All theoretical spectra visually conform to the profiles of the experimental data but are systematically offset by a small amount. Specifically, when solvent is included the PBE0 functional overestimates peaks by 16.1 ± 6.6 nm while CAM-B3LYP underestimates the same transitions by 14.5 ± 7.6 nm. These calculated spectra can be empirically corrected to decrease the uncertainties to 6.5 ± 5.1 and 5.7 ± 5.1 nm for the PBE0 and CAM-B3LYP methods, respectively. A comparison of computed spectra in the gas phase indicates that the inclusion of n-octane shifts peaks by +11 nm on average and this change is roughly equivalent for PBE0 and CAM-B3LYP. An automated approach for comparing spectra is also described that minimizes residuals between a given theoretical spectrum and all available experimental spectra. This approach identifies the correct spectrum in all cases and excludes approximately 80% of the incorrect spectra, demonstrating that an automated search of theoretical libraries of spectra may eventually become feasible.

  3. A novel fibrosis index comprising a non-cholesterol sterol accurately predicts HCV-related liver cirrhosis.

    PubMed

    Ydreborg, Magdalena; Lisovskaja, Vera; Lagging, Martin; Brehm Christensen, Peer; Langeland, Nina; Buhl, Mads Rauning; Pedersen, Court; Mørch, Kristine; Wejstål, Rune; Norkrans, Gunnar; Lindh, Magnus; Färkkilä, Martti; Westin, Johan

    2014-01-01

    Diagnosis of liver cirrhosis is essential in the management of chronic hepatitis C virus (HCV) infection. Liver biopsy is invasive and thus entails a risk of complications as well as a potential risk of sampling error. Therefore, non-invasive diagnostic tools are preferential. The aim of the present study was to create a model for accurate prediction of liver cirrhosis based on patient characteristics and biomarkers of liver fibrosis, including a panel of non-cholesterol sterols reflecting cholesterol synthesis and absorption and secretion. We evaluated variables with potential predictive significance for liver fibrosis in 278 patients originally included in a multicenter phase III treatment trial for chronic HCV infection. A stepwise multivariate logistic model selection was performed with liver cirrhosis, defined as Ishak fibrosis stage 5-6, as the outcome variable. A new index, referred to as Nordic Liver Index (NoLI) in the paper, was based on the model: Log-odds (predicting cirrhosis) = -12.17+ (age × 0.11) + (BMI (kg/m(2)) × 0.23) + (D7-lathosterol (μg/100 mg cholesterol)×(-0.013)) + (Platelet count (x10(9)/L) × (-0.018)) + (Prothrombin-INR × 3.69). The area under the ROC curve (AUROC) for prediction of cirrhosis was 0.91 (95% CI 0.86-0.96). The index was validated in a separate cohort of 83 patients and the AUROC for this cohort was similar (0.90; 95% CI: 0.82-0.98). In conclusion, the new index may complement other methods in diagnosing cirrhosis in patients with chronic HCV infection.

  4. Accurate and efficient halo-based galaxy clustering modelling with simulations

    NASA Astrophysics Data System (ADS)

    Zheng, Zheng; Guo, Hong

    2016-06-01

    Small- and intermediate-scale galaxy clustering can be used to establish the galaxy-halo connection to study galaxy formation and evolution and to tighten constraints on cosmological parameters. With the increasing precision of galaxy clustering measurements from ongoing and forthcoming large galaxy surveys, accurate models are required to interpret the data and extract relevant information. We introduce a method based on high-resolution N-body simulations to accurately and efficiently model the galaxy two-point correlation functions (2PCFs) in projected and redshift spaces. The basic idea is to tabulate all information of haloes in the simulations necessary for computing the galaxy 2PCFs within the framework of halo occupation distribution or conditional luminosity function. It is equivalent to populating galaxies to dark matter haloes and using the mock 2PCF measurements as the model predictions. Besides the accurate 2PCF calculations, the method is also fast and therefore enables an efficient exploration of the parameter space. As an example of the method, we decompose the redshift-space galaxy 2PCF into different components based on the type of galaxy pairs and show the redshift-space distortion effect in each component. The generalizations and limitations of the method are discussed.

  5. Accurate halo-model matter power spectra with dark energy, massive neutrinos and modified gravitational forces

    NASA Astrophysics Data System (ADS)

    Mead, A. J.; Heymans, C.; Lombriser, L.; Peacock, J. A.; Steele, O. I.; Winther, H. A.

    2016-06-01

    We present an accurate non-linear matter power spectrum prediction scheme for a variety of extensions to the standard cosmological paradigm, which uses the tuned halo model previously developed in Mead et al. We consider dark energy models that are both minimally and non-minimally coupled, massive neutrinos and modified gravitational forces with chameleon and Vainshtein screening mechanisms. In all cases, we compare halo-model power spectra to measurements from high-resolution simulations. We show that the tuned halo-model method can predict the non-linear matter power spectrum measured from simulations of parametrized w(a) dark energy models at the few per cent level for k < 10 h Mpc-1, and we present theoretically motivated extensions to cover non-minimally coupled scalar fields, massive neutrinos and Vainshtein screened modified gravity models that result in few per cent accurate power spectra for k < 10 h Mpc-1. For chameleon screened models, we achieve only 10 per cent accuracy for the same range of scales. Finally, we use our halo model to investigate degeneracies between different extensions to the standard cosmological model, finding that the impact of baryonic feedback on the non-linear matter power spectrum can be considered independently of modified gravity or massive neutrino extensions. In contrast, considering the impact of modified gravity and massive neutrinos independently results in biased estimates of power at the level of 5 per cent at scales k > 0.5 h Mpc-1. An updated version of our publicly available HMCODE can be found at https://github.com/alexander-mead/hmcode.

  6. Accurate prediction of drug-induced liver injury using stem cell-derived populations.

    PubMed

    Szkolnicka, Dagmara; Farnworth, Sarah L; Lucendo-Villarin, Baltasar; Storck, Christopher; Zhou, Wenli; Iredale, John P; Flint, Oliver; Hay, David C

    2014-02-01

    Despite major progress in the knowledge and management of human liver injury, there are millions of people suffering from chronic liver disease. Currently, the only cure for end-stage liver disease is orthotopic liver transplantation; however, this approach is severely limited by organ donation. Alternative approaches to restoring liver function have therefore been pursued, including the use of somatic and stem cell populations. Although such approaches are essential in developing scalable treatments, there is also an imperative to develop predictive human systems that more effectively study and/or prevent the onset of liver disease and decompensated organ function. We used a renewable human stem cell resource, from defined genetic backgrounds, and drove them through developmental intermediates to yield highly active, drug-inducible, and predictive human hepatocyte populations. Most importantly, stem cell-derived hepatocytes displayed equivalence to primary adult hepatocytes, following incubation with known hepatotoxins. In summary, we have developed a serum-free, scalable, and shippable cell-based model that faithfully predicts the potential for human liver injury. Such a resource has direct application in human modeling and, in the future, could play an important role in developing renewable cell-based therapies.

  7. Prediction models in cancer care.

    PubMed

    Vickers, Andrew J

    2011-01-01

    Prediction is ubiquitous across the spectrum of cancer care from screening to hospice. Indeed, oncology is often primarily a prediction problem; many of the early stage cancers cause no symptoms, and treatment is recommended because of a prediction that tumor progression would ultimately threaten a patient's quality of life or survival. Recent years have seen attempts to formalize risk prediction in cancer care. In place of qualitative and implicit prediction algorithms, such as cancer stage, researchers have developed statistical prediction tools that provide a quantitative estimate of the probability of a specific event for an individual patient. Prediction models generally have greater accuracy than reliance on stage or risk groupings, can incorporate novel predictors such as genomic data, and can be used more rationally to make treatment decisions. Several prediction models are now widely used in clinical practice, including the Gail model for breast cancer incidence or the Adjuvant! Online prediction model for breast cancer recurrence. Given the burgeoning complexity of diagnostic and prognostic information, there is simply no realistic alternative to incorporating multiple variables into a single prediction model. As such, the question should not be whether but how prediction models should be used to aid decision-making. Key issues will be integration of models into the electronic health record and more careful evaluation of models, particularly with respect to their effects on clinical outcomes.

  8. A high order accurate finite element algorithm for high Reynolds number flow prediction

    NASA Technical Reports Server (NTRS)

    Baker, A. J.

    1978-01-01

    A Galerkin-weighted residuals formulation is employed to establish an implicit finite element solution algorithm for generally nonlinear initial-boundary value problems. Solution accuracy, and convergence rate with discretization refinement, are quantized in several error norms, by a systematic study of numerical solutions to several nonlinear parabolic and a hyperbolic partial differential equation characteristic of the equations governing fluid flows. Solutions are generated using selective linear, quadratic and cubic basis functions. Richardson extrapolation is employed to generate a higher-order accurate solution to facilitate isolation of truncation error in all norms. Extension of the mathematical theory underlying accuracy and convergence concepts for linear elliptic equations is predicted for equations characteristic of laminar and turbulent fluid flows at nonmodest Reynolds number. The nondiagonal initial-value matrix structure introduced by the finite element theory is determined intrinsic to improved solution accuracy and convergence. A factored Jacobian iteration algorithm is derived and evaluated to yield a consequential reduction in both computer storage and execution CPU requirements while retaining solution accuracy.

  9. Accurate prediction of V1 location from cortical folds in a surface coordinate system

    PubMed Central

    Hinds, Oliver P.; Rajendran, Niranjini; Polimeni, Jonathan R.; Augustinack, Jean C.; Wiggins, Graham; Wald, Lawrence L.; Rosas, H. Diana; Potthast, Andreas; Schwartz, Eric L.; Fischl, Bruce

    2008-01-01

    Previous studies demonstrated substantial variability of the location of primary visual cortex (V1) in stereotaxic coordinates when linear volume-based registration is used to match volumetric image intensities (Amunts et al., 2000). However, other qualitative reports of V1 location (Smith, 1904; Stensaas et al., 1974; Rademacher et al., 1993) suggested a consistent relationship between V1 and the surrounding cortical folds. Here, the relationship between folds and the location of V1 is quantified using surface-based analysis to generate a probabilistic atlas of human V1. High-resolution (about 200 μm) magnetic resonance imaging (MRI) at 7 T of ex vivo human cerebral hemispheres allowed identification of the full area via the stria of Gennari: a myeloarchitectonic feature specific to V1. Separate, whole-brain scans were acquired using MRI at 1.5 T to allow segmentation and mesh reconstruction of the cortical gray matter. For each individual, V1 was manually identified in the high-resolution volume and projected onto the cortical surface. Surface-based intersubject registration (Fischl et al., 1999b) was performed to align the primary cortical folds of individual hemispheres to those of a reference template representing the average folding pattern. An atlas of V1 location was constructed by computing the probability of V1 inclusion for each cortical location in the template space. This probabilistic atlas of V1 exhibits low prediction error compared to previous V1 probabilistic atlases built in volumetric coordinates. The increased predictability observed under surface-based registration suggests that the location of V1 is more accurately predicted by the cortical folds than by the shape of the brain embedded in the volume of the skull. In addition, the high quality of this atlas provides direct evidence that surface-based intersubject registration methods are superior to volume-based methods at superimposing functional areas of cortex, and therefore are better

  10. Random generalized linear model: a highly accurate and interpretable ensemble predictor

    PubMed Central

    2013-01-01

    Background Ensemble predictors such as the random forest are known to have superior accuracy but their black-box predictions are difficult to interpret. In contrast, a generalized linear model (GLM) is very interpretable especially when forward feature selection is used to construct the model. However, forward feature selection tends to overfit the data and leads to low predictive accuracy. Therefore, it remains an important research goal to combine the advantages of ensemble predictors (high accuracy) with the advantages of forward regression modeling (interpretability). To address this goal several articles have explored GLM based ensemble predictors. Since limited evaluations suggested that these ensemble predictors were less accurate than alternative predictors, they have found little attention in the literature. Results Comprehensive evaluations involving hundreds of genomic data sets, the UCI machine learning benchmark data, and simulations are used to give GLM based ensemble predictors a new and careful look. A novel bootstrap aggregated (bagged) GLM predictor that incorporates several elements of randomness and instability (random subspace method, optional interaction terms, forward variable selection) often outperforms a host of alternative prediction methods including random forests and penalized regression models (ridge regression, elastic net, lasso). This random generalized linear model (RGLM) predictor provides variable importance measures that can be used to define a “thinned” ensemble predictor (involving few features) that retains excellent predictive accuracy. Conclusion RGLM is a state of the art predictor that shares the advantages of a random forest (excellent predictive accuracy, feature importance measures, out-of-bag estimates of accuracy) with those of a forward selected generalized linear model (interpretability). These methods are implemented in the freely available R software package randomGLM. PMID:23323760

  11. TIMP2•IGFBP7 biomarker panel accurately predicts acute kidney injury in high-risk surgical patients

    PubMed Central

    Gunnerson, Kyle J.; Shaw, Andrew D.; Chawla, Lakhmir S.; Bihorac, Azra; Al-Khafaji, Ali; Kashani, Kianoush; Lissauer, Matthew; Shi, Jing; Walker, Michael G.; Kellum, John A.

    2016-01-01

    BACKGROUND Acute kidney injury (AKI) is an important complication in surgical patients. Existing biomarkers and clinical prediction models underestimate the risk for developing AKI. We recently reported data from two trials of 728 and 408 critically ill adult patients in whom urinary TIMP2•IGFBP7 (NephroCheck, Astute Medical) was used to identify patients at risk of developing AKI. Here we report a preplanned analysis of surgical patients from both trials to assess whether urinary tissue inhibitor of metalloproteinase 2 (TIMP-2) and insulin-like growth factor–binding protein 7 (IGFBP7) accurately identify surgical patients at risk of developing AKI. STUDY DESIGN We enrolled adult surgical patients at risk for AKI who were admitted to one of 39 intensive care units across Europe and North America. The primary end point was moderate-severe AKI (equivalent to KDIGO [Kidney Disease Improving Global Outcomes] stages 2–3) within 12 hours of enrollment. Biomarker performance was assessed using the area under the receiver operating characteristic curve, integrated discrimination improvement, and category-free net reclassification improvement. RESULTS A total of 375 patients were included in the final analysis of whom 35 (9%) developed moderate-severe AKI within 12 hours. The area under the receiver operating characteristic curve for [TIMP-2]•[IGFBP7] alone was 0.84 (95% confidence interval, 0.76–0.90; p < 0.0001). Biomarker performance was robust in sensitivity analysis across predefined subgroups (urgency and type of surgery). CONCLUSION For postoperative surgical intensive care unit patients, a single urinary TIMP2•IGFBP7 test accurately identified patients at risk for developing AKI within the ensuing 12 hours and its inclusion in clinical risk prediction models significantly enhances their performance. LEVEL OF EVIDENCE Prognostic study, level I. PMID:26816218

  12. Accurate structure prediction of peptide–MHC complexes for identifying highly immunogenic antigens

    SciTech Connect

    Park, Min-Sun; Park, Sung Yong; Miller, Keith R.; Collins, Edward J.; Lee, Ha Youn

    2013-11-01

    Designing an optimal HIV-1 vaccine faces the challenge of identifying antigens that induce a broad immune capacity. One factor to control the breadth of T cell responses is the surface morphology of a peptide–MHC complex. Here, we present an in silico protocol for predicting peptide–MHC structure. A robust signature of a conformational transition was identified during all-atom molecular dynamics, which results in a model with high accuracy. A large test set was used in constructing our protocol and we went another step further using a blind test with a wild-type peptide and two highly immunogenic mutants, which predicted substantial conformational changes in both mutants. The center residues at position five of the analogs were configured to be accessible to solvent, forming a prominent surface, while the residue of the wild-type peptide was to point laterally toward the side of the binding cleft. We then experimentally determined the structures of the blind test set, using high resolution of X-ray crystallography, which verified predicted conformational changes. Our observation strongly supports a positive association of the surface morphology of a peptide–MHC complex to its immunogenicity. Our study offers the prospect of enhancing immunogenicity of vaccines by identifying MHC binding immunogens.

  13. Combining multiple regression and principal component analysis for accurate predictions for column ozone in Peninsular Malaysia

    NASA Astrophysics Data System (ADS)

    Rajab, Jasim M.; MatJafri, M. Z.; Lim, H. S.

    2013-06-01

    This study encompasses columnar ozone modelling in the peninsular Malaysia. Data of eight atmospheric parameters [air surface temperature (AST), carbon monoxide (CO), methane (CH4), water vapour (H2Ovapour), skin surface temperature (SSKT), atmosphere temperature (AT), relative humidity (RH), and mean surface pressure (MSP)] data set, retrieved from NASA's Atmospheric Infrared Sounder (AIRS), for the entire period (2003-2008) was employed to develop models to predict the value of columnar ozone (O3) in study area. The combined method, which is based on using both multiple regressions combined with principal component analysis (PCA) modelling, was used to predict columnar ozone. This combined approach was utilized to improve the prediction accuracy of columnar ozone. Separate analysis was carried out for north east monsoon (NEM) and south west monsoon (SWM) seasons. The O3 was negatively correlated with CH4, H2Ovapour, RH, and MSP, whereas it was positively correlated with CO, AST, SSKT, and AT during both the NEM and SWM season periods. Multiple regression analysis was used to fit the columnar ozone data using the atmospheric parameter's variables as predictors. A variable selection method based on high loading of varimax rotated principal components was used to acquire subsets of the predictor variables to be comprised in the linear regression model of the atmospheric parameter's variables. It was found that the increase in columnar O3 value is associated with an increase in the values of AST, SSKT, AT, and CO and with a drop in the levels of CH4, H2Ovapour, RH, and MSP. The result of fitting the best models for the columnar O3 value using eight of the independent variables gave about the same values of the R (≈0.93) and R2 (≈0.86) for both the NEM and SWM seasons. The common variables that appeared in both regression equations were SSKT, CH4 and RH, and the principal precursor of the columnar O3 value in both the NEM and SWM seasons was SSKT.

  14. Accurate model of electron beam profiles with emittance effects for pierce guns

    NASA Astrophysics Data System (ADS)

    Zeng, Peng; Wang, Guangqiang; Wang, Jianguo; Wang, Dongyang; Li, Shuang

    2016-09-01

    Accurate prediction of electron beam profile is one of the key objectives of electron optics, and the basis for design of the practical electron gun. In this paper, an improved model describing electron beam in Pierce gun with both space charge effects and emittance effects is proposed. The theory developed by Cutler and Hines is still applied for the accelerating region of the Pierce gun, while the motion equations of the electron beams in the anode aperture and drift tunnel are improved by modifying electron optics theory with emittance. As a result, a more universal and accurate formula of the focal length of the lens for the electron beam with both effects is derived for the anode aperture with finite dimension, and a modified universal spread curve considering beam emittance is introduced in drift tunnel region. Based on these improved motion equations of the electron beam, beam profiles with space charge effects and emittance effects can be theoretically predicted, which are subsequently approved to agree well with the experimentally measured ones. The developed model here is helpful to design more applicable Pierce guns at high frequencies.

  15. A stochastic model of kinetochore-microtubule attachment accurately describes fission yeast chromosome segregation.

    PubMed

    Gay, Guillaume; Courtheoux, Thibault; Reyes, Céline; Tournier, Sylvie; Gachet, Yannick

    2012-03-19

    In fission yeast, erroneous attachments of spindle microtubules to kinetochores are frequent in early mitosis. Most are corrected before anaphase onset by a mechanism involving the protein kinase Aurora B, which destabilizes kinetochore microtubules (ktMTs) in the absence of tension between sister chromatids. In this paper, we describe a minimal mathematical model of fission yeast chromosome segregation based on the stochastic attachment and detachment of ktMTs. The model accurately reproduces the timing of correct chromosome biorientation and segregation seen in fission yeast. Prevention of attachment defects requires both appropriate kinetochore orientation and an Aurora B-like activity. The model also reproduces abnormal chromosome segregation behavior (caused by, for example, inhibition of Aurora B). It predicts that, in metaphase, merotelic attachment is prevented by a kinetochore orientation effect and corrected by an Aurora B-like activity, whereas in anaphase, it is corrected through unbalanced forces applied to the kinetochore. These unbalanced forces are sufficient to prevent aneuploidy.

  16. Raoult’s law revisited: accurately predicting equilibrium relative humidity points for humidity control experiments

    PubMed Central

    Bowler, Michael G.

    2017-01-01

    The humidity surrounding a sample is an important variable in scientific experiments. Biological samples in particular require not just a humid atmosphere but often a relative humidity (RH) that is in equilibrium with a stabilizing solution required to maintain the sample in the same state during measurements. The controlled dehydration of macromolecular crystals can lead to significant increases in crystal order, leading to higher diffraction quality. Devices that can accurately control the humidity surrounding crystals while monitoring diffraction have led to this technique being increasingly adopted, as the experiments become easier and more reproducible. Matching the RH to the mother liquor is the first step in allowing the stable mounting of a crystal. In previous work [Wheeler, Russi, Bowler & Bowler (2012). Acta Cryst. F68, 111–114], the equilibrium RHs were measured for a range of concentrations of the most commonly used precipitants in macromolecular crystallography and it was shown how these related to Raoult’s law for the equilibrium vapour pressure of water above a solution. However, a discrepancy between the measured values and those predicted by theory could not be explained. Here, a more precise humidity control device has been used to determine equilibrium RH points. The new results are in agreement with Raoult’s law. A simple argument in statistical mechanics is also presented, demonstrating that the equilibrium vapour pressure of a solvent is proportional to its mole fraction in an ideal solution: Raoult’s law. The same argument can be extended to the case where the solvent and solute molecules are of different sizes, as is the case with polymers. The results provide a framework for the correct maintenance of the RH surrounding a sample. PMID:28381983

  17. Raoult's law revisited: accurately predicting equilibrium relative humidity points for humidity control experiments.

    PubMed

    Bowler, Michael G; Bowler, David R; Bowler, Matthew W

    2017-04-01

    The humidity surrounding a sample is an important variable in scientific experiments. Biological samples in particular require not just a humid atmosphere but often a relative humidity (RH) that is in equilibrium with a stabilizing solution required to maintain the sample in the same state during measurements. The controlled dehydration of macromolecular crystals can lead to significant increases in crystal order, leading to higher diffraction quality. Devices that can accurately control the humidity surrounding crystals while monitoring diffraction have led to this technique being increasingly adopted, as the experiments become easier and more reproducible. Matching the RH to the mother liquor is the first step in allowing the stable mounting of a crystal. In previous work [Wheeler, Russi, Bowler & Bowler (2012). Acta Cryst. F68, 111-114], the equilibrium RHs were measured for a range of concentrations of the most commonly used precipitants in macromolecular crystallography and it was shown how these related to Raoult's law for the equilibrium vapour pressure of water above a solution. However, a discrepancy between the measured values and those predicted by theory could not be explained. Here, a more precise humidity control device has been used to determine equilibrium RH points. The new results are in agreement with Raoult's law. A simple argument in statistical mechanics is also presented, demonstrating that the equilibrium vapour pressure of a solvent is proportional to its mole fraction in an ideal solution: Raoult's law. The same argument can be extended to the case where the solvent and solute molecules are of different sizes, as is the case with polymers. The results provide a framework for the correct maintenance of the RH surrounding a sample.

  18. Etch modeling for accurate full-chip process proximity correction

    NASA Astrophysics Data System (ADS)

    Beale, Daniel F.; Shiely, James P.

    2005-05-01

    The challenges of the 65 nm node and beyond require new formulations of the compact convolution models used in OPC. In addition to simulating more optical and resist effects, these models must accommodate pattern distortions due to etch which can no longer be treated as small perturbations on photo-lithographic effects. (Methods for combining optical and process modules while optimizing the speed/accuracy tradeoff were described in "Advanced Model Formulations for Optical and Process Proximity Correction", D. Beale et al, SPIE 2004.) In this paper, we evaluate new physics-based etch model formulations that differ from the convolution-based process models used previously. The new models are expressed within the compact modeling framework described by J. Stirniman et al. in SPIE, vol. 3051, p469, 1997, and thus can be used for high-speed process simulation during full-chip OPC.

  19. Risk terrain modeling predicts child maltreatment.

    PubMed

    Daley, Dyann; Bachmann, Michael; Bachmann, Brittany A; Pedigo, Christian; Bui, Minh-Thuy; Coffman, Jamye

    2016-12-01

    As indicated by research on the long-term effects of adverse childhood experiences (ACEs), maltreatment has far-reaching consequences for affected children. Effective prevention measures have been elusive, partly due to difficulty in identifying vulnerable children before they are harmed. This study employs Risk Terrain Modeling (RTM), an analysis of the cumulative effect of environmental factors thought to be conducive for child maltreatment, to create a highly accurate prediction model for future substantiated child maltreatment cases in the City of Fort Worth, Texas. The model is superior to commonly used hotspot predictions and more beneficial in aiding prevention efforts in a number of ways: 1) it identifies the highest risk areas for future instances of child maltreatment with improved precision and accuracy; 2) it aids the prioritization of risk-mitigating efforts by informing about the relative importance of the most significant contributing risk factors; 3) since predictions are modeled as a function of easily obtainable data, practitioners do not have to undergo the difficult process of obtaining official child maltreatment data to apply it; 4) the inclusion of a multitude of environmental risk factors creates a more robust model with higher predictive validity; and, 5) the model does not rely on a retrospective examination of past instances of child maltreatment, but adapts predictions to changing environmental conditions. The present study introduces and examines the predictive power of this new tool to aid prevention efforts seeking to improve the safety, health, and wellbeing of vulnerable children.

  20. Accurate Models of Formation Enthalpy Created using Machine Learning and Voronoi Tessellations

    NASA Astrophysics Data System (ADS)

    Ward, Logan; Liu, Rosanne; Krishna, Amar; Hegde, Vinay; Agrawal, Ankit; Choudhary, Alok; Wolverton, Chris

    Several groups in the past decade have used high-throughput Density Functional Theory to predict the properties of hundreds of thousands of compounds. These databases provide the unique capability of being able to quickly query the properties of many compounds. Here, we explore how these datasets can also be used to create models that can predict the properties of compounds at rates several orders of magnitude faster than DFT. Our method relies on using Voronoi tessellations to derive attributes that quantitatively characterize the local environment around each atom, which then are used as input to a machine learning model. In this presentation, we will discuss the application of this technique to predicting the formation enthalpy of compounds using data from the Open Quantum Materials Database (OQMD). To date, we have found that this technique can be used to create models that are about twice as accurate as those created using the Coulomb Matrix and Partial Radial Distribution approaches and are equally as fast to evaluate.

  1. Optimal Cluster Mill Pass Scheduling With an Accurate and Rapid New Strip Crown Model

    NASA Astrophysics Data System (ADS)

    Malik, Arif S.; Grandhi, Ramana V.; Zipf, Mark E.

    2007-05-01

    Besides the requirement to roll coiled sheet at high levels of productivity, the optimal pass scheduling of cluster-type reversing cold mills presents the added challenge of assigning mill parameters that facilitate the best possible strip flatness. The pressures of intense global competition, and the requirements for increasingly thinner, higher quality specialty sheet products that are more difficult to roll, continue to force metal producers to commission innovative flatness-control technologies. This means that during the on-line computerized set-up of rolling mills, the mathematical model should not only determine the minimum total number of passes and maximum rolling speed, it should simultaneously optimize the pass-schedule so that desired flatness is assured, either by manual or automated means. In many cases today, however, on-line prediction of strip crown and corresponding flatness for the complex cluster-type rolling mills is typically addressed either by trial and error, by approximate deflection models for equivalent vertical roll-stacks, or by non-physical pattern recognition style models. The abundance of the aforementioned methods is largely due to the complexity of cluster-type mill configurations and the lack of deflection models with sufficient accuracy and speed for on-line use. Without adequate assignment of the pass-schedule set-up parameters, it may be difficult or impossible to achieve the required strip flatness. In this paper, we demonstrate optimization of cluster mill pass-schedules using a new accurate and rapid strip crown model. This pass-schedule optimization includes computations of the predicted strip thickness profile to validate mathematical constraints. In contrast to many of the existing methods for on-line prediction of strip crown and flatness on cluster mills, the demonstrated method requires minimal prior tuning and no extensive training with collected mill data. To rapidly and accurately solve the multi-contact problem

  2. A time accurate prediction of the viscous flow in a turbine stage including a rotor in motion

    NASA Astrophysics Data System (ADS)

    Shavalikul, Akamol

    In this current study, the flow field in the Pennsylvania State University Axial Flow Turbine Research Facility (AFTRF) was simulated. This study examined four sets of simulations. The first two sets are for an individual NGV and for an individual rotor. The last two sets use a multiple reference frames approach for a complete turbine stage with two different interface models: a steady circumferential average approach called a mixing plane model, and a time accurate flow simulation approach called a sliding mesh model. The NGV passage flow field was simulated using a three-dimensional Reynolds Averaged Navier-Stokes finite volume solver (RANS) with a standard kappa -- epsilon turbulence model. The mean flow distributions on the NGV surfaces and endwall surfaces were computed. The numerical solutions indicate that two passage vortices begin to be observed approximately at the mid axial chord of the NGV suction surface. The first vortex is a casing passage vortex which occurs at the corner formed by the NGV suction surface and the casing. This vortex is created by the interaction of the passage flow and the radially inward flow, while the second vortex, the hub passage vortex, is observed near the hub. These two vortices become stronger towards the NGV trailing edge. By comparing the results from the X/Cx = 1.025 plane and the X/Cx = 1.09 plane, it can be concluded that the NGV wake decays rapidly within a short axial distance downstream of the NGV. For the rotor, a set of simulations was carried out to examine the flow fields associated with different pressure side tip extension configurations, which are designed to reduce the tip leakage flow. The simulation results show that significant reductions in tip leakage mass flow rate and aerodynamic loss reduction are possible by using suitable tip platform extensions located near the pressure side corner of the blade tip. The computations used realistic turbine rotor inlet flow conditions in a linear cascade arrangement

  3. Development of Accurate Chemical Equilibrium Models for the Hanford Waste Tanks: New Thermodynamic Measurements and Model Applications

    SciTech Connect

    Felmy, Andrew R.; Mason, Marvin; Qafoku, Odeta; Xia, Yuanxian; Wang, Zheming; MacLean, Graham

    2003-03-27

    Developing accurate thermodynamic models for predicting the chemistry of the high-level waste tanks at Hanford is an extremely daunting challenge in electrolyte and radionuclide chemistry. These challenges stem from the extremely high ionic strength of the tank waste supernatants, presence of chelating agents in selected tanks, wide temperature range in processing conditions and the presence of important actinide species in multiple oxidation states. This presentation summarizes progress made to date in developing accurate models for these tank waste solutions, how these data are being used at Hanford and the important challenges that remain. New thermodynamic measurements on Sr and actinide complexation with specific chelating agents (EDTA, HEDTA and gluconate) will also be presented.

  4. Towards an Accurate Performance Modeling of Parallel SparseFactorization

    SciTech Connect

    Grigori, Laura; Li, Xiaoye S.

    2006-05-26

    We present a performance model to analyze a parallel sparseLU factorization algorithm on modern cached-based, high-end parallelarchitectures. Our model characterizes the algorithmic behavior bytakingaccount the underlying processor speed, memory system performance, aswell as the interconnect speed. The model is validated using theSuperLU_DIST linear system solver, the sparse matrices from realapplications, and an IBM POWER3 parallel machine. Our modelingmethodology can be easily adapted to study performance of other types ofsparse factorizations, such as Cholesky or QR.

  5. Searching for Computational Strategies to Accurately Predict pKas of Large Phenolic Derivatives.

    PubMed

    Rebollar-Zepeda, Aida Mariana; Campos-Hernández, Tania; Ramírez-Silva, María Teresa; Rojas-Hernández, Alberto; Galano, Annia

    2011-08-09

    Twenty-two reaction schemes have been tested, within the cluster-continuum model including up to seven explicit water molecules. They have been used in conjunction with nine different methods, within the density functional theory and with second-order Møller-Plesset. The quality of the pKa predictions was found to be strongly dependent on the chosen scheme, while only moderately influenced by the method of calculation. We recommend the E1 reaction scheme [HA + OH(-) (3H2O) ↔ A(-) (H2O) + 3H2O], since it yields mean unsigned errors (MUE) lower than 1 unit of pKa for most of the tested functionals. The best pKa values obtained from this reaction scheme are those involving calculations with PBE0 (MUE = 0.77), TPSS (MUE = 0.82), BHandHLYP (MUE = 0.82), and B3LYP (MUE = 0.86) functionals. This scheme has the additional advantage, compared to the proton exchange method, which also gives very small values of MUE, of being experiment independent. It should be kept in mind, however, that these recommendations are valid within the cluster-continuum model, using the polarizable continuum model in conjunction with the united atom Hartree-Fock cavity and the strategy based on thermodynamic cycles. Changes in any of these aspects of the used methodology may lead to different outcomes.

  6. Sequence features accurately predict genome-wide MeCP2 binding in vivo

    PubMed Central

    Rube, H. Tomas; Lee, Wooje; Hejna, Miroslav; Chen, Huaiyang; Yasui, Dag H.; Hess, John F.; LaSalle, Janine M.; Song, Jun S.; Gong, Qizhi

    2016-01-01

    Methyl-CpG binding protein 2 (MeCP2) is critical for proper brain development and expressed at near-histone levels in neurons, but the mechanism of its genomic localization remains poorly understood. Using high-resolution MeCP2-binding data, we show that DNA sequence features alone can predict binding with 88% accuracy. Integrating MeCP2 binding and DNA methylation in a probabilistic graphical model, we demonstrate that previously reported genome-wide association with methylation is in part due to MeCP2's affinity to GC-rich chromatin, a result replicated using published data. Furthermore, MeCP2 co-localizes with nucleosomes. Finally, MeCP2 binding downstream of promoters correlates with increased expression in Mecp2-deficient neurons. PMID:27008915

  7. Modeling for accurate dimensional scanning electron microscope metrology: then and now.

    PubMed

    Postek, Michael T; Vladár, András E

    2011-01-01

    A review of the evolution of modeling for accurate dimensional scanning electron microscopy is presented with an emphasis on developments in the Monte Carlo technique for modeling the generation of the electrons used for imaging and measurement. The progress of modeling for accurate metrology is discussed through a schematic technology timeline. In addition, a discussion of a future vision for accurate SEM dimensional metrology and the requirements to achieve it are presented.

  8. A General Pairwise Interaction Model Provides an Accurate Description of In Vivo Transcription Factor Binding Sites

    PubMed Central

    Santolini, Marc; Mora, Thierry; Hakim, Vincent

    2014-01-01

    The identification of transcription factor binding sites (TFBSs) on genomic DNA is of crucial importance for understanding and predicting regulatory elements in gene networks. TFBS motifs are commonly described by Position Weight Matrices (PWMs), in which each DNA base pair contributes independently to the transcription factor (TF) binding. However, this description ignores correlations between nucleotides at different positions, and is generally inaccurate: analysing fly and mouse in vivo ChIPseq data, we show that in most cases the PWM model fails to reproduce the observed statistics of TFBSs. To overcome this issue, we introduce the pairwise interaction model (PIM), a generalization of the PWM model. The model is based on the principle of maximum entropy and explicitly describes pairwise correlations between nucleotides at different positions, while being otherwise as unconstrained as possible. It is mathematically equivalent to considering a TF-DNA binding energy that depends additively on each nucleotide identity at all positions in the TFBS, like the PWM model, but also additively on pairs of nucleotides. We find that the PIM significantly improves over the PWM model, and even provides an optimal description of TFBS statistics within statistical noise. The PIM generalizes previous approaches to interdependent positions: it accounts for co-variation of two or more base pairs, and predicts secondary motifs, while outperforming multiple-motif models consisting of mixtures of PWMs. We analyse the structure of pairwise interactions between nucleotides, and find that they are sparse and dominantly located between consecutive base pairs in the flanking region of TFBS. Nonetheless, interactions between pairs of non-consecutive nucleotides are found to play a significant role in the obtained accurate description of TFBS statistics. The PIM is computationally tractable, and provides a general framework that should be useful for describing and predicting TFBSs beyond

  9. Accurate two-equation modelling of falling film flows

    NASA Astrophysics Data System (ADS)

    Ruyer-Quil, Christian

    2015-11-01

    The low-dimensional modeling of the wave dynamics of a falling liquid film on an inclined plane is revisited. The advantages and shortcomings of existing modelling approaches: weighted residual method, center-manifold analysis, consistent Saint-Venant approach are discussed and contrasted. A novel formulation of a two-equation consistent model is proposed. The proposed formulation cures the principal limitations of previous approaches: (i) apart from surface tension terms, it admits a conservative form which enables to make use of efficient numerical schemes, (ii) it recovers with less than 1 percent of error the asymptotic speed of solitary waves in the inertial regime found by DNS, (iii) it adequately captures the velocity field under the waves and in particular the wall drag. Research supported by Insitut Universitaire de France.

  10. Building accurate geometric models from abundant range imaging information

    SciTech Connect

    Diegert, C.; Sackos, J.; Nellums, R.

    1997-05-01

    The authors define two simple metrics for accuracy of models built from range imaging information. They apply the metric to a model built from a recent range image taken at the Laser Radar Development and Evaluation Facility (LDERF), Eglin AFB, using a Scannerless Range Imager (SRI) from Sandia National Laboratories. They also present graphical displays of the residual information produced as a byproduct of this measurement, and discuss mechanisms that these data suggest for further improvement in the performance of this already impressive SRI.

  11. Magnetic field models of nine CP stars from "accurate" measurements

    NASA Astrophysics Data System (ADS)

    Glagolevskij, Yu. V.

    2013-01-01

    The dipole models of magnetic fields in nine CP stars are constructed based on the measurements of metal lines taken from the literature, and performed by the LSD method with an accuracy of 10-80 G. The model parameters are compared with the parameters obtained for the same stars from the hydrogen line measurements. For six out of nine stars the same type of structure was obtained. Some parameters, such as the field strength at the poles B p and the average surface magnetic field B s differ considerably in some stars due to differences in the amplitudes of phase dependences B e (Φ) and B s (Φ), obtained by different authors. It is noted that a significant increase in the measurement accuracy has little effect on the modelling of the large-scale structures of the field. By contrast, it is more important to construct the shape of the phase dependence based on a fairly large number of field measurements, evenly distributed by the rotation period phases. It is concluded that the Zeeman component measurement methods have a strong effect on the shape of the phase dependence, and that the measurements of the magnetic field based on the lines of hydrogen are more preferable for modelling the large-scale structures of the field.

  12. An Anisotropic Hardening Model for Springback Prediction

    SciTech Connect

    Zeng, Danielle; Xia, Z. Cedric

    2005-08-05

    As more Advanced High-Strength Steels (AHSS) are heavily used for automotive body structures and closures panels, accurate springback prediction for these components becomes more challenging because of their rapid hardening characteristics and ability to sustain even higher stresses. In this paper, a modified Mroz hardening model is proposed to capture realistic Bauschinger effect at reverse loading, such as when material passes through die radii or drawbead during sheet metal forming process. This model accounts for material anisotropic yield surface and nonlinear isotropic/kinematic hardening behavior. Material tension/compression test data are used to accurately represent Bauschinger effect. The effectiveness of the model is demonstrated by comparison of numerical and experimental springback results for a DP600 straight U-channel test.

  13. Towards Accurate Prediction of Turbulent, Three-Dimensional, Recirculating Flows with the NCC

    NASA Technical Reports Server (NTRS)

    Iannetti, A.; Tacina, R.; Jeng, S.-M.; Cai, J.

    2001-01-01

    The National Combustion Code (NCC) was used to calculate the steady state, nonreacting flow field of a prototype Lean Direct Injection (LDI) swirler. This configuration used nine groups of eight holes drilled at a thirty-five degree angle to induce swirl. These nine groups created swirl in the same direction, or a corotating pattern. The static pressure drop across the holes was fixed at approximately four percent. Computations were performed on one quarter of the geometry, because the geometry is considered rotationally periodic every ninety degrees. The final computational grid used was approximately 2.26 million tetrahedral cells, and a cubic nonlinear k - epsilon model was used to model turbulence. The NCC results were then compared to time averaged Laser Doppler Velocimetry (LDV) data. The LDV measurements were performed on the full geometry, but four ninths of the geometry was measured. One-, two-, and three-dimensional representations of both flow fields are presented. The NCC computations compare both qualitatively and quantitatively well to the LDV data, but differences exist downstream. The comparison is encouraging, and shows that NCC can be used for future injector design studies. To improve the flow prediction accuracy of turbulent, three-dimensional, recirculating flow fields with the NCC, recommendations are given.

  14. Combining Modeling and Gaming for Predictive Analytics

    SciTech Connect

    Riensche, Roderick M.; Whitney, Paul D.

    2012-08-22

    Many of our most significant challenges involve people. While human behavior has long been studied, there are recent advances in computational modeling of human behavior. With advances in computational capabilities come increases in the volume and complexity of data that humans must understand in order to make sense of and capitalize on these modeling advances. Ultimately, models represent an encapsulation of human knowledge. One inherent challenge in modeling is efficient and accurate transfer of knowledge from humans to models, and subsequent retrieval. The simulated real-world environment of games presents one avenue for these knowledge transfers. In this paper we describe our approach of combining modeling and gaming disciplines to develop predictive capabilities, using formal models to inform game development, and using games to provide data for modeling.

  15. Accurate first principles model potentials for intermolecular interactions.

    PubMed

    Gordon, Mark S; Smith, Quentin A; Xu, Peng; Slipchenko, Lyudmila V

    2013-01-01

    The general effective fragment potential (EFP) method provides model potentials for any molecule that is derived from first principles, with no empirically fitted parameters. The EFP method has been interfaced with most currently used ab initio single-reference and multireference quantum mechanics (QM) methods, ranging from Hartree-Fock and coupled cluster theory to multireference perturbation theory. The most recent innovations in the EFP model have been to make the computationally expensive charge transfer term much more efficient and to interface the general EFP dispersion and exchange repulsion interactions with QM methods. Following a summary of the method and its implementation in generally available computer programs, these most recent new developments are discussed.

  16. Simple Learned Weighted Sums of Inferior Temporal Neuronal Firing Rates Accurately Predict Human Core Object Recognition Performance

    PubMed Central

    Hong, Ha; Solomon, Ethan A.; DiCarlo, James J.

    2015-01-01

    To go beyond qualitative models of the biological substrate of object recognition, we ask: can a single ventral stream neuronal linking hypothesis quantitatively account for core object recognition performance over a broad range of tasks? We measured human performance in 64 object recognition tests using thousands of challenging images that explore shape similarity and identity preserving object variation. We then used multielectrode arrays to measure neuronal population responses to those same images in visual areas V4 and inferior temporal (IT) cortex of monkeys and simulated V1 population responses. We tested leading candidate linking hypotheses and control hypotheses, each postulating how ventral stream neuronal responses underlie object recognition behavior. Specifically, for each hypothesis, we computed the predicted performance on the 64 tests and compared it with the measured pattern of human performance. All tested hypotheses based on low- and mid-level visually evoked activity (pixels, V1, and V4) were very poor predictors of the human behavioral pattern. However, simple learned weighted sums of distributed average IT firing rates exactly predicted the behavioral pattern. More elaborate linking hypotheses relying on IT trial-by-trial correlational structure, finer IT temporal codes, or ones that strictly respect the known spatial substructures of IT (“face patches”) did not improve predictive power. Although these results do not reject those more elaborate hypotheses, they suggest a simple, sufficient quantitative model: each object recognition task is learned from the spatially distributed mean firing rates (100 ms) of ∼60,000 IT neurons and is executed as a simple weighted sum of those firing rates. SIGNIFICANCE STATEMENT We sought to go beyond qualitative models of visual object recognition and determine whether a single neuronal linking hypothesis can quantitatively account for core object recognition behavior. To achieve this, we designed a

  17. Simple Learned Weighted Sums of Inferior Temporal Neuronal Firing Rates Accurately Predict Human Core Object Recognition Performance.

    PubMed

    Majaj, Najib J; Hong, Ha; Solomon, Ethan A; DiCarlo, James J

    2015-09-30

    To go beyond qualitative models of the biological substrate of object recognition, we ask: can a single ventral stream neuronal linking hypothesis quantitatively account for core object recognition performance over a broad range of tasks? We measured human performance in 64 object recognition tests using thousands of challenging images that explore shape similarity and identity preserving object variation. We then used multielectrode arrays to measure neuronal population responses to those same images in visual areas V4 and inferior temporal (IT) cortex of monkeys and simulated V1 population responses. We tested leading candidate linking hypotheses and control hypotheses, each postulating how ventral stream neuronal responses underlie object recognition behavior. Specifically, for each hypothesis, we computed the predicted performance on the 64 tests and compared it with the measured pattern of human performance. All tested hypotheses based on low- and mid-level visually evoked activity (pixels, V1, and V4) were very poor predictors of the human behavioral pattern. However, simple learned weighted sums of distributed average IT firing rates exactly predicted the behavioral pattern. More elaborate linking hypotheses relying on IT trial-by-trial correlational structure, finer IT temporal codes, or ones that strictly respect the known spatial substructures of IT ("face patches") did not improve predictive power. Although these results do not reject those more elaborate hypotheses, they suggest a simple, sufficient quantitative model: each object recognition task is learned from the spatially distributed mean firing rates (100 ms) of ∼60,000 IT neurons and is executed as a simple weighted sum of those firing rates. Significance statement: We sought to go beyond qualitative models of visual object recognition and determine whether a single neuronal linking hypothesis can quantitatively account for core object recognition behavior. To achieve this, we designed a

  18. Advancements in predictive plasma formation modeling

    NASA Astrophysics Data System (ADS)

    Purvis, Michael A.; Schafgans, Alexander; Brown, Daniel J. W.; Fomenkov, Igor; Rafac, Rob; Brown, Josh; Tao, Yezheng; Rokitski, Slava; Abraham, Mathew; Vargas, Mike; Rich, Spencer; Taylor, Ted; Brandt, David; Pirati, Alberto; Fisher, Aaron; Scott, Howard; Koniges, Alice; Eder, David; Wilks, Scott; Link, Anthony; Langer, Steven

    2016-03-01

    We present highlights from plasma simulations performed in collaboration with Lawrence Livermore National Labs. This modeling is performed to advance the rate of learning about optimal EUV generation for laser produced plasmas and to provide insights where experimental results are not currently available. The goal is to identify key physical processes necessary for an accurate and predictive model capable of simulating a wide range of conditions. This modeling will help to drive source performance scaling in support of the EUV Lithography roadmap. The model simulates pre-pulse laser interaction with the tin droplet and follows the droplet expansion into the main pulse target zone. Next, the interaction of the expanded droplet with the main laser pulse is simulated. We demonstrate the predictive nature of the code and provide comparison with experimental results.

  19. Algal productivity modeling: a step toward accurate assessments of full-scale algal cultivation.

    PubMed

    Béchet, Quentin; Chambonnière, Paul; Shilton, Andy; Guizard, Guillaume; Guieysse, Benoit

    2015-05-01

    A new biomass productivity model was parameterized for Chlorella vulgaris using short-term (<30 min) oxygen productivities from algal microcosms exposed to 6 light intensities (20-420 W/m(2)) and 6 temperatures (5-42 °C). The model was then validated against experimental biomass productivities recorded in bench-scale photobioreactors operated under 4 light intensities (30.6-74.3 W/m(2)) and 4 temperatures (10-30 °C), yielding an accuracy of ± 15% over 163 days of cultivation. This modeling approach addresses major challenges associated with the accurate prediction of algal productivity at full-scale. Firstly, while most prior modeling approaches have only considered the impact of light intensity on algal productivity, the model herein validated also accounts for the critical impact of temperature. Secondly, this study validates a theoretical approach to convert short-term oxygen productivities into long-term biomass productivities. Thirdly, the experimental methodology used has the practical advantage of only requiring one day of experimental work for complete model parameterization. The validation of this new modeling approach is therefore an important step for refining feasibility assessments of algae biotechnologies.

  20. Accurate Force Field Development for Modeling Conjugated Polymers.

    PubMed

    DuBay, Kateri H; Hall, Michelle Lynn; Hughes, Thomas F; Wu, Chuanjie; Reichman, David R; Friesner, Richard A

    2012-11-13

    The modeling of the conformational properties of conjugated polymers entails a unique challenge for classical force fields. Conjugation imposes strong constraints upon bond rotation. Planar configurations are favored, but the concomitantly shortened bond lengths result in moieties being brought into closer proximity than usual. The ensuing steric repulsions are particularly severe in the presence of side chains, straining angles, and stretching bonds to a degree infrequently found in nonconjugated systems. We herein demonstrate the resulting inaccuracies by comparing the LMP2-calculated inter-ring torsion potentials for a series of substituted stilbenes and bithiophenes to those calculated using standard classical force fields. We then implement adjustments to the OPLS-2005 force field in order to improve its ability to model such systems. Finally, we show the impact of these changes on the dihedral angle distributions, persistence lengths, and conjugation length distributions observed during molecular dynamics simulations of poly[2-methoxy-5-(2'-ethylhexyloxy)-p-phenylene vinylene] (MEH-PPV) and poly 3-hexylthiophene (P3HT), two of the most widely used conjugated polymers.

  1. Melanoma Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing melanoma cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  2. Integrative subcellular proteomic analysis allows accurate prediction of human disease-causing genes

    PubMed Central

    Zhao, Li; Chen, Yiyun; Bajaj, Amol Onkar; Eblimit, Aiden; Xu, Mingchu; Soens, Zachry T.; Wang, Feng; Ge, Zhongqi; Jung, Sung Yun; He, Feng; Li, Yumei; Wensel, Theodore G.; Qin, Jun; Chen, Rui

    2016-01-01

    Proteomic profiling on subcellular fractions provides invaluable information regarding both protein abundance and subcellular localization. When integrated with other data sets, it can greatly enhance our ability to predict gene function genome-wide. In this study, we performed a comprehensive proteomic analysis on the light-sensing compartment of photoreceptors called the outer segment (OS). By comparing with the protein profile obtained from the retina tissue depleted of OS, an enrichment score for each protein is calculated to quantify protein subcellular localization, and 84% accuracy is achieved compared with experimental data. By integrating the protein OS enrichment score, the protein abundance, and the retina transcriptome, the probability of a gene playing an essential function in photoreceptor cells is derived with high specificity and sensitivity. As a result, a list of genes that will likely result in human retinal disease when mutated was identified and validated by previous literature and/or animal model studies. Therefore, this new methodology demonstrates the synergy of combining subcellular fractionation proteomics with other omics data sets and is generally applicable to other tissues and diseases. PMID:26912414

  3. Can contaminant transport models predict breakthrough?

    USGS Publications Warehouse

    Peng, Wei-Shyuan; Hampton, Duane R.; Konikow, Leonard F.; Kambham, Kiran; Benegar, Jeffery J.

    2000-01-01

    A solute breakthrough curve measured during a two-well tracer test was successfully predicted in 1986 using specialized contaminant transport models. Water was injected into a confined, unconsolidated sand aquifer and pumped out 125 feet (38.3 m) away at the same steady rate. The injected water was spiked with bromide for over three days; the outflow concentration was monitored for a month. Based on previous tests, the horizontal hydraulic conductivity of the thick aquifer varied by a factor of seven among 12 layers. Assuming stratified flow with small dispersivities, two research groups accurately predicted breakthrough with three-dimensional (12-layer) models using curvilinear elements following the arc-shaped flowlines in this test. Can contaminant transport models commonly used in industry, that use rectangular blocks, also reproduce this breakthrough curve? The two-well test was simulated with four MODFLOW-based models, MT3D (FD and HMOC options), MODFLOWT, MOC3D, and MODFLOW-SURFACT. Using the same 12 layers and small dispersivity used in the successful 1986 simulations, these models fit almost as accurately as the models using curvilinear blocks. Subtle variations in the curves illustrate differences among the codes. Sensitivities of the results to number and size of grid blocks, number of layers, boundary conditions, and values of dispersivity and porosity are briefly presented. The fit between calculated and measured breakthrough curves degenerated as the number of layers and/or grid blocks decreased, reflecting a loss of model predictive power as the level of characterization lessened. Therefore, the breakthrough curve for most field sites can be predicted only qualitatively due to limited characterization of the hydrogeology and contaminant source strength.

  4. Predictive Models and Computational Embryology

    EPA Science Inventory

    EPA’s ‘virtual embryo’ project is building an integrative systems biology framework for predictive models of developmental toxicity. One schema involves a knowledge-driven adverse outcome pathway (AOP) framework utilizing information from public databases, standardized ontologies...

  5. Proton Fluence Prediction Models

    NASA Technical Reports Server (NTRS)

    Feynman, Joan

    1996-01-01

    Many spacecraft anomalies are caused by positively charged high energy particles impinging on the vehicle and its component parts. Here we review the current knowledge of the interplanetary particle environment in the energy ranges that are most important for these effects, 10 to 100 MeV/amu. The emphasis is on the particle environment at 1 AU. State-of-the-art engineering models are briefly described along with comments on the future work required in this field.

  6. Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB).

    PubMed

    Brandenburg, Jan Gerit; Grimme, Stefan

    2014-06-05

    The ambitious goal of organic crystal structure prediction challenges theoretical methods regarding their accuracy and efficiency. Dispersion-corrected density functional theory (DFT-D) in principle is applicable, but the computational demands, for example, to compute a huge number of polymorphs, are too high. Here, we demonstrate that this task can be carried out by a dispersion-corrected density functional tight binding (DFTB) method. The semiempirical Hamiltonian with the D3 correction can accurately and efficiently model both solid- and gas-phase inter- and intramolecular interactions at a speed up of 2 orders of magnitude compared to DFT-D. The mean absolute deviations for interaction (lattice) energies for various databases are typically 2-3 kcal/mol (10-20%), that is, only about two times larger than those for DFT-D. For zero-point phonon energies, small deviations of <0.5 kcal/mol compared to DFT-D are obtained.

  7. Predictive Modeling in Race Walking

    PubMed Central

    Wiktorowicz, Krzysztof; Przednowek, Krzysztof; Lassota, Lesław; Krzeszowski, Tomasz

    2015-01-01

    This paper presents the use of linear and nonlinear multivariable models as tools to support training process of race walkers. These models are calculated using data collected from race walkers' training events and they are used to predict the result over a 3 km race based on training loads. The material consists of 122 training plans for 21 athletes. In order to choose the best model leave-one-out cross-validation method is used. The main contribution of the paper is to propose the nonlinear modifications for linear models in order to achieve smaller prediction error. It is shown that the best model is a modified LASSO regression with quadratic terms in the nonlinear part. This model has the smallest prediction error and simplified structure by eliminating some of the predictors. PMID:26339230

  8. Prediction using patient comparison vs. modeling: a case study for mortality prediction.

    PubMed

    Hoogendoorn, Mark; El Hassouni, Ali; Mok, Kwongyen; Ghassemi, Marzyeh; Szolovits, Peter

    2016-08-01

    Information in Electronic Medical Records (EMRs) can be used to generate accurate predictions for the occurrence of a variety of health states, which can contribute to more pro-active interventions. The very nature of EMRs does make the application of off-the-shelf machine learning techniques difficult. In this paper, we study two approaches to making predictions that have hardly been compared in the past: (1) extracting high-level (temporal) features from EMRs and building a predictive model, and (2) defining a patient similarity metric and predicting based on the outcome observed for similar patients. We analyze and compare both approaches on the MIMIC-II ICU dataset to predict patient mortality and find that the patient similarity approach does not scale well and results in a less accurate model (AUC of 0.68) compared to the modeling approach (0.84). We also show that mortality can be predicted within a median of 72 hours.

  9. Thermal barrier coating life prediction model development

    NASA Technical Reports Server (NTRS)

    Hillery, R. V.; Pilsner, B. H.; Mcknight, R. L.; Cook, T. S.; Hartle, M. S.

    1988-01-01

    This report describes work performed to determine the predominat modes of degradation of a plasma sprayed thermal barrier coating system and to develop and verify life prediction models accounting for these degradation modes. The primary TBC system consisted of a low pressure plasma sprayed NiCrAlY bond coat, an air plasma sprayed ZrO2-Y2O3 top coat, and a Rene' 80 substrate. The work was divided into 3 technical tasks. The primary failure mode to be addressed was loss of the zirconia layer through spalling. Experiments showed that oxidation of the bond coat is a significant contributor to coating failure. It was evident from the test results that the species of oxide scale initially formed on the bond coat plays a role in coating degradation and failure. It was also shown that elevated temperature creep of the bond coat plays a role in coating failure. An empirical model was developed for predicting the test life of specimens with selected coating, specimen, and test condition variations. In the second task, a coating life prediction model was developed based on the data from Task 1 experiments, results from thermomechanical experiments performed as part of Task 2, and finite element analyses of the TBC system during thermal cycles. The third and final task attempted to verify the validity of the model developed in Task 2. This was done by using the model to predict the test lives of several coating variations and specimen geometries, then comparing these predicted lives to experimentally determined test lives. It was found that the model correctly predicts trends, but that additional refinement is needed to accurately predict coating life.

  10. Predictive models of battle dynamics

    NASA Astrophysics Data System (ADS)

    Jelinek, Jan

    2001-09-01

    The application of control and game theories to improve battle planning and execution requires models, which allow military strategists and commanders to reliably predict the expected outcomes of various alternatives over a long horizon into the future. We have developed probabilistic battle dynamics models, whose building blocks in the form of Markov chains are derived from the first principles, and applied them successfully in the design of the Model Predictive Task Commander package. This paper introduces basic concepts of our modeling approach and explains the probability distributions needed to compute the transition probabilities of the Markov chains.

  11. Accurate state estimation from uncertain data and models: an application of data assimilation to mathematical models of human brain tumors

    PubMed Central

    2011-01-01

    Background Data assimilation refers to methods for updating the state vector (initial condition) of a complex spatiotemporal model (such as a numerical weather model) by combining new observations with one or more prior forecasts. We consider the potential feasibility of this approach for making short-term (60-day) forecasts of the growth and spread of a malignant brain cancer (glioblastoma multiforme) in individual patient cases, where the observations are synthetic magnetic resonance images of a hypothetical tumor. Results We apply a modern state estimation algorithm (the Local Ensemble Transform Kalman Filter), previously developed for numerical weather prediction, to two different mathematical models of glioblastoma, taking into account likely errors in model parameters and measurement uncertainties in magnetic resonance imaging. The filter can accurately shadow the growth of a representative synthetic tumor for 360 days (six 60-day forecast/update cycles) in the presence of a moderate degree of systematic model error and measurement noise. Conclusions The mathematical methodology described here may prove useful for other modeling efforts in biology and oncology. An accurate forecast system for glioblastoma may prove useful in clinical settings for treatment planning and patient counseling. Reviewers This article was reviewed by Anthony Almudevar, Tomas Radivoyevitch, and Kristin Swanson (nominated by Georg Luebeck). PMID:22185645

  12. Validation of an Accurate Three-Dimensional Helical Slow-Wave Circuit Model

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1997-01-01

    The helical slow-wave circuit embodies a helical coil of rectangular tape supported in a metal barrel by dielectric support rods. Although the helix slow-wave circuit remains the mainstay of the traveling-wave tube (TWT) industry because of its exceptionally wide bandwidth, a full helical circuit, without significant dimensional approximations, has not been successfully modeled until now. Numerous attempts have been made to analyze the helical slow-wave circuit so that the performance could be accurately predicted without actually building it, but because of its complex geometry, many geometrical approximations became necessary rendering the previous models inaccurate. In the course of this research it has been demonstrated that using the simulation code, MAFIA, the helical structure can be modeled with actual tape width and thickness, dielectric support rod geometry and materials. To demonstrate the accuracy of the MAFIA model, the cold-test parameters including dispersion, on-axis interaction impedance and attenuation have been calculated for several helical TWT slow-wave circuits with a variety of support rod geometries including rectangular and T-shaped rods, as well as various support rod materials including isotropic, anisotropic and partially metal coated dielectrics. Compared with experimentally measured results, the agreement is excellent. With the accuracy of the MAFIA helical model validated, the code was used to investigate several conventional geometric approximations in an attempt to obtain the most computationally efficient model. Several simplifications were made to a standard model including replacing the helical tape with filaments, and replacing rectangular support rods with shapes conforming to the cylindrical coordinate system with effective permittivity. The approximate models are compared with the standard model in terms of cold-test characteristics and computational time. The model was also used to determine the sensitivity of various

  13. Sensor data fusion for accurate cloud presence prediction using Dempster-Shafer evidence theory.

    PubMed

    Li, Jiaming; Luo, Suhuai; Jin, Jesse S

    2010-01-01

    Sensor data fusion technology can be used to best extract useful information from multiple sensor observations. It has been widely applied in various applications such as target tracking, surveillance, robot navigation, signal and image processing. This paper introduces a novel data fusion approach in a multiple radiation sensor environment using Dempster-Shafer evidence theory. The methodology is used to predict cloud presence based on the inputs of radiation sensors. Different radiation data have been used for the cloud prediction. The potential application areas of the algorithm include renewable power for virtual power station where the prediction of cloud presence is the most challenging issue for its photovoltaic output. The algorithm is validated by comparing the predicted cloud presence with the corresponding sunshine occurrence data that were recorded as the benchmark. Our experiments have indicated that comparing to the approaches using individual sensors, the proposed data fusion approach can increase correct rate of cloud prediction by ten percent, and decrease unknown rate of cloud prediction by twenty three percent.

  14. Calibrated predictions for multivariate competing risks models.

    PubMed

    Gorfine, Malka; Hsu, Li; Zucker, David M; Parmigiani, Giovanni

    2014-04-01

    Prediction models for time-to-event data play a prominent role in assessing the individual risk of a disease, such as cancer. Accurate disease prediction models provide an efficient tool for identifying individuals at high risk, and provide the groundwork for estimating the population burden and cost of disease and for developing patient care guidelines. We focus on risk prediction of a disease in which family history is an important risk factor that reflects inherited genetic susceptibility, shared environment, and common behavior patterns. In this work family history is accommodated using frailty models, with the main novel feature being allowing for competing risks, such as other diseases or mortality. We show through a simulation study that naively treating competing risks as independent right censoring events results in non-calibrated predictions, with the expected number of events overestimated. Discrimination performance is not affected by ignoring competing risks. Our proposed prediction methodologies correctly account for competing events, are very well calibrated, and easy to implement.

  15. Model aids cuttings transport prediction

    SciTech Connect

    Gavignet, A.A. ); Sobey, I.J. )

    1989-09-01

    Drilling of highly deviated wells can be complicated by the formation of a thick bed of cuttings at low flow rates. The model proposed in this paper shows what mechanisms control the thickness of such a bed, and the model predictions are compared with experimental results.

  16. Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations.

    PubMed

    Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

    2016-02-01

    Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-`one-click' experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/.

  17. Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations

    PubMed Central

    Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

    2016-01-01

    Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-‘one-click’ experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/. PMID:26894674

  18. NESmapper: accurate prediction of leucine-rich nuclear export signals using activity-based profiles.

    PubMed

    Kosugi, Shunichi; Yanagawa, Hiroshi; Terauchi, Ryohei; Tabata, Satoshi

    2014-09-01

    The nuclear export of proteins is regulated largely through the exportin/CRM1 pathway, which involves the specific recognition of leucine-rich nuclear export signals (NESs) in the cargo proteins, and modulates nuclear-cytoplasmic protein shuttling by antagonizing the nuclear import activity mediated by importins and the nuclear import signal (NLS). Although the prediction of NESs can help to define proteins that undergo regulated nuclear export, current methods of predicting NESs, including computational tools and consensus-sequence-based searches, have limited accuracy, especially in terms of their specificity. We found that each residue within an NES largely contributes independently and additively to the entire nuclear export activity. We created activity-based profiles of all classes of NESs with a comprehensive mutational analysis in mammalian cells. The profiles highlight a number of specific activity-affecting residues not only at the conserved hydrophobic positions but also in the linker and flanking regions. We then developed a computational tool, NESmapper, to predict NESs by using profiles that had been further optimized by training and combining the amino acid properties of the NES-flanking regions. This tool successfully reduced the considerable number of false positives, and the overall prediction accuracy was higher than that of other methods, including NESsential and Wregex. This profile-based prediction strategy is a reliable way to identify functional protein motifs. NESmapper is available at http://sourceforge.net/projects/nesmapper.

  19. Accurate integral equation theory for the central force model of liquid water and ionic solutions

    NASA Astrophysics Data System (ADS)

    Ichiye, Toshiko; Haymet, A. D. J.

    1988-10-01

    The atom-atom pair correlation functions and thermodynamics of the central force model of water, introduced by Lemberg, Stillinger, and Rahman, have been calculated accurately by an integral equation method which incorporates two new developments. First, a rapid new scheme has been used to solve the Ornstein-Zernike equation. This scheme combines the renormalization methods of Allnatt, and Rossky and Friedman with an extension of the trigonometric basis-set solution of Labik and co-workers. Second, by adding approximate ``bridge'' functions to the hypernetted-chain (HNC) integral equation, we have obtained predictions for liquid water in which the hydrogen bond length and number are in good agreement with ``exact'' computer simulations of the same model force laws. In addition, for dilute ionic solutions, the ion-oxygen and ion-hydrogen coordination numbers display both the physically correct stoichiometry and good agreement with earlier simulations. These results represent a measurable improvement over both a previous HNC solution of the central force model and the ex-RISM integral equation solutions for the TIPS and other rigid molecule models of water.

  20. An endometrial gene expression signature accurately predicts recurrent implantation failure after IVF

    PubMed Central

    Koot, Yvonne E. M.; van Hooff, Sander R.; Boomsma, Carolien M.; van Leenen, Dik; Groot Koerkamp, Marian J. A.; Goddijn, Mariëtte; Eijkemans, Marinus J. C.; Fauser, Bart C. J. M.; Holstege, Frank C. P.; Macklon, Nick S.

    2016-01-01

    The primary limiting factor for effective IVF treatment is successful embryo implantation. Recurrent implantation failure (RIF) is a condition whereby couples fail to achieve pregnancy despite consecutive embryo transfers. Here we describe the collection of gene expression profiles from mid-luteal phase endometrial biopsies (n = 115) from women experiencing RIF and healthy controls. Using a signature discovery set (n = 81) we identify a signature containing 303 genes predictive of RIF. Independent validation in 34 samples shows that the gene signature predicts RIF with 100% positive predictive value (PPV). The strength of the RIF associated expression signature also stratifies RIF patients into distinct groups with different subsequent implantation success rates. Exploration of the expression changes suggests that RIF is primarily associated with reduced cellular proliferation. The gene signature will be of value in counselling and guiding further treatment of women who fail to conceive upon IVF and suggests new avenues for developing intervention. PMID:26797113

  1. Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes

    PubMed Central

    Victora, Andrea; Möller, Heiko M.; Exner, Thomas E.

    2014-01-01

    NMR chemical shift predictions based on empirical methods are nowadays indispensable tools during resonance assignment and 3D structure calculation of proteins. However, owing to the very limited statistical data basis, such methods are still in their infancy in the field of nucleic acids, especially when non-canonical structures and nucleic acid complexes are considered. Here, we present an ab initio approach for predicting proton chemical shifts of arbitrary nucleic acid structures based on state-of-the-art fragment-based quantum chemical calculations. We tested our prediction method on a diverse set of nucleic acid structures including double-stranded DNA, hairpins, DNA/protein complexes and chemically-modified DNA. Overall, our quantum chemical calculations yield highly/very accurate predictions with mean absolute deviations of 0.3–0.6 ppm and correlation coefficients (r2) usually above 0.9. This will allow for identifying misassignments and validating 3D structures. Furthermore, our calculations reveal that chemical shifts of protons involved in hydrogen bonding are predicted significantly less accurately. This is in part caused by insufficient inclusion of solvation effects. However, it also points toward shortcomings of current force fields used for structure determination of nucleic acids. Our quantum chemical calculations could therefore provide input for force field optimization. PMID:25404135

  2. Dynamics of Flexible MLI-type Debris for Accurate Orbit Prediction

    DTIC Science & Technology

    2014-09-01

    SUBJECT TERMS EOARD, orbital debris , HAMR objects, multi-layered insulation, orbital dynamics, orbit predictions, orbital propagation 16. SECURITY...illustration are orbital debris [Souce: NASA...piece of space junk (a paint fleck) during the STS-7 mission (Photo: NASA Orbital Debris Program Office

  3. Industrial Compositional Streamline Simulation for Efficient and Accurate Prediction of Gas Injection and WAG Processes

    SciTech Connect

    Margot Gerritsen

    2008-10-31

    Gas-injection processes are widely and increasingly used for enhanced oil recovery (EOR). In the United States, for example, EOR production by gas injection accounts for approximately 45% of total EOR production and has tripled since 1986. The understanding of the multiphase, multicomponent flow taking place in any displacement process is essential for successful design of gas-injection projects. Due to complex reservoir geometry, reservoir fluid properties and phase behavior, the design of accurate and efficient numerical simulations for the multiphase, multicomponent flow governing these processes is nontrivial. In this work, we developed, implemented and tested a streamline based solver for gas injection processes that is computationally very attractive: as compared to traditional Eulerian solvers in use by industry it computes solutions with a computational speed orders of magnitude higher and a comparable accuracy provided that cross-flow effects do not dominate. We contributed to the development of compositional streamline solvers in three significant ways: improvement of the overall framework allowing improved streamline coverage and partial streamline tracing, amongst others; parallelization of the streamline code, which significantly improves wall clock time; and development of new compositional solvers that can be implemented along streamlines as well as in existing Eulerian codes used by industry. We designed several novel ideas in the streamline framework. First, we developed an adaptive streamline coverage algorithm. Adding streamlines locally can reduce computational costs by concentrating computational efforts where needed, and reduce mapping errors. Adapting streamline coverage effectively controls mass balance errors that mostly result from the mapping from streamlines to pressure grid. We also introduced the concept of partial streamlines: streamlines that do not necessarily start and/or end at wells. This allows more efficient coverage and avoids

  4. Hydrometeorological model for streamflow prediction

    USGS Publications Warehouse

    Tangborn, Wendell V.

    1979-01-01

    The hydrometeorological model described in this manual was developed to predict seasonal streamflow from water in storage in a basin using streamflow and precipitation data. The model, as described, applies specifically to the Skokomish, Nisqually, and Cowlitz Rivers, in Washington State, and more generally to streams in other regions that derive seasonal runoff from melting snow. Thus the techniques demonstrated for these three drainage basins can be used as a guide for applying this method to other streams. Input to the computer program consists of daily averages of gaged runoff of these streams, and daily values of precipitation collected at Longmire, Kid Valley, and Cushman Dam. Predictions are based on estimates of the absolute storage of water, predominately as snow: storage is approximately equal to basin precipitation less observed runoff. A pre-forecast test season is used to revise the storage estimate and improve the prediction accuracy. To obtain maximum prediction accuracy for operational applications with this model , a systematic evaluation of several hydrologic and meteorologic variables is first necessary. Six input options to the computer program that control prediction accuracy are developed and demonstrated. Predictions of streamflow can be made at any time and for any length of season, although accuracy is usually poor for early-season predictions (before December 1) or for short seasons (less than 15 days). The coefficient of prediction (CP), the chief measure of accuracy used in this manual, approaches zero during the late autumn and early winter seasons and reaches a maximum of about 0.85 during the spring snowmelt season. (Kosco-USGS)

  5. Predictive Computational Modeling of Chromatin Folding

    NASA Astrophysics Data System (ADS)

    di Pierro, Miichele; Zhang, Bin; Wolynes, Peter J.; Onuchic, Jose N.

    In vivo, the human genome folds into well-determined and conserved three-dimensional structures. The mechanism driving the folding process remains unknown. We report a theoretical model (MiChroM) for chromatin derived by using the maximum entropy principle. The proposed model allows Molecular Dynamics simulations of the genome using as input the classification of loci into chromatin types and the presence of binding sites of loop forming protein CTCF. The model was trained to reproduce the Hi-C map of chromosome 10 of human lymphoblastoid cells. With no additional tuning the model was able to predict accurately the Hi-C maps of chromosomes 1-22 for the same cell line. Simulations show unknotted chromosomes, phase separation of chromatin types and a preference of chromatin of type A to sit at the periphery of the chromosomes.

  6. Comparing Predictions Made by a Prediction Model, Clinical Score, and Physicians

    PubMed Central

    Farion, K.J.; Wilk, S.; Michalowski, W.; O’Sullivan, D.; Sayyad-Shirabad, J.

    2013-01-01

    Summary Background Asthma exacerbations are one of the most common medical reasons for children to be brought to the hospital emergency department (ED). Various prediction models have been proposed to support diagnosis of exacerbations and evaluation of their severity. Objectives First, to evaluate prediction models constructed from data using machine learning techniques and to select the best performing model. Second, to compare predictions from the selected model with predictions from the Pediatric Respiratory Assessment Measure (PRAM) score, and predictions made by ED physicians. Design A two-phase study conducted in the ED of an academic pediatric hospital. In phase 1 data collected prospectively using paper forms was used to construct and evaluate five prediction models, and the best performing model was selected. In phase 2 data collected prospectively using a mobile system was used to compare the predictions of the selected prediction model with those from PRAM and ED physicians. Measurements Area under the receiver operating characteristic curve and accuracy in phase 1; accuracy, sensitivity, specificity, positive and negative predictive values in phase 2. Results In phase 1 prediction models were derived from a data set of 240 patients and evaluated using 10-fold cross validation. A naive Bayes (NB) model demonstrated the best performance and it was selected for phase 2. Evaluation in phase 2 was conducted on data from 82 patients. Predictions made by the NB model were less accurate than the PRAM score and physicians (accuracy of 70.7%, 73.2% and 78.0% respectively), however, according to McNemar’s test it is not possible to conclude that the differences between predictions are statistically significant. Conclusion Both the PRAM score and the NB model were less accurate than physicians. The NB model can handle incomplete patient data and as such may complement the PRAM score. However, it requires further research to improve its accuracy. PMID:24155790

  7. Predictive models of forest dynamics.

    PubMed

    Purves, Drew; Pacala, Stephen

    2008-06-13

    Dynamic global vegetation models (DGVMs) have shown that forest dynamics could dramatically alter the response of the global climate system to increased atmospheric carbon dioxide over the next century. But there is little agreement between different DGVMs, making forest dynamics one of the greatest sources of uncertainty in predicting future climate. DGVM predictions could be strengthened by integrating the ecological realities of biodiversity and height-structured competition for light, facilitated by recent advances in the mathematics of forest modeling, ecological understanding of diverse forest communities, and the availability of forest inventory data.

  8. Accurate prediction of the optical rotation and NMR properties for highly flexible chiral natural products.

    PubMed

    Hashmi, Muhammad Ali; Andreassend, Sarah K; Keyzers, Robert A; Lein, Matthias

    2016-09-21

    Despite advances in electronic structure theory the theoretical prediction of spectroscopic properties remains a computational challenge. This is especially true for natural products that exhibit very large conformational freedom and hence need to be sampled over many different accessible conformations. We report a strategy, which is able to predict NMR chemical shifts and more elusive properties like the optical rotation with great precision, through step-wise incremental increases of the conformational degrees of freedom. The application of this method is demonstrated for 3-epi-xestoaminol C, a chiral natural compound with a long, linear alkyl chain of 14 carbon atoms. Experimental NMR and [α]D values are reported to validate the results of the density functional theory calculations.

  9. FastRNABindR: Fast and Accurate Prediction of Protein-RNA Interface Residues.

    PubMed

    El-Manzalawy, Yasser; Abbas, Mostafa; Malluhi, Qutaibah; Honavar, Vasant

    2016-01-01

    A wide range of biological processes, including regulation of gene expression, protein synthesis, and replication and assembly of many viruses are mediated by RNA-protein interactions. However, experimental determination of the structures of protein-RNA complexes is expensive and technically challenging. Hence, a number of computational tools have been developed for predicting protein-RNA interfaces. Some of the state-of-the-art protein-RNA interface predictors rely on position-specific scoring matrix (PSSM)-based encoding of the protein sequences. The computational efforts needed for generating PSSMs severely limits the practical utility of protein-RNA interface prediction servers. In this work, we experiment with two approaches, random sampling and sequence similarity reduction, for extracting a representative reference database of protein sequences from more than 50 million protein sequences in UniRef100. Our results suggest that random sampled databases produce better PSSM profiles (in terms of the number of hits used to generate the profile and the distance of the generated profile to the corresponding profile generated using the entire UniRef100 data as well as the accuracy of the machine learning classifier trained using these profiles). Based on our results, we developed FastRNABindR, an improved version of RNABindR for predicting protein-RNA interface residues using PSSM profiles generated using 1% of the UniRef100 sequences sampled uniformly at random. To the best of our knowledge, FastRNABindR is the only protein-RNA interface residue prediction online server that requires generation of PSSM profiles for query sequences and accepts hundreds of protein sequences per submission. Our approach for determining the optimal BLAST database for a protein-RNA interface residue classification task has the potential of substantially speeding up, and hence increasing the practical utility of, other amino acid sequence based predictors of protein-protein and protein

  10. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    PubMed

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure.

  11. Oxygen-enhanced MRI accurately identifies, quantifies, and maps tumor hypoxia in preclinical cancer models

    PubMed Central

    O’Connor, James PB; Boult, Jessica KR; Jamin, Yann; Babur, Muhammad; Finegan, Katherine G; Williams, Kaye J; Little, Ross A; Jackson, Alan; Parker, Geoff JM; Reynolds, Andrew R; Waterton, John C; Robinson, Simon P

    2015-01-01

    There is a clinical need for non-invasive biomarkers of tumor hypoxia for prognostic and predictive studies, radiotherapy planning and therapy monitoring. Oxygen enhanced MRI (OE-MRI) is an emerging imaging technique for quantifying the spatial distribution and extent of tumor oxygen delivery in vivo. In OE-MRI, the longitudinal relaxation rate of protons (ΔR1) changes in proportion to the concentration of molecular oxygen dissolved in plasma or interstitial tissue fluid. Therefore, well-oxygenated tissues show positive ΔR1. We hypothesized that the fraction of tumor tissue refractory to oxygen challenge (lack of positive ΔR1, termed “Oxy-R fraction”) would be a robust biomarker of hypoxia in models with varying vascular and hypoxic features. Here we demonstrate that OE-MRI signals are accurate, precise and sensitive to changes in tumor pO2 in highly vascular 786-0 renal cancer xenografts. Furthermore, we show that Oxy-R fraction can quantify the hypoxic fraction in multiple models with differing hypoxic and vascular phenotypes, when used in combination with measurements of tumor perfusion. Finally, Oxy-R fraction can detect dynamic changes in hypoxia induced by the vasomodulator agent hydralazine. In contrast, more conventional biomarkers of hypoxia (derived from blood oxygenation-level dependent MRI and dynamic contrast-enhanced MRI) did not relate to tumor hypoxia consistently. Our results show that the Oxy-R fraction accurately quantifies tumor hypoxia non-invasively and is immediately translatable to the clinic. PMID:26659574

  12. Kinase-kernel models: accurate in silico screening of 4 million compounds across the entire human kinome.

    PubMed

    Martin, Eric; Mukherjee, Prasenjit

    2012-01-23

    Reliable in silico prediction methods promise many advantages over experimental high-throughput screening (HTS): vastly lower time and cost, affinity magnitude estimates, no requirement for a physical sample, and a knowledge-driven exploration of chemical space. For the specific case of kinases, given several hundred experimental IC(50) training measurements, the empirically parametrized profile-quantitative structure-activity relationship (profile-QSAR) and surrogate AutoShim methods developed at Novartis can predict IC(50) with a reliability approaching experimental HTS. However, in the absence of training data, prediction is much harder. The most common a priori prediction method is docking, which suffers from many limitations: It requires a protein structure, is slow, and cannot predict affinity. (1) Highly accurate profile-QSAR (2) models have now been built for roughly 100 kinases covering most of the kinome. Analyzing correlations among neighboring kinases shows that near neighbors share a high degree of SAR similarity. The novel chemogenomic kinase-kernel method reported here predicts activity for new kinases as a weighted average of predicted activities from profile-QSAR models for nearby neighbor kinases. Three different factors for weighting the neighbors were evaluated: binding site sequence identity to the kinase neighbors, similarity of the training set for each neighbor model to the compound being predicted, and accuracy of each neighbor model. Binding site sequence identity was by far most important, followed by chemical similarity. Model quality had almost no relevance. The median R(2) = 0.55 for kinase-kernel interpolations on 25% of the data of each set held out from method optimization for 51 kinase assays, approached the accuracy of median R(2) = 0.61 for the trained profile-QSAR predictions on the same held out 25% data of each set, far faster and far more accurate than docking. Validation on the full data sets from 18 additional kinase assays

  13. PREDICTIVE MODELS. Enhanced Oil Recovery Model

    SciTech Connect

    Ray, R.M.

    1992-02-26

    PREDICTIVE MODELS is a collection of five models - CFPM, CO2PM, ICPM, PFPM, and SFPM - used in the 1982-1984 National Petroleum Council study of enhanced oil recovery (EOR) potential. Each pertains to a specific EOR process designed to squeeze additional oil from aging or spent oil fields. The processes are: 1 chemical flooding, where soap-like surfactants are injected into the reservoir to wash out the oil; 2 carbon dioxide miscible flooding, where carbon dioxide mixes with the lighter hydrocarbons making the oil easier to displace; 3 in-situ combustion, which uses the heat from burning some of the underground oil to thin the product; 4 polymer flooding, where thick, cohesive material is pumped into a reservoir to push the oil through the underground rock; and 5 steamflood, where pressurized steam is injected underground to thin the oil. CFPM, the Chemical Flood Predictive Model, models micellar (surfactant)-polymer floods in reservoirs, which have been previously waterflooded to residual oil saturation. Thus, only true tertiary floods are considered. An option allows a rough estimate of oil recovery by caustic or caustic-polymer processes. CO2PM, the Carbon Dioxide miscible flooding Predictive Model, is applicable to both secondary (mobile oil) and tertiary (residual oil) floods, and to either continuous CO2 injection or water-alternating gas processes. ICPM, the In-situ Combustion Predictive Model, computes the recovery and profitability of an in-situ combustion project from generalized performance predictive algorithms. PFPM, the Polymer Flood Predictive Model, is switch-selectable for either polymer or waterflooding, and an option allows the calculation of the incremental oil recovery and economics of polymer relative to waterflooding. SFPM, the Steamflood Predictive Model, is applicable to the steam drive process, but not to cyclic steam injection (steam soak) processes.

  14. Discrete state model and accurate estimation of loop entropy of RNA secondary structures.

    PubMed

    Zhang, Jian; Lin, Ming; Chen, Rong; Wang, Wei; Liang, Jie

    2008-03-28

    Conformational entropy makes important contribution to the stability and folding of RNA molecule, but it is challenging to either measure or compute conformational entropy associated with long loops. We develop optimized discrete k-state models of RNA backbone based on known RNA structures for computing entropy of loops, which are modeled as self-avoiding walks. To estimate entropy of hairpin, bulge, internal loop, and multibranch loop of long length (up to 50), we develop an efficient sampling method based on the sequential Monte Carlo principle. Our method considers excluded volume effect. It is general and can be applied to calculating entropy of loops with longer length and arbitrary complexity. For loops of short length, our results are in good agreement with a recent theoretical model and experimental measurement. For long loops, our estimated entropy of hairpin loops is in excellent agreement with the Jacobson-Stockmayer extrapolation model. However, for bulge loops and more complex secondary structures such as internal and multibranch loops, we find that the Jacobson-Stockmayer extrapolation model has large errors. Based on estimated entropy, we have developed empirical formulae for accurate calculation of entropy of long loops in different secondary structures. Our study on the effect of asymmetric size of loops suggest that loop entropy of internal loops is largely determined by the total loop length, and is only marginally affected by the asymmetric size of the two loops. Our finding suggests that the significant asymmetric effects of loop length in internal loops measured by experiments are likely to be partially enthalpic. Our method can be applied to develop improved energy parameters important for studying RNA stability and folding, and for predicting RNA secondary and tertiary structures. The discrete model and the program used to calculate loop entropy can be downloaded at http://gila.bioengr.uic.edu/resources/RNA.html.

  15. Can tritiated water-dilution space accurately predict total body water in chukar partridges

    SciTech Connect

    Crum, B.G.; Williams, J.B.; Nagy, K.A.

    1985-11-01

    Total body water (TBW) volumes determined from the dilution space of injected tritiated water have consistently overestimated actual water volumes (determined by desiccation to constant mass) in reptiles and mammals, but results for birds are controversial. We investigated potential errors in both the dilution method and the desiccation method in an attempt to resolve this controversy. Tritiated water dilution yielded an accurate measurement of water mass in vitro. However, in vivo, this method yielded a 4.6% overestimate of the amount of water (3.1% of live body mass) in chukar partridges, apparently largely because of loss of tritium from body water to sites of dissociable hydrogens on body solids. An additional source of overestimation (approximately 2% of body mass) was loss of tritium to the solids in blood samples during distillation of blood to obtain pure water for tritium analysis. Measuring tritium activity in plasma samples avoided this problem but required measurement of, and correction for, the dry matter content in plasma. Desiccation to constant mass by lyophilization or oven-drying also overestimated the amount of water actually in the bodies of chukar partridges by 1.4% of body mass, because these values included water adsorbed onto the outside of feathers. When desiccating defeathered carcasses, oven-drying at 70 degrees C yielded TBW values identical to those obtained from lyophilization, but TBW was overestimated (0.5% of body mass) by drying at 100 degrees C due to loss of organic substances as well as water.

  16. Does preoperative cross-sectional imaging accurately predict main duct involvement in intraductal papillary mucinous neoplasm?

    PubMed

    Barron, M R; Roch, A M; Waters, J A; Parikh, J A; DeWitt, J M; Al-Haddad, M A; Ceppa, E P; House, M G; Zyromski, N J; Nakeeb, A; Pitt, H A; Schmidt, C Max

    2014-03-01

    Main pancreatic duct (MPD) involvement is a well-demonstrated risk factor for malignancy in intraductal papillary mucinous neoplasm (IPMN). Preoperative radiographic determination of IPMN type is heavily relied upon in oncologic risk stratification. We hypothesized that radiographic assessment of MPD involvement in IPMN is an accurate predictor of pathological MPD involvement. Data regarding all patients undergoing resection for IPMN at a single academic institution between 1992 and 2012 were gathered prospectively. Retrospective analysis of imaging and pathologic data was undertaken. Preoperative classification of IPMN type was based on cross-sectional imaging (MRI/magnetic resonance cholangiopancreatography (MRCP) and/or CT). Three hundred sixty-two patients underwent resection for IPMN. Of these, 334 had complete data for analysis. Of 164 suspected branch duct (BD) IPMN, 34 (20.7%) demonstrated MPD involvement on final pathology. Of 170 patients with suspicion of MPD involvement, 50 (29.4%) demonstrated no MPD involvement. Of 34 patients with suspected BD-IPMN who were found to have MPD involvement on pathology, 10 (29.4%) had invasive carcinoma. Alternatively, 2/50 (4%) of the patients with suspected MPD involvement who ultimately had isolated BD-IPMN demonstrated invasive carcinoma. Preoperative radiographic IPMN type did not correlate with final pathology in 25% of the patients. In addition, risk of invasive carcinoma correlates with pathologic presence of MPD involvement.

  17. DisoMCS: Accurately Predicting Protein Intrinsically Disordered Regions Using a Multi-Class Conservative Score Approach

    PubMed Central

    Wang, Zhiheng; Yang, Qianqian; Li, Tonghua; Cong, Peisheng

    2015-01-01

    The precise prediction of protein intrinsically disordered regions, which play a crucial role in biological procedures, is a necessary prerequisite to further the understanding of the principles and mechanisms of protein function. Here, we propose a novel predictor, DisoMCS, which is a more accurate predictor of protein intrinsically disordered regions. The DisoMCS bases on an original multi-class conservative score (MCS) obtained by sequence-order/disorder alignment. Initially, near-disorder regions are defined on fragments located at both the terminus of an ordered region connecting a disordered region. Then the multi-class conservative score is generated by sequence alignment against a known structure database and represented as order, near-disorder and disorder conservative scores. The MCS of each amino acid has three elements: order, near-disorder and disorder profiles. Finally, the MCS is exploited as features to identify disordered regions in sequences. DisoMCS utilizes a non-redundant data set as the training set, MCS and predicted secondary structure as features, and a conditional random field as the classification algorithm. In predicted near-disorder regions a residue is determined as an order or a disorder according to the optimized decision threshold. DisoMCS was evaluated by cross-validation, large-scale prediction, independent tests and CASP (Critical Assessment of Techniques for Protein Structure Prediction) tests. All results confirmed that DisoMCS was very competitive in terms of accuracy of prediction when compared with well-established publicly available disordered region predictors. It also indicated our approach was more accurate when a query has higher homologous with the knowledge database. Availability The DisoMCS is available at http://cal.tongji.edu.cn/disorder/. PMID:26090958

  18. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

    SciTech Connect

    Oyeyemi, Victor B.; Krisiloff, David B.; Keith, John A.; Libisch, Florian; Pavone, Michele; Carter, Emily A.

    2014-01-28

    Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.

  19. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

    NASA Astrophysics Data System (ADS)

    Oyeyemi, Victor B.; Krisiloff, David B.; Keith, John A.; Libisch, Florian; Pavone, Michele; Carter, Emily A.

    2014-01-01

    Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.

  20. Predictive Models of Liver Cancer

    EPA Science Inventory

    Predictive models of chemical-induced liver cancer face the challenge of bridging causative molecular mechanisms to adverse clinical outcomes. The latent sequence of intervening events from chemical insult to toxicity are poorly understood because they span multiple levels of bio...

  1. Neural network and SVM classifiers accurately predict lipid binding proteins, irrespective of sequence homology.

    PubMed

    Bakhtiarizadeh, Mohammad Reza; Moradi-Shahrbabak, Mohammad; Ebrahimi, Mansour; Ebrahimie, Esmaeil

    2014-09-07

    Due to the central roles of lipid binding proteins (LBPs) in many biological processes, sequence based identification of LBPs is of great interest. The major challenge is that LBPs are diverse in sequence, structure, and function which results in low accuracy of sequence homology based methods. Therefore, there is a need for developing alternative functional prediction methods irrespective of sequence similarity. To identify LBPs from non-LBPs, the performances of support vector machine (SVM) and neural network were compared in this study. Comprehensive protein features and various techniques were employed to create datasets. Five-fold cross-validation (CV) and independent evaluation (IE) tests were used to assess the validity of the two methods. The results indicated that SVM outperforms neural network. SVM achieved 89.28% (CV) and 89.55% (IE) overall accuracy in identification of LBPs from non-LBPs and 92.06% (CV) and 92.90% (IE) (in average) for classification of different LBPs classes. Increasing the number and the range of extracted protein features as well as optimization of the SVM parameters significantly increased the efficiency of LBPs class prediction in comparison to the only previous report in this field. Altogether, the results showed that the SVM algorithm can be run on broad, computationally calculated protein features and offers a promising tool in detection of LBPs classes. The proposed approach has the potential to integrate and improve the common sequence alignment based methods.

  2. Accurate Prediction of the Dynamical Changes within the Second PDZ Domain of PTP1e

    PubMed Central

    Cilia, Elisa; Vuister, Geerten W.; Lenaerts, Tom

    2012-01-01

    Experimental NMR relaxation studies have shown that peptide binding induces dynamical changes at the side-chain level throughout the second PDZ domain of PTP1e, identifying as such the collection of residues involved in long-range communication. Even though different computational approaches have identified subsets of residues that were qualitatively comparable, no quantitative analysis of the accuracy of these predictions was thus far determined. Here, we show that our information theoretical method produces quantitatively better results with respect to the experimental data than some of these earlier methods. Moreover, it provides a global network perspective on the effect experienced by the different residues involved in the process. We also show that these predictions are consistent within both the human and mouse variants of this domain. Together, these results improve the understanding of intra-protein communication and allostery in PDZ domains, underlining at the same time the necessity of producing similar data sets for further validation of thses kinds of methods. PMID:23209399

  3. How Accurate Is the Prediction of Maximal Oxygen Uptake with Treadmill Testing?

    PubMed Central

    Wicks, John R.; Oldridge, Neil B.

    2016-01-01

    Background Cardiorespiratory fitness measured by treadmill testing has prognostic significance in determining mortality with cardiovascular and other chronic disease states. The accuracy of a recently developed method for estimating maximal oxygen uptake (VO2peak), the heart rate index (HRI), is dependent only on heart rate (HR) and was tested against oxygen uptake (VO2), either measured or predicted from conventional treadmill parameters (speed, incline, protocol time). Methods The HRI equation, METs = 6 x HRI– 5, where HRI = maximal HR/resting HR, provides a surrogate measure of VO2peak. Forty large scale treadmill studies were identified through a systematic search using MEDLINE, Google Scholar and Web of Science in which VO2peak was either measured (TM-VO2meas; n = 20) or predicted (TM-VO2pred; n = 20) based on treadmill parameters. All studies were required to have reported group mean data of both resting and maximal HRs for determination of HR index-derived oxygen uptake (HRI-VO2). Results The 20 studies with measured VO2 (TM-VO2meas), involved 11,477 participants (median 337) with a total of 105,044 participants (median 3,736) in the 20 studies with predicted VO2 (TM-VO2pred). A difference of only 0.4% was seen between mean (±SD) VO2peak for TM- VO2meas and HRI-VO2 (6.51±2.25 METs and 6.54±2.28, respectively; p = 0.84). In contrast, there was a highly significant 21.1% difference between mean (±SD) TM-VO2pred and HRI-VO2 (8.12±1.85 METs and 6.71±1.92, respectively; p<0.001). Conclusion Although mean TM-VO2meas and HRI-VO2 were almost identical, mean TM-VO2pred was more than 20% greater than mean HRI-VO2. PMID:27875547

  4. A Foundation for the Accurate Prediction of the Soft Error Vulnerability of Scientific Applications

    SciTech Connect

    Bronevetsky, G; de Supinski, B; Schulz, M

    2009-02-13

    Understanding the soft error vulnerability of supercomputer applications is critical as these systems are using ever larger numbers of devices that have decreasing feature sizes and, thus, increasing frequency of soft errors. As many large scale parallel scientific applications use BLAS and LAPACK linear algebra routines, the soft error vulnerability of these methods constitutes a large fraction of the applications overall vulnerability. This paper analyzes the vulnerability of these routines to soft errors by characterizing how their outputs are affected by injected errors and by evaluating several techniques for predicting how errors propagate from the input to the output of each routine. The resulting error profiles can be used to understand the fault vulnerability of full applications that use these routines.

  5. Fast and Accurate Accessible Surface Area Prediction Without a Sequence Profile.

    PubMed

    Faraggi, Eshel; Kouza, Maksim; Zhou, Yaoqi; Kloczkowski, Andrzej

    2017-01-01

    A fast accessible surface area (ASA) predictor is presented. In this new approach no residue mutation profiles generated by multiple sequence alignments are used as inputs. Instead, we use only single sequence information and global features such as single-residue and two-residue compositions of the chain. The resulting predictor is both highly more efficient than sequence alignment based predictors and of comparable accuracy to them. Introduction of the global inputs significantly helps achieve this comparable accuracy. The predictor, termed ASAquick, is found to perform similarly well for so-called easy and hard cases indicating generalizability and possible usability for de-novo protein structure prediction. The source code and a Linux executables for ASAquick are available from Research and Information Systems at http://mamiris.com and from the Battelle Center for Mathematical Medicine at http://mathmed.org .

  6. A gene expression biomarker accurately predicts estrogen receptor α modulation in a human gene expression compendium

    EPA Science Inventory

    The EPA’s vision for the Endocrine Disruptor Screening Program (EDSP) in the 21st Century (EDSP21) includes utilization of high-throughput screening (HTS) assays coupled with computational modeling to prioritize chemicals with the goal of eventually replacing current Tier 1...

  7. Creation of Anatomically Accurate Computer-Aided Design (CAD) Solid Models from Medical Images

    NASA Technical Reports Server (NTRS)

    Stewart, John E.; Graham, R. Scott; Samareh, Jamshid A.; Oberlander, Eric J.; Broaddus, William C.

    1999-01-01

    Most surgical instrumentation and implants used in the world today are designed with sophisticated Computer-Aided Design (CAD)/Computer-Aided Manufacturing (CAM) software. This software automates the mechanical development of a product from its conceptual design through manufacturing. CAD software also provides a means of manipulating solid models prior to Finite Element Modeling (FEM). Few surgical products are designed in conjunction with accurate CAD models of human anatomy because of the difficulty with which these models are created. We have developed a novel technique that creates anatomically accurate, patient specific CAD solids from medical images in a matter of minutes.

  8. Enabling Computational Technologies for the Accurate Prediction/Description of Molecular Interactions in Condensed Phases

    DTIC Science & Technology

    2014-10-08

    Marenich, Christopher J. Cramer, Donald G. Truhlar, and Chang-Guo Zhan. Free Energies of Solvation with Surface , Volume, and Local Electrostatic...Effects and Atomic Surface Tensions to Represent the First Solvation Shell (Reprint), Journal of Chemical Theory and Computation, (01 2010): . doi...the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models, Physical Chemistry

  9. Improved Ecosystem Predictions of the California Current System via Accurate Light Calculations

    DTIC Science & Technology

    2010-01-01

    photosynthetically available radiation) in terms of the chlorophyll concentration and a few parameters such as the solar zenith angle. Such simple light models...and to account for all inherent optical property (IOP, namely the absorption , scatter, and backscatter coefficients) effects. However, once an...and upwelling radiance. The EcoLight-S code is also being incorporated into the final version of the spectrum -matching and look-up-table software

  10. How Accurate Are the Anthropometry Equations in in Iranian Military Men in Predicting Body Composition?

    PubMed Central

    Shakibaee, Abolfazl; Faghihzadeh, Soghrat; Alishiri, Gholam Hossein; Ebrahimpour, Zeynab; Faradjzadeh, Shahram; Sobhani, Vahid; Asgari, Alireza

    2015-01-01

    Background: The body composition varies according to different life styles (i.e. intake calories and caloric expenditure). Therefore, it is wise to record military personnel’s body composition periodically and encourage those who abide to the regulations. Different methods have been introduced for body composition assessment: invasive and non-invasive. Amongst them, the Jackson and Pollock equation is most popular. Objectives: The recommended anthropometric prediction equations for assessing men’s body composition were compared with dual-energy X-ray absorptiometry (DEXA) gold standard to develop a modified equation to assess body composition and obesity quantitatively among Iranian military men. Patients and Methods: A total of 101 military men aged 23 - 52 years old with a mean age of 35.5 years were recruited and evaluated in the present study (average height, 173.9 cm and weight, 81.5 kg). The body-fat percentages of subjects were assessed both with anthropometric assessment and DEXA scan. The data obtained from these two methods were then compared using multiple regression analysis. Results: The mean and standard deviation of body fat percentage of the DEXA assessment was 21.2 ± 4.3 and body fat percentage obtained from three Jackson and Pollock 3-, 4- and 7-site equations were 21.1 ± 5.8, 22.2 ± 6.0 and 20.9 ± 5.7, respectively. There was a strong correlation between these three equations and DEXA (R² = 0.98). Conclusions: The mean percentage of body fat obtained from the three equations of Jackson and Pollock was very close to that of body fat obtained from DEXA; however, we suggest using a modified Jackson-Pollock 3-site equation for volunteer military men because the 3-site equation analysis method is simpler and faster than other methods. PMID:26715964

  11. IrisPlex: a sensitive DNA tool for accurate prediction of blue and brown eye colour in the absence of ancestry information.

    PubMed

    Walsh, Susan; Liu, Fan; Ballantyne, Kaye N; van Oven, Mannis; Lao, Oscar; Kayser, Manfred

    2011-06-01

    A new era of 'DNA intelligence' is arriving in forensic biology, due to the impending ability to predict externally visible characteristics (EVCs) from biological material such as those found at crime scenes. EVC prediction from forensic samples, or from body parts, is expected to help concentrate police investigations towards finding unknown individuals, at times when conventional DNA profiling fails to provide informative leads. Here we present a robust and sensitive tool, termed IrisPlex, for the accurate prediction of blue and brown eye colour from DNA in future forensic applications. We used the six currently most eye colour-informative single nucleotide polymorphisms (SNPs) that previously revealed prevalence-adjusted prediction accuracies of over 90% for blue and brown eye colour in 6168 Dutch Europeans. The single multiplex assay, based on SNaPshot chemistry and capillary electrophoresis, both widely used in forensic laboratories, displays high levels of genotyping sensitivity with complete profiles generated from as little as 31pg of DNA, approximately six human diploid cell equivalents. We also present a prediction model to correctly classify an individual's eye colour, via probability estimation solely based on DNA data, and illustrate the accuracy of the developed prediction test on 40 individuals from various geographic origins. Moreover, we obtained insights into the worldwide allele distribution of these six SNPs using the HGDP-CEPH samples of 51 populations. Eye colour prediction analyses from HGDP-CEPH samples provide evidence that the test and model presented here perform reliably without prior ancestry information, although future worldwide genotype and phenotype data shall confirm this notion. As our IrisPlex eye colour prediction test is capable of immediate implementation in forensic casework, it represents one of the first steps forward in the creation of a fully individualised EVC prediction system for future use in forensic DNA intelligence.

  12. Tumorsphere assay provides more accurate prediction of in vivo responses to chemotherapeutics

    PubMed Central

    Kim, Soyoung; Alexander, Caroline M.

    2014-01-01

    Although the sphere culture system has been widely used in stem cell biology, its application for drug screening is limited due to lack of standardized, rapid analytical tools. To optimize sphere cultures for in vitro screening of drugs, we evaluated the properties of primary tumor cells growing as tumorspheres and compared their chemosensitivity to those of cells growing in monolayer. Most cells in tumorsphere cultures were quiescent whereas cells in monolayer culture had a high mitotic index. Moreover, doxorubicin showed better cytotoxicity than paclitaxel in the sphere cultures, but their efficacy was reversed in the monolayer cultures. Importantly, the response of cytotoxic outcomes for suspension cultures matched the in vivo response better than monolayer cultures, providing support for the use of short term suspension cultures of primary cells as a model for drug testing. PMID:24158677

  13. Fast and accurate calculation of dilute quantum gas using Uehling-Uhlenbeck model equation

    NASA Astrophysics Data System (ADS)

    Yano, Ryosuke

    2017-02-01

    The Uehling-Uhlenbeck (U-U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U-U model equation. DSMC analysis based on the U-U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U-U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculating the viscosity coefficient of a Bose gas on the basis of the Green-Kubo expression and the shock layer of a dilute Bose gas around a cylinder.

  14. Easy-to-use, general, and accurate multi-Kinect calibration and its application to gait monitoring for fall prediction.

    PubMed

    Staranowicz, Aaron N; Ray, Christopher; Mariottini, Gian-Luca

    2015-01-01

    Falls are the most-common causes of unintentional injury and death in older adults. Many clinics, hospitals, and health-care providers are urgently seeking accurate, low-cost, and easy-to-use technology to predict falls before they happen, e.g., by monitoring the human walking pattern (or "gait"). Despite the wide popularity of Microsoft's Kinect and the plethora of solutions for gait monitoring, no strategy has been proposed to date to allow non-expert users to calibrate the cameras, which is essential to accurately fuse the body motion observed by each camera in a single frame of reference. In this paper, we present a novel multi-Kinect calibration algorithm that has advanced features when compared to existing methods: 1) is easy to use, 2) it can be used in any generic Kinect arrangement, and 3) it provides accurate calibration. Extensive real-world experiments have been conducted to validate our algorithm and to compare its performance against other multi-Kinect calibration approaches, especially to show the improved estimate of gait parameters. Finally, a MATLAB Toolbox has been made publicly available for the entire research community.

  15. Physical and Numerical Model Studies of Cross-flow Turbines Towards Accurate Parameterization in Array Simulations

    NASA Astrophysics Data System (ADS)

    Wosnik, M.; Bachant, P.

    2014-12-01

    Cross-flow turbines, often referred to as vertical-axis turbines, show potential for success in marine hydrokinetic (MHK) and wind energy applications, ranging from small- to utility-scale installations in tidal/ocean currents and offshore wind. As turbine designs mature, the research focus is shifting from individual devices to the optimization of turbine arrays. It would be expensive and time-consuming to conduct physical model studies of large arrays at large model scales (to achieve sufficiently high Reynolds numbers), and hence numerical techniques are generally better suited to explore the array design parameter space. However, since the computing power available today is not sufficient to conduct simulations of the flow in and around large arrays of turbines with fully resolved turbine geometries (e.g., grid resolution into the viscous sublayer on turbine blades), the turbines' interaction with the energy resource (water current or wind) needs to be parameterized, or modeled. Models used today--a common model is the actuator disk concept--are not able to predict the unique wake structure generated by cross-flow turbines. This wake structure has been shown to create "constructive" interference in some cases, improving turbine performance in array configurations, in contrast with axial-flow, or horizontal axis devices. Towards a more accurate parameterization of cross-flow turbines, an extensive experimental study was carried out using a high-resolution turbine test bed with wake measurement capability in a large cross-section tow tank. The experimental results were then "interpolated" using high-fidelity Navier--Stokes simulations, to gain insight into the turbine's near-wake. The study was designed to achieve sufficiently high Reynolds numbers for the results to be Reynolds number independent with respect to turbine performance and wake statistics, such that they can be reliably extrapolated to full scale and used for model validation. The end product of

  16. A cross-race effect in metamemory: Predictions of face recognition are more accurate for members of our own race

    PubMed Central

    Hourihan, Kathleen L.; Benjamin, Aaron S.; Liu, Xiping

    2012-01-01

    The Cross-Race Effect (CRE) in face recognition is the well-replicated finding that people are better at recognizing faces from their own race, relative to other races. The CRE reveals systematic limitations on eyewitness identification accuracy and suggests that some caution is warranted in evaluating cross-race identification. The CRE is a problem because jurors value eyewitness identification highly in verdict decisions. In the present paper, we explore how accurate people are in predicting their ability to recognize own-race and other-race faces. Caucasian and Asian participants viewed photographs of Caucasian and Asian faces, and made immediate judgments of learning during study. An old/new recognition test replicated the CRE: both groups displayed superior discriminability of own-race faces, relative to other-race faces. Importantly, relative metamnemonic accuracy was also greater for own-race faces, indicating that the accuracy of predictions about face recognition is influenced by race. This result indicates another source of concern when eliciting or evaluating eyewitness identification: people are less accurate in judging whether they will or will not recognize a face when that face is of a different race than they are. This new result suggests that a witness’s claim of being likely to recognize a suspect from a lineup should be interpreted with caution when the suspect is of a different race than the witness. PMID:23162788

  17. Shrinking the Psoriasis Assessment Gap: Early Gene-Expression Profiling Accurately Predicts Response to Long-Term Treatment.

    PubMed

    Correa da Rosa, Joel; Kim, Jaehwan; Tian, Suyan; Tomalin, Lewis E; Krueger, James G; Suárez-Fariñas, Mayte

    2017-02-01

    There is an "assessment gap" between the moment a patient's response to treatment is biologically determined and when a response can actually be determined clinically. Patients' biochemical profiles are a major determinant of clinical outcome for a given treatment. It is therefore feasible that molecular-level patient information could be used to decrease the assessment gap. Thanks to clinically accessible biopsy samples, high-quality molecular data for psoriasis patients are widely available. Psoriasis is therefore an excellent disease for testing the prospect of predicting treatment outcome from molecular data. Our study shows that gene-expression profiles of psoriasis skin lesions, taken in the first 4 weeks of treatment, can be used to accurately predict (>80% area under the receiver operating characteristic curve) the clinical endpoint at 12 weeks. This could decrease the psoriasis assessment gap by 2 months. We present two distinct prediction modes: a universal predictor, aimed at forecasting the efficacy of untested drugs, and specific predictors aimed at forecasting clinical response to treatment with four specific drugs: etanercept, ustekinumab, adalimumab, and methotrexate. We also develop two forms of prediction: one from detailed, platform-specific data and one from platform-independent, pathway-based data. We show that key biomarkers are associated with responses to drugs and doses and thus provide insight into the biology of pathogenesis reversion.

  18. 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.

  19. Accurate Predictions of Mean Geomagnetic Dipole Excursion and Reversal Frequencies, Mean Paleomagnetic Field Intensity, and the Radius of Earth's Core Using McLeod's Rule

    NASA Technical Reports Server (NTRS)

    Voorhies, Coerte V.; Conrad, Joy

    1996-01-01

    The geomagnetic spatial power spectrum R(sub n)(r) is the mean square magnetic induction represented by degree n spherical harmonic coefficients of the internal scalar potential averaged over the geocentric sphere of radius r. McLeod's Rule for the magnetic field generated by Earth's core geodynamo says that the expected core surface power spectrum (R(sub nc)(c)) is inversely proportional to (2n + 1) for 1 less than n less than or equal to N(sub E). McLeod's Rule is verified by locating Earth's core with main field models of Magsat data; the estimated core radius of 3485 kn is close to the seismologic value for c of 3480 km. McLeod's Rule and similar forms are then calibrated with the model values of R(sub n) for 3 less than or = n less than or = 12. Extrapolation to the degree 1 dipole predicts the expectation value of Earth's dipole moment to be about 5.89 x 10(exp 22) Am(exp 2)rms (74.5% of the 1980 value) and the expected geomagnetic intensity to be about 35.6 (mu)T rms at Earth's surface. Archeo- and paleomagnetic field intensity data show these and related predictions to be reasonably accurate. The probability distribution chi(exp 2) with 2n+1 degrees of freedom is assigned to (2n + 1)R(sub nc)/(R(sub nc). Extending this to the dipole implies that an exceptionally weak absolute dipole moment (less than or = 20% of the 1980 value) will exist during 2.5% of geologic time. The mean duration for such major geomagnetic dipole power excursions, one quarter of which feature durable axial dipole reversal, is estimated from the modern dipole power time-scale and the statistical model of excursions. The resulting mean excursion duration of 2767 years forces us to predict an average of 9.04 excursions per million years, 2.26 axial dipole reversals per million years, and a mean reversal duration of 5533 years. Paleomagnetic data show these predictions to be quite accurate. McLeod's Rule led to accurate predictions of Earth's core radius, mean paleomagnetic field

  20. Improving light propagation Monte Carlo simulations with accurate 3D modeling of skin tissue

    SciTech Connect

    Paquit, Vincent C; Price, Jeffery R; Meriaudeau, Fabrice; Tobin Jr, Kenneth William

    2008-01-01

    In this paper, we present a 3D light propagation model to simulate multispectral reflectance images of large skin surface areas. In particular, we aim to simulate more accurately the effects of various physiological properties of the skin in the case of subcutaneous vein imaging compared to existing models. Our method combines a Monte Carlo light propagation model, a realistic three-dimensional model of the skin using parametric surfaces and a vision system for data acquisition. We describe our model in detail, present results from the Monte Carlo modeling and compare our results with those obtained with a well established Monte Carlo model and with real skin reflectance images.

  1. A model for predicting fog aerosol size distributions

    NASA Astrophysics Data System (ADS)

    Rudiger, Joshua J.; Book, Kevin; Baker, Brooke; deGrassie, John Stephen; Hammel, Stephen

    2016-09-01

    An accurate model and parameterization of fog is needed to increase the reliability and usefulness of electro-optical systems in all relevant environments. Current models vary widely in their ability to accurately predict the size distribution and subsequent optical properties of fog. The Advanced Navy Aerosol Model (ANAM), developed to model the distribution of aerosols in the maritime environment, does not currently include a model for fog. One of the more prevalent methods for modeling particle size spectra consists of fitting a modified gamma function to fog measurement data. This limits the fog distribution to a single mode. Here we establish an empirical model for predicting complicated multimodal fog droplet size spectra using machine learning techniques. This is accomplished through careful measurements of fog in a controlled laboratory environment and measuring fog particle size distributions during outdoor fog events.

  2. Mars solar conjunction prediction modeling

    NASA Astrophysics Data System (ADS)

    Srivastava, Vineet K.; Kumar, Jai; Kulshrestha, Shivali; Kushvah, Badam Singh

    2016-01-01

    During the Mars solar conjunction, telecommunication and tracking between the spacecraft and the Earth degrades significantly. The radio signal degradation depends on the angular separation between the Sun, Earth and probe (SEP), the signal frequency band and the solar activity. All radiometric tracking data types display increased noise and signatures for smaller SEP angles. Due to scintillation, telemetry frame errors increase significantly when solar elongation becomes small enough. This degradation in telemetry data return starts at solar elongation angles of around 5° at S-band, around 2° at X-band and about 1° at Ka-band. This paper presents a mathematical model for predicting Mars superior solar conjunction for any Mars orbiting spacecraft. The described model is simulated for the Mars Orbiter Mission which experienced Mars solar conjunction during May-July 2015. Such a model may be useful to flight projects and design engineers in the planning of Mars solar conjunction operational scenarios.

  3. 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.

  4. Accurate modeling of high-repetition rate ultrashort pulse amplification in optical fibers

    PubMed Central

    Lindberg, Robert; Zeil, Peter; Malmström, Mikael; Laurell, Fredrik; Pasiskevicius, Valdas

    2016-01-01

    A numerical model for amplification of ultrashort pulses with high repetition rates in fiber amplifiers is presented. The pulse propagation is modeled by jointly solving the steady-state rate equations and the generalized nonlinear Schrödinger equation, which allows accurate treatment of nonlinear and dispersive effects whilst considering arbitrary spatial and spectral gain dependencies. Comparison of data acquired by using the developed model and experimental results prove to be in good agreement. PMID:27713496

  5. Is Demography Destiny? Application of Machine Learning Techniques to Accurately Predict Population Health Outcomes from a Minimal Demographic Dataset

    PubMed Central

    Luo, Wei; Nguyen, Thin; Nichols, Melanie; Tran, Truyen; Rana, Santu; Gupta, Sunil; Phung, Dinh; Venkatesh, Svetha; Allender, Steve

    2015-01-01

    For years, we have relied on population surveys to keep track of regional public health statistics, including the prevalence of non-communicable diseases. Because of the cost and limitations of such surveys, we often do not have the up-to-date data on health outcomes of a region. In this paper, we examined the feasibility of inferring regional health outcomes from socio-demographic data that are widely available and timely updated through national censuses and community surveys. Using data for 50 American states (excluding Washington DC) from 2007 to 2012, we constructed a machine-learning model to predict the prevalence of six non-communicable disease (NCD) outcomes (four NCDs and two major clinical risk factors), based on population socio-demographic characteristics from the American Community Survey. We found that regional prevalence estimates for non-communicable diseases can be reasonably predicted. The predictions were highly correlated with the observed data, in both the states included in the derivation model (median correlation 0.88) and those excluded from the development for use as a completely separated validation sample (median correlation 0.85), demonstrating that the model had sufficient external validity to make good predictions, based on demographics alone, for areas not included in the model development. This highlights both the utility of this sophisticated approach to model development, and the vital importance of simple socio-demographic characteristics as both indicators and determinants of chronic disease. PMID:25938675

  6. Is demography destiny? Application of machine learning techniques to accurately predict population health outcomes from a minimal demographic dataset.

    PubMed

    Luo, Wei; Nguyen, Thin; Nichols, Melanie; Tran, Truyen; Rana, Santu; Gupta, Sunil; Phung, Dinh; Venkatesh, Svetha; Allender, Steve

    2015-01-01

    For years, we have relied on population surveys to keep track of regional public health statistics, including the prevalence of non-communicable diseases. Because of the cost and limitations of such surveys, we often do not have the up-to-date data on health outcomes of a region. In this paper, we examined the feasibility of inferring regional health outcomes from socio-demographic data that are widely available and timely updated through national censuses and community surveys. Using data for 50 American states (excluding Washington DC) from 2007 to 2012, we constructed a machine-learning model to predict the prevalence of six non-communicable disease (NCD) outcomes (four NCDs and two major clinical risk factors), based on population socio-demographic characteristics from the American Community Survey. We found that regional prevalence estimates for non-communicable diseases can be reasonably predicted. The predictions were highly correlated with the observed data, in both the states included in the derivation model (median correlation 0.88) and those excluded from the development for use as a completely separated validation sample (median correlation 0.85), demonstrating that the model had sufficient external validity to make good predictions, based on demographics alone, for areas not included in the model development. This highlights both the utility of this sophisticated approach to model development, and the vital importance of simple socio-demographic characteristics as both indicators and determinants of chronic disease.

  7. Profile-QSAR: a novel meta-QSAR method that combines activities across the kinase family to accurately predict affinity, selectivity, and cellular activity.

    PubMed

    Martin, Eric; Mukherjee, Prasenjit; Sullivan, David; Jansen, Johanna

    2011-08-22

    Profile-QSAR is a novel 2D predictive model building method for kinases. This "meta-QSAR" method models the activity of each compound against a new kinase target as a linear combination of its predicted activities against a large panel of 92 previously studied kinases comprised from 115 assays. Profile-QSAR starts with a sparse incomplete kinase by compound (KxC) activity matrix, used to generate Bayesian QSAR models for the 92 "basis-set" kinases. These Bayesian QSARs generate a complete "synthetic" KxC activity matrix of predictions. These synthetic activities are used as "chemical descriptors" to train partial-least squares (PLS) models, from modest amounts of medium-throughput screening data, for predicting activity against new kinases. The Profile-QSAR predictions for the 92 kinases (115 assays) gave a median external R²(ext) = 0.59 on 25% held-out test sets. The method has proven accurate enough to predict pairwise kinase selectivities with a median correlation of R²(ext) = 0.61 for 958 kinase pairs with at least 600 common compounds. It has been further expanded by adding a "C(k)XC" cellular activity matrix to the KxC matrix to predict cellular activity for 42 kinase driven cellular assays with median R²(ext) = 0.58 for 24 target modulation assays and R²(ext) = 0.41 for 18 cell proliferation assays. The 2D Profile-QSAR, along with the 3D Surrogate AutoShim, are the foundations of an internally developed iterative medium-throughput screening (IMTS) methodology for virtual screening (VS) of compound archives as an alternative to experimental high-throughput screening (HTS). The method has been applied to 20 actual prospective kinase projects. Biological results have so far been obtained in eight of them. Q² values ranged from 0.3 to 0.7. Hit-rates at 10 uM for experimentally tested compounds varied from 25% to 80%, except in K5, which was a special case aimed specifically at finding "type II" binders, where none of the compounds were predicted to be

  8. Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound–Kinase Activities: A Way toward Selective Promiscuity by Design?

    PubMed Central

    2016-01-01

    Drug discovery programs frequently target members of the human kinome and try to identify small molecule protein kinase inhibitors, primarily for cancer treatment, additional indications being increasingly investigated. One of the challenges is controlling the inhibitors degree of selectivity, assessed by in vitro profiling against panels of protein kinases. We manually extracted, compiled, and standardized such profiles published in the literature: we collected 356 908 data points corresponding to 482 protein kinases, 2106 inhibitors, and 661 patents. We then analyzed this data set in terms of kinome coverage, results reproducibility, popularity, and degree of selectivity of both kinases and inhibitors. We used the data set to create robust proteochemometric models capable of predicting kinase activity (the ligand–target space was modeled with an externally validated RMSE of 0.41 ± 0.02 log units and R02 0.74 ± 0.03), in order to account for missing or unreliable measurements. The influence on the prediction quality of parameters such as number of measurements, Murcko scaffold frequency or inhibitor type was assessed. Interpretation of the models enabled to highlight inhibitors and kinases properties correlated with higher affinities, and an analysis in the context of kinases crystal structures was performed. Overall, the models quality allows the accurate prediction of kinase-inhibitor activities and their structural interpretation, thus paving the way for the rational design of compounds with a targeted selectivity profile. PMID:27482722

  9. Sweat loss prediction using a multi-model approach

    NASA Astrophysics Data System (ADS)

    Xu, Xiaojiang; Santee, William R.

    2011-07-01

    A new multi-model approach (MMA) for sweat loss prediction is proposed to improve prediction accuracy. MMA was computed as the average of sweat loss predicted by two existing thermoregulation models: i.e., the rational model SCENARIO and the empirical model Heat Strain Decision Aid (HSDA). Three independent physiological datasets, a total of 44 trials, were used to compare predictions by MMA, SCENARIO, and HSDA. The observed sweat losses were collected under different combinations of uniform ensembles, environmental conditions (15-40°C, RH 25-75%), and exercise intensities (250-600 W). Root mean square deviation (RMSD), residual plots, and paired t tests were used to compare predictions with observations. Overall, MMA reduced RMSD by 30-39% in comparison with either SCENARIO or HSDA, and increased the prediction accuracy to 66% from 34% or 55%. Of the MMA predictions, 70% fell within the range of mean observed value ± SD, while only 43% of SCENARIO and 50% of HSDA predictions fell within the same range. Paired t tests showed that differences between observations and MMA predictions were not significant, but differences between observations and SCENARIO or HSDA predictions were significantly different for two datasets. Thus, MMA predicted sweat loss more accurately than either of the two single models for the three datasets used. Future work will be to evaluate MMA using additional physiological data to expand the scope of populations and conditions.

  10. Climate Modeling and Prediction at NSIPP

    NASA Technical Reports Server (NTRS)

    Suarez, Max; Einaudi, Franco (Technical Monitor)

    2001-01-01

    The talk will review modeling and prediction efforts undertaken as part of NASA's Seasonal to Interannual Prediction Project (NSIPP). The focus will be on atmospheric model results, including its use for experimental seasonal prediction and the diagnostic analysis of climate anomalies. The model's performance in coupled experiments with land and atmosphere models will also be discussed.

  11. A Maximal Graded Exercise Test to Accurately Predict VO2max in 18-65-Year-Old Adults

    ERIC Educational Resources Information Center

    George, James D.; Bradshaw, Danielle I.; Hyde, Annette; Vehrs, Pat R.; Hager, Ronald L.; Yanowitz, Frank G.

    2007-01-01

    The purpose of this study was to develop an age-generalized regression model to predict maximal oxygen uptake (VO sub 2 max) based on a maximal treadmill graded exercise test (GXT; George, 1996). Participants (N = 100), ages 18-65 years, reached a maximal level of exertion (mean plus or minus standard deviation [SD]; maximal heart rate [HR sub…

  12. Prediction of Standard Enthalpy of Formation by a QSPR Model

    PubMed Central

    Vatani, Ali; Mehrpooya, Mehdi; Gharagheizi, Farhad

    2007-01-01

    The standard enthalpy of formation of 1115 compounds from all chemical groups, were predicted using genetic algorithm-based multivariate linear regression (GA-MLR). The obtained multivariate linear five descriptors model by GA-MLR has correlation coefficient (R2 = 0.9830). All molecular descriptors which have entered in this model are calculated from chemical structure of any molecule. As a result, application of this model for any compound is easy and accurate.

  13. Accurate protein structure modeling using sparse NMR data and homologous structure information.

    PubMed

    Thompson, James M; Sgourakis, Nikolaos G; Liu, Gaohua; Rossi, Paolo; Tang, Yuefeng; Mills, Jeffrey L; Szyperski, Thomas; Montelione, Gaetano T; Baker, David

    2012-06-19

    While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that allows robust modeling of protein structures of up to 225 residues by combining (1)H(N), (13)C, and (15)N backbone and (13)Cβ chemical shift data, distance restraints derived from homologous structures, and a physically realistic all-atom energy function. Accurate models are distinguished from inaccurate models generated using incorrect sequence alignments by requiring that (i) the all-atom energies of models generated using the restraints are lower than models generated in unrestrained calculations and (ii) the low-energy structures converge to within 2.0 Å backbone rmsd over 75% of the protein. Benchmark calculations on known structures and blind targets show that the method can accurately model protein structures, even with very remote homology information, to a backbone rmsd of 1.2-1.9 Å relative to the conventional determined NMR ensembles and of 0.9-1.6 Å relative to X-ray structures for well-defined regions of the protein structures. This approach facilitates the accurate modeling of protein structures using backbone chemical shift data without need for side-chain resonance assignments and extensive analysis of NOESY cross-peak assignments.

  14. Herbivore-induced plant volatiles accurately predict history of coexistence, diet breadth, and feeding mode of herbivores.

    PubMed

    Danner, Holger; Desurmont, Gaylord A; Cristescu, Simona M; van Dam, Nicole M

    2017-01-30

    Herbivore-induced plant volatiles (HIPVs) serve as specific cues to higher trophic levels. Novel, exotic herbivores entering native foodwebs may disrupt the infochemical network as a result of changes in HIPV profiles. Here, we analysed HIPV blends of native Brassica rapa plants infested with one of 10 herbivore species with different coexistence histories, diet breadths and feeding modes. Partial least squares (PLS) models were fitted to assess whether HIPV blends emitted by Dutch B. rapa differ between native and exotic herbivores, between specialists and generalists, and between piercing-sucking and chewing herbivores. These models were used to predict the status of two additional herbivores. We found that HIPV blends predicted the evolutionary history, diet breadth and feeding mode of the herbivore with an accuracy of 80% or higher. Based on the HIPVs, the PLS models reliably predicted that Trichoplusia ni and Spodoptera exigua are perceived as exotic, leaf-chewing generalists by Dutch B. rapa plants. These results indicate that there are consistent and predictable differences in HIPV blends depending on global herbivore characteristics, including coexistence history. Consequently, native organisms may be able to rapidly adapt to potentially disruptive effects of exotic herbivores on the infochemical network.

  15. Evaluation of wave runup predictions from numerical and parametric models

    USGS Publications Warehouse

    Stockdon, Hilary F.; Thompson, David M.; Plant, Nathaniel G.; Long, Joseph W.

    2014-01-01

    Wave runup during storms is a primary driver of coastal evolution, including shoreline and dune erosion and barrier island overwash. Runup and its components, setup and swash, can be predicted from a parameterized model that was developed by comparing runup observations to offshore wave height, wave period, and local beach slope. Because observations during extreme storms are often unavailable, a numerical model is used to simulate the storm-driven runup to compare to the parameterized model and then develop an approach to improve the accuracy of the parameterization. Numerically simulated and parameterized runup were compared to observations to evaluate model accuracies. The analysis demonstrated that setup was accurately predicted by both the parameterized model and numerical simulations. Infragravity swash heights were most accurately predicted by the parameterized model. The numerical model suffered from bias and gain errors that depended on whether a one-dimensional or two-dimensional spatial domain was used. Nonetheless, all of the predictions were significantly correlated to the observations, implying that the systematic errors can be corrected. The numerical simulations did not resolve the incident-band swash motions, as expected, and the parameterized model performed best at predicting incident-band swash heights. An assimilated prediction using a weighted average of the parameterized model and the numerical simulations resulted in a reduction in prediction error variance. Finally, the numerical simulations were extended to include storm conditions that have not been previously observed. These results indicated that the parameterized predictions of setup may need modification for extreme conditions; numerical simulations can be used to extend the validity of the parameterized predictions of infragravity swash; and numerical simulations systematically underpredict incident swash, which is relatively unimportant under extreme conditions.

  16. Product component genealogy modeling and field-failure prediction

    SciTech Connect

    King, Caleb; Hong, Yili; Meeker, William Q.

    2016-04-13

    Many industrial products consist of multiple components that are necessary for system operation. There is an abundance of literature on modeling the lifetime of such components through competing risks models. During the life-cycle of a product, it is common for there to be incremental design changes to improve reliability, to reduce costs, or due to changes in availability of certain part numbers. These changes can affect product reliability but are often ignored in system lifetime modeling. By incorporating this information about changes in part numbers over time (information that is readily available in most production databases), better accuracy can be achieved in predicting time to failure, thus yielding more accurate field-failure predictions. This paper presents methods for estimating parameters and predictions for this generational model and a comparison with existing methods through the use of simulation. Our results indicate that the generational model has important practical advantages and outperforms the existing methods in predicting field failures.

  17. 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.

  18. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

    NASA Astrophysics Data System (ADS)

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S.; Shirley, Eric L.; Prendergast, David

    2017-03-01

    Constrained-occupancy delta-self-consistent-field (Δ SCF ) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1 s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The Δ SCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle Δ SCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

  19. Fast and accurate focusing analysis of large photon sieve using pinhole ring diffraction model.

    PubMed

    Liu, Tao; Zhang, Xin; Wang, Lingjie; Wu, Yanxiong; Zhang, Jizhen; Qu, Hemeng

    2015-06-10

    In this paper, we developed a pinhole ring diffraction model for the focusing analysis of a large photon sieve. Instead of analyzing individual pinholes, we discuss the focusing of all of the pinholes in a single ring. An explicit equation for the diffracted field of individual pinhole ring has been proposed. We investigated the validity range of this generalized model and analytically describe the sufficient conditions for the validity of this pinhole ring diffraction model. A practical example and investigation reveals the high accuracy of the pinhole ring diffraction model. This simulation method could be used for fast and accurate focusing analysis of a large photon sieve.

  20. Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions

    SciTech Connect

    D’Adamo, Giuseppe; Pelissetto, Andrea; Pierleoni, Carlo

    2014-12-28

    A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmann inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.

  1. Development of modified cable models to simulate accurate neuronal active behaviors

    PubMed Central

    2014-01-01

    In large network and single three-dimensional (3-D) neuron simulations, high computing speed dictates using reduced cable models to simulate neuronal firing behaviors. However, these models are unwarranted under active conditions and lack accurate representation of dendritic active conductances that greatly shape neuronal firing. Here, realistic 3-D (R3D) models (which contain full anatomical details of dendrites) of spinal motoneurons were systematically compared with their reduced single unbranched cable (SUC, which reduces the dendrites to a single electrically equivalent cable) counterpart under passive and active conditions. The SUC models matched the R3D model's passive properties but failed to match key active properties, especially active behaviors originating from dendrites. For instance, persistent inward currents (PIC) hysteresis, frequency-current (FI) relationship secondary range slope, firing hysteresis, plateau potential partial deactivation, staircase currents, synaptic current transfer ratio, and regional FI relationships were not accurately reproduced by the SUC models. The dendritic morphology oversimplification and lack of dendritic active conductances spatial segregation in the SUC models caused significant underestimation of those behaviors. Next, SUC models were modified by adding key branching features in an attempt to restore their active behaviors. The addition of primary dendritic branching only partially restored some active behaviors, whereas the addition of secondary dendritic branching restored most behaviors. Importantly, the proposed modified models successfully replicated the active properties without sacrificing model simplicity, making them attractive candidates for running R3D single neuron and network simulations with accurate firing behaviors. The present results indicate that using reduced models to examine PIC behaviors in spinal motoneurons is unwarranted. PMID:25277743

  2. Predictive Modeling of Cardiac Ischemia

    NASA Technical Reports Server (NTRS)

    Anderson, Gary T.

    1996-01-01

    The goal of the Contextual Alarms Management System (CALMS) project is to develop sophisticated models to predict the onset of clinical cardiac ischemia before it occurs. The system will continuously monitor cardiac patients and set off an alarm when they appear about to suffer an ischemic episode. The models take as inputs information from patient history and combine it with continuously updated information extracted from blood pressure, oxygen saturation and ECG lines. Expert system, statistical, neural network and rough set methodologies are then used to forecast the onset of clinical ischemia before it transpires, thus allowing early intervention aimed at preventing morbid complications from occurring. The models will differ from previous attempts by including combinations of continuous and discrete inputs. A commercial medical instrumentation and software company has invested funds in the project with a goal of commercialization of the technology. The end product will be a system that analyzes physiologic parameters and produces an alarm when myocardial ischemia is present. If proven feasible, a CALMS-based system will be added to existing heart monitoring hardware.

  3. Predictive Modeling of Tokamak Configurations*

    NASA Astrophysics Data System (ADS)

    Casper, T. A.; Lodestro, L. L.; Pearlstein, L. D.; Bulmer, R. H.; Jong, R. A.; Kaiser, T. B.; Moller, J. M.

    2001-10-01

    The Corsica code provides comprehensive toroidal plasma simulation and design capabilities with current applications [1] to tokamak, reversed field pinch (RFP) and spheromak configurations. It calculates fixed and free boundary equilibria coupled to Ohm's law, sources, transport models and MHD stability modules. We are exploring operations scenarios for both the DIII-D and KSTAR tokamaks. We will present simulations of the effects of electron cyclotron heating (ECH) and current drive (ECCD) relevant to the Quiescent Double Barrier (QDB) regime on DIII-D exploring long pulse operation issues. KSTAR simulations using ECH/ECCD in negative central shear configurations explore evolution to steady state while shape evolution studies during current ramp up using a hyper-resistivity model investigate startup scenarios and limitations. Studies of high bootstrap fraction operation stimulated by recent ECH/ECCD experiments on DIIID will also be presented. [1] Pearlstein, L.D., et al, Predictive Modeling of Axisymmetric Toroidal Configurations, 28th EPS Conference on Controlled Fusion and Plasma Physics, Madeira, Portugal, June 18-22, 2001. * Work performed under the auspices of the U.S. Department of Energy by the University of California, Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48.

  4. Predicting Market Impact Costs Using Nonparametric Machine Learning Models.

    PubMed

    Park, Saerom; Lee, Jaewook; Son, Youngdoo

    2016-01-01

    Market impact cost is the most significant portion of implicit transaction costs that can reduce the overall transaction cost, although it cannot be measured directly. In this paper, we employed the state-of-the-art nonparametric machine learning models: neural networks, Bayesian neural network, Gaussian process, and support vector regression, to predict market impact cost accurately and to provide the predictive model that is versatile in the number of variables. We collected a large amount of real single transaction data of US stock market from Bloomberg Terminal and generated three independent input variables. As a result, most nonparametric machine learning models outperformed a-state-of-the-art benchmark parametric model such as I-star model in four error measures. Although these models encounter certain difficulties in separating the permanent and temporary cost directly, nonparametric machine learning models can be good alternatives in reducing transaction costs by considerably improving in prediction performance.

  5. Predicting Market Impact Costs Using Nonparametric Machine Learning Models

    PubMed Central

    Park, Saerom; Lee, Jaewook; Son, Youngdoo

    2016-01-01

    Market impact cost is the most significant portion of implicit transaction costs that can reduce the overall transaction cost, although it cannot be measured directly. In this paper, we employed the state-of-the-art nonparametric machine learning models: neural networks, Bayesian neural network, Gaussian process, and support vector regression, to predict market impact cost accurately and to provide the predictive model that is versatile in the number of variables. We collected a large amount of real single transaction data of US stock market from Bloomberg Terminal and generated three independent input variables. As a result, most nonparametric machine learning models outperformed a-state-of-the-art benchmark parametric model such as I-star model in four error measures. Although these models encounter certain difficulties in separating the permanent and temporary cost directly, nonparametric machine learning models can be good alternatives in reducing transaction costs by considerably improving in prediction performance. PMID:26926235

  6. A mathematical recursive model for accurate description of the phase behavior in the near-critical region by Generalized van der Waals Equation

    NASA Astrophysics Data System (ADS)

    Kim, Jibeom; Jeon, Joonhyeon

    2015-01-01

    Recently, related studies on Equation Of State (EOS) have reported that generalized van der Waals (GvdW) shows poor representations in the near critical region for non-polar and non-sphere molecules. Hence, there are still remains a problem of GvdW parameters to minimize loss in describing saturated vapor densities and vice versa. This paper describes a recursive model GvdW (rGvdW) for an accurate representation of pure fluid materials in the near critical region. For the performance evaluation of rGvdW in the near critical region, other EOS models are also applied together with two pure molecule group: alkane and amine. The comparison results show rGvdW provides much more accurate and reliable predictions of pressure than the others. The calculating model of EOS through this approach gives an additional insight into the physical significance of accurate prediction of pressure in the nearcritical region.

  7. Multireference correlation consistent composite approach [MR-ccCA]: toward accurate prediction of the energetics of excited and transition state chemistry.

    PubMed

    Oyedepo, Gbenga A; Wilson, Angela K

    2010-08-26

    The correlation consistent Composite Approach, ccCA [ Deyonker , N. J. ; Cundari , T. R. ; Wilson , A. K. J. Chem. Phys. 2006 , 124 , 114104 ] has been demonstrated to predict accurate thermochemical properties of chemical species that can be described by a single configurational reference state, and at reduced computational cost, as compared with ab initio methods such as CCSD(T) used in combination with large basis sets. We have developed three variants of a multireference equivalent of this successful theoretical model. The method, called the multireference correlation consistent composite approach (MR-ccCA), is designed to predict the thermochemical properties of reactive intermediates, excited state species, and transition states to within chemical accuracy (e.g., 1 kcal/mol for enthalpies of formation) of reliable experimental values. In this study, we have demonstrated the utility of MR-ccCA: (1) in the determination of the adiabatic singlet-triplet energy separations and enthalpies of formation for the ground states for a set of diradicals and unsaturated compounds, and (2) in the prediction of energetic barriers to internal rotation, in ethylene and its heavier congener, disilene. Additionally, we have utilized MR-ccCA to predict the enthalpies of formation of the low-lying excited states of all the species considered. MR-ccCA is shown to give quantitative results without reliance upon empirically derived parameters, making it suitable for application to study novel chemical systems with significant nondynamical correlation effects.

  8. RFI modeling and prediction approach for SATOP applications: RFI prediction models

    NASA Astrophysics Data System (ADS)

    Nguyen, Tien M.; Tran, Hien T.; Wang, Zhonghai; Coons, Amanda; Nguyen, Charles C.; Lane, Steven A.; Pham, Khanh D.; Chen, Genshe; Wang, Gang

    2016-05-01

    This paper describes a technical approach for the development of RFI prediction models using carrier synchronization loop when calculating Bit or Carrier SNR degradation due to interferences for (i) detecting narrow-band and wideband RFI signals, and (ii) estimating and predicting the behavior of the RFI signals. The paper presents analytical and simulation models and provides both analytical and simulation results on the performance of USB (Unified S-Band) waveforms in the presence of narrow-band and wideband RFI signals. The models presented in this paper will allow the future USB command systems to detect the RFI presence, estimate the RFI characteristics and predict the RFI behavior in real-time for accurate assessment of the impacts of RFI on the command Bit Error Rate (BER) performance. The command BER degradation model presented in this paper also allows the ground system operator to estimate the optimum transmitted SNR to maintain a required command BER level in the presence of both friendly and un-friendly RFI sources.

  9. Accurate path integration in continuous attractor network models of grid cells.

    PubMed

    Burak, Yoram; Fiete, Ila R

    2009-02-01

    Grid cells in the rat entorhinal cortex display strikingly regular firing responses to the animal's position in 2-D space and have been hypothesized to form the neural substrate for dead-reckoning. However, errors accumulate rapidly when velocity inputs are integrated in existing models of grid cell activity. To produce grid-cell-like responses, these models would require frequent resets triggered by external sensory cues. Such inadequacies, shared by various models, cast doubt on the dead-reckoning potential of the grid cell system. Here we focus on the question of accurate path integration, specifically in continuous attractor models of grid cell activity. We show, in contrast to previous models, that continuous attractor models can generate regular triangular grid responses, based on inputs that encode only the rat's velocity and heading direction. We consider the role of the network boundary in the integration performance of the network and show that both periodic and aperiodic networks are capable of accurate path integration, despite important differences in their attractor manifolds. We quantify the rate at which errors in the velocity integration accumulate as a function of network size and intrinsic noise within the network. With a plausible range of parameters and the inclusion of spike variability, our model networks can accurately integrate velocity inputs over a maximum of approximately 10-100 meters and approximately 1-10 minutes. These findings form a proof-of-concept that continuous attractor dynamics may underlie velocity integration in the dorsolateral medial entorhinal cortex. The simulations also generate pertinent upper bounds on the accuracy of integration that may be achieved by continuous attractor dynamics in the grid cell network. We suggest experiments to test the continuous attractor model and differentiate it from models in which single cells establish their responses independently of each other.

  10. Personalized Predictive Modeling and Risk Factor Identification using Patient Similarity.

    PubMed

    Ng, Kenney; Sun, Jimeng; Hu, Jianying; Wang, Fei

    2015-01-01

    Personalized predictive models are customized for an individual patient and trained using information from similar patients. Compared to global models trained on all patients, they have the potential to produce more accurate risk scores and capture more relevant risk factors for individual patients. This paper presents an approach for building personalized predictive models and generating personalized risk factor profiles. A locally supervised metric learning (LSML) similarity measure is trained for diabetes onset and used to find clinically similar patients. Personalized risk profiles are created by analyzing the parameters of the trained personalized logistic regression models. A 15,000 patient data set, derived from electronic health records, is used to evaluate the approach. The predictive results show that the personalized models can outperform the global model. Cluster analysis of the risk profiles show groups of patients with similar risk factors, differences in the top risk factors for different groups of patients and differences between the individual and global risk factors.

  11. Evaluation of prediction intervals for expressing uncertainties in groundwater flow model predictions

    USGS Publications Warehouse

    Christensen, S.; Cooley, R.L.

    1999-01-01

    We tested the accuracy of 95% individual prediction intervals for hydraulic heads, streamflow gains, and effective transmissivities computed by groundwater models of two Danish aquifers. To compute the intervals, we assumed that each predicted value can be written as the sum of a computed dependent variable and a random error. Testing was accomplished by using a cross-validation method and by using new field measurements of hydraulic heads and transmissivities that were not used to develop or calibrate the models. The tested null hypotheses are that the coverage probability of the prediction intervals is not significantly smaller than the assumed probability (95%) and that each tail probability is not significantly different from the assumed probability (2.5%). In all cases tested, these hypotheses were accepted at the 5% level of significance. We therefore conclude that for the groundwater models of two real aquifers the individual prediction intervals appear to be accurate.We tested the accuracy of 95% individual prediction intervals for hydraulic heads, streamflow gains, and effective transmissivities computed by groundwater models of two Danish aquifers. To compute the intervals, we assumed that each predicted value can be written as the sum of a computed dependent variable and a random error. Testing was accomplished by using a cross-validation method and by using new field measurements of hydraulic heads and transmissivities that were not used to develop or calibrate the models. The tested null hypotheses are that the coverage probability of the prediction intervals is not significantly smaller than the assumed probability (95%) and that each tail probability is not significantly different from the assumed probability (2.5%). In all cases tested, these hypotheses were accepted at the 5% level of significance. We therefore conclude that for the groundwater models of two real aquifers the individual prediction intervals appear to be accurate.

  12. Final Report for "Accurate Numerical Models of the Secondary Electron Yield from Grazing-incidence Collisions".

    SciTech Connect

    Seth A Veitzer

    2008-10-21

    Effects of stray electrons are a main factor limiting performance of many accelerators. Because heavy-ion fusion (HIF) accelerators will operate in regimes of higher current and with walls much closer to the beam than accelerators operating today, stray electrons might have a large, detrimental effect on the performance of an HIF accelerator. A primary source of stray electrons is electrons generated when halo ions strike the beam pipe walls. There is some research on these types of secondary electrons for the HIF community to draw upon, but this work is missing one crucial ingredient: the effect of grazing incidence. The overall goal of this project was to develop the numerical tools necessary to accurately model the effect of grazing incidence on the behavior of halo ions in a HIF accelerator, and further, to provide accurate models of heavy ion stopping powers with applications to ICF, WDM, and HEDP experiments.

  13. Accurate ab initio predictions of ionization energies and heats of formation for the 2-propyl, phenyl, and benzyl radicals

    NASA Astrophysics Data System (ADS)

    Lau, K.-C.; Ng, C. Y.

    2006-01-01

    The ionization energies (IEs) for the 2-propyl (2-C3H7), phenyl (C6H5), and benzyl (C6H5CH2) radicals have been calculated by the wave-function-based ab initio CCSD(T)/CBS approach, which involves the approximation to the complete basis set (CBS) limit at the coupled cluster level with single and double excitations plus quasiperturbative triple excitation [CCSD(T)]. The zero-point vibrational energy correction, the core-valence electronic correction, and the scalar relativistic effect correction have been also made in these calculations. Although a precise IE value for the 2-C3H7 radical has not been directly determined before due to the poor Franck-Condon factor for the photoionization transition at the ionization threshold, the experimental value deduced indirectly using other known energetic data is found to be in good accord with the present CCSD(T)/CBS prediction. The comparison between the predicted value through the focal-point analysis and the highly precise experimental value for the IE(C6H5CH2) determined in the previous pulsed field ionization photoelectron (PFI-PE) study shows that the CCSD(T)/CBS method is capable of providing an accurate IE prediction for C6H5CH2, achieving an error limit of 35 meV. The benchmarking of the CCSD(T)/CBS IE(C6H5CH2) prediction suggests that the CCSD(T)/CBS IE(C6H5) prediction obtained here has a similar accuracy of 35 meV. Taking into account this error limit for the CCSD(T)/CBS prediction and the experimental uncertainty, the CCSD(T)/CBS IE(C6H5) value is also consistent with the IE(C6H5) reported in the previous HeI photoelectron measurement. Furthermore, the present study provides support for the conclusion that the CCSD(T)/CBS approach with high-level energy corrections can be used to provide reliable IE predictions for C3-C7 hydrocarbon radicals with an uncertainty of +/-35 meV. Employing the atomization scheme, we have also computed the 0 K (298 K) heats of formation in kJ/mol at the CCSD(T)/CBS level for 2-C3H7

  14. A predictive model for biomimetic plate type broadband frequency sensor

    NASA Astrophysics Data System (ADS)

    Ahmed, Riaz U.; Banerjee, Sourav

    2016-04-01

    In this work, predictive model for a bio-inspired broadband frequency sensor is developed. Broadband frequency sensing is essential in many domains of science and technology. One great example of such sensor is human cochlea, where it senses a frequency band of 20 Hz to 20 KHz. Developing broadband sensor adopting the physics of human cochlea has found tremendous interest in recent years. Although few experimental studies have been reported, a true predictive model to design such sensors is missing. A predictive model is utmost necessary for accurate design of selective broadband sensors that are capable of sensing very selective band of frequencies. Hence, in this study, we proposed a novel predictive model for the cochlea-inspired broadband sensor, aiming to select the frequency band and model parameters predictively. Tapered plate geometry is considered mimicking the real shape of the basilar membrane in the human cochlea. The predictive model is intended to develop flexible enough that can be employed in a wide variety of scientific domains. To do that, the predictive model is developed in such a way that, it can not only handle homogeneous but also any functionally graded model parameters. Additionally, the predictive model is capable of managing various types of boundary conditions. It has been found that, using the homogeneous model parameters, it is possible to sense a specific frequency band from a specific portion (B) of the model length (L). It is also possible to alter the attributes of `B' using functionally graded model parameters, which confirms the predictive frequency selection ability of the developed model.

  15. Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.

    PubMed

    Arcon, Juan Pablo; Defelipe, Lucas A; Modenutti, Carlos P; López, Elias D; Alvarez-Garcia, Daniel; Barril, Xavier; Turjanski, Adrián G; Martí, Marcelo A

    2017-03-31

    One of the most important biological processes at the molecular level is the formation of protein-ligand complexes. Therefore, determining their structure and underlying key interactions is of paramount relevance and has direct applications in drug development. Because of its low cost relative to its experimental sibling, molecular dynamics (MD) simulations in the presence of different solvent probes mimicking specific types of interactions have been increasingly used to analyze protein binding sites and reveal protein-ligand interaction hot spots. However, a systematic comparison of different probes and their real predictive power from a quantitative and thermodynamic point of view is still missing. In the present work, we have performed MD simulations of 18 different proteins in pure water as well as water mixtures of ethanol, acetamide, acetonitrile and methylammonium acetate, leading to a total of 5.4 μs simulation time. For each system, we determined the corresponding solvent sites, defined as space regions adjacent to the protein surface where the probability of finding a probe atom is higher than that in the bulk solvent. Finally, we compared the identified solvent sites with 121 different protein-ligand complexes and used them to perform molecular docking and ligand binding free energy estimates. Our results show that combining solely water and ethanol sites allows sampling over 70% of all possible protein-ligand interactions, especially those that coincide with ligand-based pharmacophoric points. Most important, we also show how the solvent sites can be used to significantly improve ligand docking in terms of both accuracy and precision, and that accurate predictions of ligand binding free energies, along with relative ranking of ligand affinity, can be performed.

  16. Predictive Modeling of a Batch Filter Mating Process

    PubMed Central

    Malwade, Akshay; Nguyen, Angel; Sadat-Mousavi, Peivand; Ingalls, Brian P.

    2017-01-01

    Quantitative characterizations of horizontal gene transfer are needed to accurately describe gene transfer processes in natural and engineered systems. A number of approaches to the quantitative description of plasmid conjugation have appeared in the literature. In this study, we seek to extend that work, motivated by the question of whether a mathematical model can accurately predict growth and conjugation dynamics in a batch process. We used flow cytometry to make time-point observations of a filter-associated mating between two E. coli strains, and fit ordinary differential equation models to the data. A model comparison analysis identified the model formulation that is best supported by the data. Identifiability analysis revealed that the parameters were estimated with acceptable accuracy. The predictive power of the model was assessed by comparison with test data that demanded extrapolation from the training experiments. This study represents the first attempt to assess the quality of model predictions for plasmid conjugation. Our successful application of this approach lays a foundation for predictive modeling that can be used both in the study of natural plasmid transmission and in model-based design of engineering approaches that employ conjugation, such as plasmid-mediated bioaugmentation. PMID:28377756

  17. An analytic model for accurate spring constant calibration of rectangular atomic force microscope cantilevers.

    PubMed

    Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang

    2015-10-29

    Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson's ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers.

  18. 5D model for accurate representation and visualization of dynamic cardiac structures

    NASA Astrophysics Data System (ADS)

    Lin, Wei-te; Robb, Richard A.

    2000-05-01

    Accurate cardiac modeling is challenging due to the intricate structure and complex contraction patterns of myocardial tissues. Fast imaging techniques can provide 4D structural information acquired as a sequence of 3D images throughout the cardiac cycle. To mode. The beating heart, we created a physics-based surface model that deforms between successive time point in the cardiac cycle. 3D images of canine hearts were acquired during one complete cardiac cycle using the DSR and the EBCT. The left ventricle of the first time point is reconstructed as a triangular mesh. A mass-spring physics-based deformable mode,, which can expand and shrink with local contraction and stretching forces distributed in an anatomically accurate simulation of cardiac motion, is applied to the initial mesh and allows the initial mesh to deform to fit the left ventricle in successive time increments of the sequence. The resulting 4D model can be interactively transformed and displayed with associated regional electrical activity mapped onto anatomic surfaces, producing a 5D model, which faithfully exhibits regional cardiac contraction and relaxation patterns over the entire heart. The model faithfully represents structural changes throughout the cardiac cycle. Such models provide the framework for minimizing the number of time points required to usefully depict regional motion of myocardium and allow quantitative assessment of regional myocardial motion. The electrical activation mapping provides spatial and temporal correlation within the cardiac cycle. In procedures which as intra-cardiac catheter ablation, visualization of the dynamic model can be used to accurately localize the foci of myocardial arrhythmias and guide positioning of catheters for optimal ablation.

  19. Monte Carlo modeling provides accurate calibration factors for radionuclide activity meters.

    PubMed

    Zagni, F; Cicoria, G; Lucconi, G; Infantino, A; Lodi, F; Marengo, M

    2014-12-01

    Accurate determination of calibration factors for radionuclide activity meters is crucial for quantitative studies and in the optimization step of radiation protection, as these detectors are widespread in radiopharmacy and nuclear medicine facilities. In this work we developed the Monte Carlo model of a widely used activity meter, using the Geant4 simulation toolkit. More precisely the "PENELOPE" EM physics models were employed. The model was validated by means of several certified sources, traceable to primary activity standards, and other sources locally standardized with spectrometry measurements, plus other experimental tests. Great care was taken in order to accurately reproduce the geometrical details of the gas chamber and the activity sources, each of which is different in shape and enclosed in a unique container. Both relative calibration factors and ionization current obtained with simulations were compared against experimental measurements; further tests were carried out, such as the comparison of the relative response of the chamber for a source placed at different positions. The results showed a satisfactory level of accuracy in the energy range of interest, with the discrepancies lower than 4% for all the tested parameters. This shows that an accurate Monte Carlo modeling of this type of detector is feasible using the low-energy physics models embedded in Geant4. The obtained Monte Carlo model establishes a powerful tool for first instance determination of new calibration factors for non-standard radionuclides, for custom containers, when a reference source is not available. Moreover, the model provides an experimental setup for further research and optimization with regards to materials and geometrical details of the measuring setup, such as the ionization chamber itself or the containers configuration.

  20. EOID Model Validation and Performance Prediction

    DTIC Science & Technology

    2002-09-30

    Our long-term goal is to accurately predict the capability of the current generation of laser-based underwater imaging sensors to perform Electro ... Optic Identification (EOID) against relevant targets in a variety of realistic environmental conditions. The two most prominent technologies in this area

  1. Accurate Characterization of Ion Transport Properties in Binary Symmetric Electrolytes Using In Situ NMR Imaging and Inverse Modeling.

    PubMed

    Sethurajan, Athinthra Krishnaswamy; Krachkovskiy, Sergey A; Halalay, Ion C; Goward, Gillian R; Protas, Bartosz

    2015-09-17

    We used NMR imaging (MRI) combined with data analysis based on inverse modeling of the mass transport problem to determine ionic diffusion coefficients and transference numbers in electrolyte solutions of interest for Li-ion batteries. Sensitivity analyses have shown that accurate estimates of these parameters (as a function of concentration) are critical to the reliability of the predictions provided by models of porous electrodes. The inverse modeling (IM) solution was generated with an extension of the Planck-Nernst model for the transport of ionic species in electrolyte solutions. Concentration-dependent diffusion coefficients and transference numbers were derived using concentration profiles obtained from in situ (19)F MRI measurements. Material properties were reconstructed under minimal assumptions using methods of variational optimization to minimize the least-squares deviation between experimental and simulated concentration values with uncertainty of the reconstructions quantified using a Monte Carlo analysis. The diffusion coefficients obtained by pulsed field gradient NMR (PFG-NMR) fall within the 95% confidence bounds for the diffusion coefficient values obtained by the MRI+IM method. The MRI+IM method also yields the concentration dependence of the Li(+) transference number in agreement with trends obtained by electrochemical methods for similar systems and with predictions of theoretical models for concentrated electrolyte solutions, in marked contrast to the salt concentration dependence of transport numbers determined from PFG-NMR data.

  2. Coarse-grained red blood cell model with accurate mechanical properties, rheology and dynamics.

    PubMed

    Fedosov, Dmitry A; Caswell, Bruce; Karniadakis, George E

    2009-01-01

    We present a coarse-grained red blood cell (RBC) model with accurate and realistic mechanical properties, rheology and dynamics. The modeled membrane is represented by a triangular mesh which incorporates shear inplane energy, bending energy, and area and volume conservation constraints. The macroscopic membrane elastic properties are imposed through semi-analytic theory, and are matched with those obtained in optical tweezers stretching experiments. Rheological measurements characterized by time-dependent complex modulus are extracted from the membrane thermal fluctuations, and compared with those obtained from the optical magnetic twisting cytometry results. The results allow us to define a meaningful characteristic time of the membrane. The dynamics of RBCs observed in shear flow suggests that a purely elastic model for the RBC membrane is not appropriate, and therefore a viscoelastic model is required. The set of proposed analyses and numerical tests can be used as a complete model testbed in order to calibrate the modeled viscoelastic membranes to accurately represent RBCs in health and disease.

  3. Predictive Model Assessment for Count Data

    DTIC Science & Technology

    2007-09-05

    critique count regression models for patent data, and assess the predictive performance of Bayesian age-period-cohort models for larynx cancer counts...the predictive performance of Bayesian age-period-cohort models for larynx cancer counts in Germany. We consider a recent suggestion by Baker and...Figure 5. Boxplots for various scores for patent data count regressions. 11 Table 1 Four predictive models for larynx cancer counts in Germany, 1998–2002

  4. High IFIT1 expression predicts improved clinical outcome, and IFIT1 along with MGMT more accurately predicts prognosis in newly diagnosed glioblastoma.

    PubMed

    Zhang, Jin-Feng; Chen, Yao; Lin, Guo-Shi; Zhang, Jian-Dong; Tang, Wen-Long; Huang, Jian-Huang; Chen, Jin-Shou; Wang, Xing-Fu; Lin, Zhi-Xiong

    2016-06-01

    Interferon-induced protein with tetratricopeptide repeat 1 (IFIT1) plays a key role in growth suppression and apoptosis promotion in cancer cells. Interferon was reported to induce the expression of IFIT1 and inhibit the expression of O-6-methylguanine-DNA methyltransferase (MGMT).This study aimed to investigate the expression of IFIT1, the correlation between IFIT1 and MGMT, and their impact on the clinical outcome in newly diagnosed glioblastoma. The expression of IFIT1 and MGMT and their correlation were investigated in the tumor tissues from 70 patients with newly diagnosed glioblastoma. The effects on progression-free survival and overall survival were evaluated. Of 70 cases, 57 (81.4%) tissue samples showed high expression of IFIT1 by immunostaining. The χ(2) test indicated that the expression of IFIT1 and MGMT was negatively correlated (r = -0.288, P = .016). Univariate and multivariate analyses confirmed high IFIT1 expression as a favorable prognostic indicator for progression-free survival (P = .005 and .017) and overall survival (P = .001 and .001), respectively. Patients with 2 favorable factors (high IFIT1 and low MGMT) had an improved prognosis as compared with others. The results demonstrated significantly increased expression of IFIT1 in newly diagnosed glioblastoma tissue. The negative correlation between IFIT1 and MGMT expression may be triggered by interferon. High IFIT1 can be a predictive biomarker of favorable clinical outcome, and IFIT1 along with MGMT more accurately predicts prognosis in newly diagnosed glioblastoma.

  5. Short communication: Accounting for new mutations in genomic prediction models.

    PubMed

    Casellas, Joaquim; Esquivelzeta, Cecilia; Legarra, Andrés

    2013-08-01

    Genomic evaluation models so far do not allow for accounting of newly generated genetic variation due to mutation. The main target of this research was to extend current genomic BLUP models with mutational relationships (model AM), and compare them against standard genomic BLUP models (model A) by analyzing simulated data. Model performance and precision of the predicted breeding values were evaluated under different population structures and heritabilities. The deviance information criterion (DIC) clearly favored the mutational relationship model under large heritabilities or populations with moderate-to-deep pedigrees contributing phenotypic data (i.e., differences equal or larger than 10 DIC units); this model provided slightly higher correlation coefficients between simulated and predicted genomic breeding values. On the other hand, null DIC differences, or even relevant advantages for the standard genomic BLUP model, were reported under small heritabilities and shallow pedigrees, although precision of the genomic breeding values did not differ across models at a significant level. This method allows for slightly more accurate genomic predictions and handling of newly created variation; moreover, this approach does not require additional genotyping or phenotyping efforts, but a more accurate handing of available data.

  6. Yield-Ensuring DAC-Embedded Opamp Design Based on Accurate Behavioral Model Development

    NASA Astrophysics Data System (ADS)

    Jang, Yeong-Shin; Nguyen, Hoai-Nam; Ryu, Seung-Tak; Lee, Sang-Gug

    An accurate behavioral model of a DAC-embedded opamp (DAC-opamp) is developed for a yield-ensuring LCD column driver design. A lookup table for the V-I curve of the unit differential pair in the DAC-opamp is extracted from a circuit simulation and is later manipulated through a random error insertion. Virtual ground assumption simplifies the output voltage estimation algorithm. The developed behavioral model of a 5-bit DAC-opamp shows good agreement with the circuit level simulation with less than 5% INL difference.

  7. Time resolved diffuse optical spectroscopy with geometrically accurate models for bulk parameter recovery

    PubMed Central

    Guggenheim, James A.; Bargigia, Ilaria; Farina, Andrea; Pifferi, Antonio; Dehghani, Hamid

    2016-01-01

    A novel straightforward, accessible and efficient approach is presented for performing hyperspectral time-domain diffuse optical spectroscopy to determine the optical properties of samples accurately using geometry specific models. To allow bulk parameter recovery from measured spectra, a set of libraries based on a numerical model of the domain being investigated is developed as opposed to the conventional approach of using an analytical semi-infinite slab approximation, which is known and shown to introduce boundary effects. Results demonstrate that the method improves the accuracy of derived spectrally varying optical properties over the use of the semi-infinite approximation. PMID:27699137

  8. Body charge modelling for accurate simulation of small-signal behaviour in floating body SOI

    NASA Astrophysics Data System (ADS)

    Benson, James; Redman-White, William; D'Halleweyn, Nele V.; Easson, Craig A.; Uren, Michael J.

    2002-04-01

    We show that careful modelling of body node elements in floating body PD-SOI MOSFET compact models is required in order to obtain accurate small-signal simulation results in the saturation region. The body network modifies the saturation output conductance of the device via the body-source transconductance, resulting in a pole/zero pair being introduced in the conductance-frequency response. We show that neglecting the presence of body charge in the saturation region can often yield inaccurate values for the body capacitances, which in turn can adversely affect the modelling of the output conductance above the pole/zero frequency. We conclude that the underlying cause of this problem is the use of separate models for the intrinsic and extrinsic capacitances. Finally, we present a simple saturation body charge model which can greatly improve small-signal simulation accuracy for floating body devices.

  9. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    SciTech Connect

    Tao, Jianmin; Rappe, Andrew M.

    2016-01-21

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C{sub 6} alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C{sub 8} and C{sub 10} between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C{sub 8} and 7% for C{sub 10}. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

  10. Genomic prediction of complex human traits: relatedness, trait architecture and predictive meta-models.

    PubMed

    Spiliopoulou, Athina; Nagy, Reka; Bermingham, Mairead L; Huffman, Jennifer E; Hayward, Caroline; Vitart, Veronique; Rudan, Igor; Campbell, Harry; Wright, Alan F; Wilson, James F; Pong-Wong, Ricardo; Agakov, Felix; Navarro, Pau; Haley, Chris S

    2015-07-15

    We explore the prediction of individuals' phenotypes for complex traits using genomic data. We compare several widely used prediction models, including Ridge Regression, LASSO and Elastic Nets estimated from cohort data, and polygenic risk scores constructed using published summary statistics from genome-wide association meta-analyses (GWAMA). We evaluate the interplay between relatedness, trait architecture and optimal marker density, by predicting height, body mass index (BMI) and high-density lipoprotein level (HDL) in two data cohorts, originating from Croatia and Scotland. We empirically demonstrate that dense models are better when all genetic effects are small (height and BMI) and target individuals are related to the training samples, while sparse models predict better in unrelated individuals and when some effects have moderate size (HDL). For HDL sparse models achieved good across-cohort prediction, performing similarly to the GWAMA risk score and to models trained within the same cohort, which indicates that, for predicting traits with moderately sized effects, large sample sizes and familial structure become less important, though still potentially useful. Finally, we propose a novel ensemble of whole-genome predictors with GWAMA risk scores and demonstrate that the resulting meta-model achieves higher prediction accuracy than either model on its own. We conclude that although current genomic predictors are not accurate enough for diagnostic purposes, performance can be improved without requiring access to large-scale individual-level data. Our methodologically simple meta-model is a means of performing predictive meta-analysis for optimizing genomic predictions and can be easily extended to incorporate multiple population-level summary statistics or other domain knowledge.

  11. Comparing prediction models for radiographic exposures

    NASA Astrophysics Data System (ADS)

    Ching, W.; Robinson, J.; McEntee, M. F.

    2015-03-01

    During radiographic exposures the milliampere-seconds (mAs), kilovoltage peak (kVp) and source-to-image distance can be adjusted for variations in patient thicknesses. Several exposure adjustment systems have been developed to assist with this selection. This study compares the accuracy of four systems to predict the required mAs for pelvic radiographs taken on a direct digital radiography system (DDR). Sixty radiographs were obtained by adjusting mAs to compensate for varying combinations of source-to-image distance (SID), kVp and patient thicknesses. The 25% rule, the DuPont Bit System and the DigiBit system were compared to determine which of these three most accurately predicted the mAs required for an increase in patient thickness. Similarly, the 15% rule, the DuPont Bit System and the DigiBit system were compared for an increase in kVp. The exposure index (EI) was used as an indication of exposure to the DDR. For each exposure combination the mAs was adjusted until an EI of 1500+/-2% was achieved. The 25% rule was the most accurate at predicting the mAs required for an increase in patient thickness, with 53% of the mAs predictions correct. The DigiBit system was the most accurate at predicting mAs needed for changes in kVp, with 33% of predictions correct. This study demonstrated that the 25% rule and DigiBit system were the most accurate predictors of mAs required for an increase in patient thickness and kVp respectively. The DigiBit system worked well in both scenarios as it is a single exposure adjustment system that considers a variety of exposure factors.

  12. Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional.

    PubMed

    Barone, Veronica; Hod, Oded; Peralta, Juan E; Scuseria, Gustavo E

    2011-04-19

    Over the last several years, low-dimensional graphene derivatives, such as carbon nanotubes and graphene nanoribbons, have played a central role in the pursuit of a plausible carbon-based nanotechnology. Their electronic properties can be either metallic or semiconducting depending purely on morphology, but predicting their electronic behavior has proven challenging. The combination of experimental efforts with modeling of these nanometer-scale structures has been instrumental in gaining insight into their physical and chemical properties and the processes involved at these scales. Particularly, approximations based on density functional theory have emerged as a successful computational tool for predicting the electronic structure of these materials. In this Account, we review our efforts in modeling graphitic nanostructures from first principles with hybrid density functionals, namely the Heyd-Scuseria-Ernzerhof (HSE) screened exchange hybrid and the hybrid meta-generalized functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh). These functionals provide a powerful tool for quantitatively studying structure-property relations and the effects of external perturbations such as chemical substitutions, electric and magnetic fields, and mechanical deformations on the electronic and magnetic properties of these low-dimensional carbon materials. We show how HSE and TPSSh successfully predict the electronic properties of these materials, providing a good description of their band structure and density of states, their work function, and their magnetic ordering in the cases in which magnetism arises. Moreover, these approximations are capable of successfully predicting optical transitions (first and higher order) in both metallic and semiconducting single-walled carbon nanotubes of various chiralities and diameters with impressive accuracy. This versatility includes the correct prediction of the trigonal warping splitting in metallic nanotubes. The results predicted

  13. Accurate modeling of switched reluctance machine based on hybrid trained WNN

    NASA Astrophysics Data System (ADS)

    Song, Shoujun; Ge, Lefei; Ma, Shaojie; Zhang, Man

    2014-04-01

    According to the strong nonlinear electromagnetic characteristics of switched reluctance machine (SRM), a novel accurate modeling method is proposed based on hybrid trained wavelet neural network (WNN) which combines improved genetic algorithm (GA) with gradient descent (GD) method to train the network. In the novel method, WNN is trained by GD method based on the initial weights obtained per improved GA optimization, and the global parallel searching capability of stochastic algorithm and local convergence speed of deterministic algorithm are combined to enhance the training accuracy, stability and speed. Based on the measured electromagnetic characteristics of a 3-phase 12/8-pole SRM, the nonlinear simulation model is built by hybrid trained WNN in Matlab. The phase current and mechanical characteristics from simulation under different working conditions meet well with those from experiments, which indicates the accuracy of the model for dynamic and static performance evaluation of SRM and verifies the effectiveness of the proposed modeling method.

  14. A hamster model for Marburg virus infection accurately recapitulates Marburg hemorrhagic fever

    PubMed Central

    Marzi, Andrea; Banadyga, Logan; Haddock, Elaine; Thomas, Tina; Shen, Kui; Horne, Eva J.; Scott, Dana P.; Feldmann, Heinz; Ebihara, Hideki

    2016-01-01

    Marburg virus (MARV), a close relative of Ebola virus, is the causative agent of a severe human disease known as Marburg hemorrhagic fever (MHF). No licensed vaccine or therapeutic exists to treat MHF, and MARV is therefore classified as a Tier 1 select agent and a category A bioterrorism agent. In order to develop countermeasures against this severe disease, animal models that accurately recapitulate human disease are required. Here we describe the development of a novel, uniformly lethal Syrian golden hamster model of MHF using a hamster-adapted MARV variant Angola. Remarkably, this model displayed almost all of the clinical features of MHF seen in humans and non-human primates, including coagulation abnormalities, hemorrhagic manifestations, petechial rash, and a severely dysregulated immune response. This MHF hamster model represents a powerful tool for further dissecting MARV pathogenesis and accelerating the development of effective medical countermeasures against human MHF. PMID:27976688

  15. A hamster model for Marburg virus infection accurately recapitulates Marburg hemorrhagic fever.

    PubMed

    Marzi, Andrea; Banadyga, Logan; Haddock, Elaine; Thomas, Tina; Shen, Kui; Horne, Eva J; Scott, Dana P; Feldmann, Heinz; Ebihara, Hideki

    2016-12-15

    Marburg virus (MARV), a close relative of Ebola virus, is the causative agent of a severe human disease known as Marburg hemorrhagic fever (MHF). No licensed vaccine or therapeutic exists to treat MHF, and MARV is therefore classified as a Tier 1 select agent and a category A bioterrorism agent. In order to develop countermeasures against this severe disease, animal models that accurately recapitulate human disease are required. Here we describe the development of a novel, uniformly lethal Syrian golden hamster model of MHF using a hamster-adapted MARV variant Angola. Remarkably, this model displayed almost all of the clinical features of MHF seen in humans and non-human primates, including coagulation abnormalities, hemorrhagic manifestations, petechial rash, and a severely dysregulated immune response. This MHF hamster model represents a powerful tool for further dissecting MARV pathogenesis and accelerating the development of effective medical countermeasures against human MHF.

  16. Accurate modeling of switched reluctance machine based on hybrid trained WNN

    SciTech Connect

    Song, Shoujun Ge, Lefei; Ma, Shaojie; Zhang, Man

    2014-04-15

    According to the strong nonlinear electromagnetic characteristics of switched reluctance machine (SRM), a novel accurate modeling method is proposed based on hybrid trained wavelet neural network (WNN) which combines improved genetic algorithm (GA) with gradient descent (GD) method to train the network. In the novel method, WNN is trained by GD method based on the initial weights obtained per improved GA optimization, and the global parallel searching capability of stochastic algorithm and local convergence speed of deterministic algorithm are combined to enhance the training accuracy, stability and speed. Based on the measured electromagnetic characteristics of a 3-phase 12/8-pole SRM, the nonlinear simulation model is built by hybrid trained WNN in Matlab. The phase current and mechanical characteristics from simulation under different working conditions meet well with those from experiments, which indicates the accuracy of the model for dynamic and static performance evaluation of SRM and verifies the effectiveness of the proposed modeling method.

  17. Beyond Ellipse(s): Accurately Modelling the Isophotal Structure of Galaxies with ISOFIT and CMODEL

    NASA Astrophysics Data System (ADS)

    Ciambur, B. C.

    2015-09-01

    This work introduces a new fitting formalism for isophotes that enables more accurate modeling of galaxies with non-elliptical shapes, such as disk galaxies viewed edge-on or galaxies with X-shaped/peanut bulges. Within this scheme, the angular parameter that defines quasi-elliptical isophotes is transformed from the commonly used, but inappropriate, polar coordinate to the “eccentric anomaly.” This provides a superior description of deviations from ellipticity, better capturing the true isophotal shape. Furthermore, this makes it possible to accurately recover both the surface brightness profile, using the correct azimuthally averaged isophote, and the two-dimensional model of any galaxy: the hitherto ubiquitous, but artificial, cross-like features in residual images are completely removed. The formalism has been implemented into the Image Reduction and Analysis Facility tasks Ellipse and Bmodel to create the new tasks “Isofit,” and “Cmodel.” The new tools are demonstrated here with application to five galaxies, chosen to be representative case-studies for several areas where this technique makes it possible to gain new scientific insight. Specifically: properly quantifying boxy/disky isophotes via the fourth harmonic order in edge-on galaxies, quantifying X-shaped/peanut bulges, higher-order Fourier moments for modeling bars in disks, and complex isophote shapes. Higher order (n > 4) harmonics now become meaningful and may correlate with structural properties, as boxyness/diskyness is known to do. This work also illustrates how the accurate construction, and subtraction, of a model from a galaxy image facilitates the identification and recovery of over-lapping sources such as globular clusters and the optical counterparts of X-ray sources.

  18. BEYOND ELLIPSE(S): ACCURATELY MODELING THE ISOPHOTAL STRUCTURE OF GALAXIES WITH ISOFIT AND CMODEL

    SciTech Connect

    Ciambur, B. C.

    2015-09-10

    This work introduces a new fitting formalism for isophotes that enables more accurate modeling of galaxies with non-elliptical shapes, such as disk galaxies viewed edge-on or galaxies with X-shaped/peanut bulges. Within this scheme, the angular parameter that defines quasi-elliptical isophotes is transformed from the commonly used, but inappropriate, polar coordinate to the “eccentric anomaly.” This provides a superior description of deviations from ellipticity, better capturing the true isophotal shape. Furthermore, this makes it possible to accurately recover both the surface brightness profile, using the correct azimuthally averaged isophote, and the two-dimensional model of any galaxy: the hitherto ubiquitous, but artificial, cross-like features in residual images are completely removed. The formalism has been implemented into the Image Reduction and Analysis Facility tasks Ellipse and Bmodel to create the new tasks “Isofit,” and “Cmodel.” The new tools are demonstrated here with application to five galaxies, chosen to be representative case-studies for several areas where this technique makes it possible to gain new scientific insight. Specifically: properly quantifying boxy/disky isophotes via the fourth harmonic order in edge-on galaxies, quantifying X-shaped/peanut bulges, higher-order Fourier moments for modeling bars in disks, and complex isophote shapes. Higher order (n > 4) harmonics now become meaningful and may correlate with structural properties, as boxyness/diskyness is known to do. This work also illustrates how the accurate construction, and subtraction, of a model from a galaxy image facilitates the identification and recovery of over-lapping sources such as globular clusters and the optical counterparts of X-ray sources.

  19. PPS-87: a new event oriented solar proton prediction model.

    PubMed

    Smart, D F; Shea, M A

    1989-01-01

    A new event-oriented solar proton prediction model has been developed and implemented at the USAF Space Environment forecast facility. This new model generates predicted solar proton time-intensity profiles for a number of user adjustable energy ranges and is also capable of making predictions for the heavy ion flux. The computer program is designed so a forecaster can select inputs based on the data available in near real-time at the forecast center as the solar flare is occurring. The predicted event amplitude is based on the electromagnetic emission parameters of the solar flare (either microwave or soft X-ray emission) and the solar flare position on the sun. The model also has an update capability where the forecaster can normalize the prediction to actual spacecraft observations of spectral slope and particle flux as the event is occurring in order to more accurately predict the future time-intensity profile of the solar particle flux. Besides containing improvements in the accuracy of the predicted energetic particle event onset time and magnitude, the new model converts the predicted solar particle flux into an expected radiation dose that might be experienced by an astronaut during EVA activities or inside the space shuttle.

  20. MJO prediction skill, predictability, and teleconnection impacts in the Beijing Climate Center Atmospheric General Circulation Model

    NASA Astrophysics Data System (ADS)

    Wu, Jie; Ren, Hong-Li; Zuo, Jinqing; Zhao, Chongbo; Chen, Lijuan; Li, Qiaoping

    2016-09-01

    This study evaluates performance of Madden-Julian oscillation (MJO) prediction in the Beijing Climate Center Atmospheric General Circulation Model (BCC_AGCM2.2). By using the real-time multivariate MJO (RMM) indices, it is shown that the MJO prediction skill of BCC_AGCM2.2 extends to about 16-17 days before the bivariate anomaly correlation coefficient drops to 0.5 and the root-mean-square error increases to the level of the climatological prediction. The prediction skill showed a seasonal dependence, with the highest skill occurring in boreal autumn, and a phase dependence with higher skill for predictions initiated from phases 2-4. The results of the MJO predictability analysis showed that the upper bounds of the prediction skill can be extended to 26 days by using a single-member estimate, and to 42 days by using the ensemble-mean estimate, which also exhibited an initial amplitude and phase dependence. The observed relationship between the MJO and the North Atlantic Oscillation was accurately reproduced by BCC_AGCM2.2 for most initial phases of the MJO, accompanied with the Rossby wave trains in the Northern Hemisphere extratropics driven by MJO convection forcing. Overall, BCC_AGCM2.2 displayed a significant ability to predict the MJO and its teleconnections without interacting with the ocean, which provided a useful tool for fully extracting the predictability source of subseasonal prediction.

  1. Multidimensional models for predicting muscle structure and fascicle pennation.

    PubMed

    Randhawa, Avleen; Wakeling, James M

    2015-10-07

    Pennation angles change during muscle contraction and must be tracked by muscle models. When muscles contract they can change in depth (distance between the bounding sheets of aponeurosis) or width, and this is related to pennation angle and muscle fascicle length. As a simplification to these relationships, many models of pennate muscle assume a constant distance between aponeuroses during contraction (constant depth). It is possible that these 1D models do not recreate the internal structure of muscles adequately, whereas 2D panel models that assume a constant panel area, or 3D models that assume a constant muscle volume may better predict the structural changes that occur within muscle during contraction. However, these ideas have never been validated in man. The purpose of this study was to test the accuracy with which 1D, 2D or 3D structural models of muscle could predict the pennation and muscle depth within the medial gastrocnemius (MG) and lateral gastrocnemius (LG) in man during ankle plantarflexions. The 1D model, by definition, was unable to account for changes in muscle depth. The 2D model predicted change in depth as the aponeurosis was loaded, but could only allow a decrease in depth as the aponeurosis is stretched. This was not sufficient to predict the increases in depth that occur in the LG during plantarflexion. The 3D model had the ability to predict either increases or decreases in depth during the ankle plantarflexions and predicted opposing changes in depth that occurred between the MG and LG, whilst simultaneously predicting the pennation more accurately than the 1D or 2D models. However, when using mean parameters, the 3D model performed no better than the more simple 1D model, and so if the intent of a model is purely to establish a good relation between fascicle length and pennation then the 1D model is a suitable choice for these muscles.

  2. Predictability of a coupled ocean-atmosphere model

    NASA Technical Reports Server (NTRS)

    Goswami, B. N.; Shukla, J.

    1991-01-01

    A study is presented to determine the limits on the predictability of the coupled ocean-atmosphere system. Following the classical methods developed for atmospheric predictability studies, the model used is one of the simplest that realistically reproduces many of the important features of the observed interannual variability of sea surface temperature in the tropical Pacific Ocean when forced by observed wind stresses. As no reasonable analysis is available for all the fields, initial conditions for these prediction experiments were taken from a model control run in which the ocean model was forced by the observed surface winds. The atmospheric component of the coupled model is not capable of accurately simulating the large-scale components of the observed wind stress.

  3. A comprehensive model to predict mitotic division in budding yeasts

    PubMed Central

    Sutradhar, Sabyasachi; Yadav, Vikas; Sridhar, Shreyas; Sreekumar, Lakshmi; Bhattacharyya, Dibyendu; Ghosh, Santanu Kumar; Paul, Raja; Sanyal, Kaustuv

    2015-01-01

    High-fidelity chromosome segregation during cell division depends on a series of concerted interdependent interactions. Using a systems biology approach, we built a robust minimal computational model to comprehend mitotic events in dividing budding yeasts of two major phyla: Ascomycota and Basidiomycota. This model accurately reproduces experimental observations related to spindle alignment, nuclear migration, and microtubule (MT) dynamics during cell division in these yeasts. The model converges to the conclusion that biased nucleation of cytoplasmic microtubules (cMTs) is essential for directional nuclear migration. Two distinct pathways, based on the population of cMTs and cortical dyneins, differentiate nuclear migration and spindle orientation in these two phyla. In addition, the model accurately predicts the contribution of specific classes of MTs in chromosome segregation. Thus we present a model that offers a wider applicability to simulate the effects of perturbation of an event on the concerted process of the mitotic cell division. PMID:26310442

  4. Effective and accurate approach for modeling of commensurate–incommensurate transition in krypton monolayer on graphite

    SciTech Connect

    Ustinov, E. A.

    2014-10-07

    Commensurate–incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs–Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton–graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton–carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas–solid and solid–solid system.

  5. Effective and accurate approach for modeling of commensurate-incommensurate transition in krypton monolayer on graphite.

    PubMed

    Ustinov, E A

    2014-10-07

    Commensurate-incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs-Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton-graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton-carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas-solid and solid-solid system.

  6. Dynamic saturation in Semiconductor Optical Amplifiers: accurate model, role of carrier density, and slow light.

    PubMed

    Berger, Perrine; Alouini, Mehdi; Bourderionnet, Jérôme; Bretenaker, Fabien; Dolfi, Daniel

    2010-01-18

    We developed an improved model in order to predict the RF behavior and the slow light properties of the SOA valid for any experimental conditions. It takes into account the dynamic saturation of the SOA, which can be fully characterized by a simple measurement, and only relies on material fitting parameters, independent of the optical intensity and the injected current. The present model is validated by showing a good agreement with experiments for small and large modulation indices.

  7. Do complex models increase prediction of complex behaviours? Predicting driving ability in people with brain disorders.

    PubMed

    Innes, Carrie R H; Lee, Dominic; Chen, Chen; Ponder-Sutton, Agate M; Melzer, Tracy R; Jones, Richard D

    2011-09-01

    Prediction of complex behavioural tasks via relatively simple modelling techniques, such as logistic regression and discriminant analysis, often has limited success. We hypothesized that to more accurately model complex behaviour, more complex models, such as kernel-based methods, would be needed. To test this hypothesis, we assessed the value of six modelling approaches for predicting driving ability based on performance on computerized sensory-motor and cognitive tests (SMCTests™) in 501 people with brain disorders. The models included three models previously used to predict driving ability (discriminant analysis, DA; binary logistic regression, BLR; and nonlinear causal resource analysis, NCRA) and three kernel methods (support vector machine, SVM; product kernel density, PK; and kernel product density, KP). At the classification level, two kernel methods were substantially more accurate at classifying on-road pass or fail (SVM 99.6%, PK 99.8%) than the other models (DA 76%, BLR 78%, NCRA 74%, KP 81%). However, accuracy decreased substantially for all of the kernel models when cross-validation techniques were used to estimate prediction of on-road pass or fail in an independent referral group (SVM 73-76%, PK 72-73%, KP 71-72%) but decreased only slightly for DA (74-75%) and BLR (75-76%). Cross-validation of NCRA was not possible. In conclusion, while kernel-based models are successful at modelling complex data at a classification level, this is likely to be due to overfitting of the data, which does not lead to an improvement in accuracy in independent data over and above the accuracy of other less complex modelling techniques.

  8. Underwater Sound Propagation Modeling Methods for Predicting Marine Animal Exposure.

    PubMed

    Hamm, Craig A; McCammon, Diana F; Taillefer, Martin L

    2016-01-01

    The offshore exploration and production (E&P) industry requires comprehensive and accurate ocean acoustic models for determining the exposure of marine life to the high levels of sound used in seismic surveys and other E&P activities. This paper reviews the types of acoustic models most useful for predicting the propagation of undersea noise sources and describes current exposure models. The severe problems caused by model sensitivity to the uncertainty in the environment are highlighted to support the conclusion that it is vital that risk assessments include transmission loss estimates with statistical measures of confidence.

  9. Fast and Accurate Hybrid Stream PCRTMSOLAR Radiative Transfer Model for Reflected Solar Spectrum Simulation in the Cloudy Atmosphere

    NASA Technical Reports Server (NTRS)

    Yang, Qiguang; Liu, Xu; Wu, Wan; Kizer, Susan; Baize, Rosemary R.

    2016-01-01

    A hybrid stream PCRTM-SOLAR model has been proposed for fast and accurate radiative transfer simulation. It calculates the reflected solar (RS) radiances with a fast coarse way and then, with the help of a pre-saved matrix, transforms the results to obtain the desired high accurate RS spectrum. The methodology has been demonstrated with the hybrid stream discrete ordinate (HSDO) radiative transfer (RT) model. The HSDO method calculates the monochromatic radiances using a 4-stream discrete ordinate method, where only a small number of monochromatic radiances are simulated with both 4-stream and a larger N-stream (N = 16) discrete ordinate RT algorithm. The accuracy of the obtained channel radiance is comparable to the result from N-stream moderate resolution atmospheric transmission version 5 (MODTRAN5). The root-mean-square errors are usually less than 5x10(exp -4) mW/sq cm/sr/cm. The computational speed is three to four-orders of magnitude faster than the medium speed correlated-k option MODTRAN5. This method is very efficient to simulate thousands of RS spectra under multi-layer clouds/aerosols and solar radiation conditions for climate change study and numerical weather prediction applications.

  10. Predicting Next Year's Resources--Short-Term Enrollment Forecasting for Accurate Budget Planning. AIR Forum Paper 1978.

    ERIC Educational Resources Information Center

    Salley, Charles D.

    Accurate enrollment forecasts are a prerequisite for reliable budget projections. This is because tuition payments make up a significant portion of a university's revenue, and anticipated revenue is the immediate constraint on current operating expenditures. Accurate forecasts are even more critical to revenue projections when a university's…

  11. The effects of video modeling with voiceover instruction on accurate implementation of discrete-trial instruction.

    PubMed

    Vladescu, Jason C; Carroll, Regina; Paden, Amber; Kodak, Tiffany M

    2012-01-01

    The present study replicates and extends previous research on the use of video modeling (VM) with voiceover instruction to train staff to implement discrete-trial instruction (DTI). After staff trainees reached the mastery criterion when teaching an adult confederate with VM, they taught a child with a developmental disability using DTI. The results showed that the staff trainees' accurate implementation of DTI remained high, and both child participants acquired new skills. These findings provide additional support that VM may be an effective method to train staff members to conduct DTI.

  12. Double Cluster Heads Model for Secure and Accurate Data Fusion in Wireless Sensor Networks

    PubMed Central

    Fu, Jun-Song; Liu, Yun

    2015-01-01

    Secure and accurate data fusion is an important issue in wireless sensor networks (WSNs) and has been extensively researched in the literature. In this paper, by combining clustering techniques, reputation and trust systems, and data fusion algorithms, we propose a novel cluster-based data fusion model called Double Cluster Heads Model (DCHM) for secure and accurate data fusion in WSNs. Different from traditional clustering models in WSNs, two cluster heads are selected after clustering for each cluster based on the reputation and trust system and they perform data fusion independently of each other. Then, the results are sent to the base station where the dissimilarity coefficient is computed. If the dissimilarity coefficient of the two data fusion results exceeds the threshold preset by the users, the cluster heads will be added to blacklist, and the cluster heads must be reelected by the sensor nodes in a cluster. Meanwhile, feedback is sent from the base station to the reputation and trust system, which can help us to identify and delete the compromised sensor nodes in time. Through a series of extensive simulations, we found that the DCHM performed very well in data fusion security and accuracy. PMID:25608211

  13. Fast and accurate computation of system matrix for area integral model-based algebraic reconstruction technique

    NASA Astrophysics Data System (ADS)

    Zhang, Shunli; Zhang, Dinghua; Gong, Hao; Ghasemalizadeh, Omid; Wang, Ge; Cao, Guohua

    2014-11-01

    Iterative algorithms, such as the algebraic reconstruction technique (ART), are popular for image reconstruction. For iterative reconstruction, the area integral model (AIM) is more accurate for better reconstruction quality than the line integral model (LIM). However, the computation of the system matrix for AIM is more complex and time-consuming than that for LIM. Here, we propose a fast and accurate method to compute the system matrix for AIM. First, we calculate the intersection of each boundary line of a narrow fan-beam with pixels in a recursive and efficient manner. Then, by grouping the beam-pixel intersection area into six types according to the slopes of the two boundary lines, we analytically compute the intersection area of the narrow fan-beam with the pixels in a simple algebraic fashion. Overall, experimental results show that our method is about three times faster than the Siddon algorithm and about two times faster than the distance-driven model (DDM) in computation of the system matrix. The reconstruction speed of our AIM-based ART is also faster than the LIM-based ART that uses the Siddon algorithm and DDM-based ART, for one iteration. The fast reconstruction speed of our method was accomplished without compromising the image quality.

  14. Particle Image Velocimetry Measurements in Anatomically-Accurate Models of the Mammalian Nasal Cavity

    NASA Astrophysics Data System (ADS)

    Rumple, C.; Richter, J.; Craven, B. A.; Krane, M.

    2012-11-01

    A summary of the research being carried out by our multidisciplinary team to better understand the form and function of the nose in different mammalian species that include humans, carnivores, ungulates, rodents, and marine animals will be presented. The mammalian nose houses a convoluted airway labyrinth, where two hallmark features of mammals occur, endothermy and olfaction. Because of the complexity of the nasal cavity, the anatomy and function of these upper airways remain poorly understood in most mammals. However, recent advances in high-resolution medical imaging, computational modeling, and experimental flow measurement techniques are now permitting the study of airflow and respiratory and olfactory transport phenomena in anatomically-accurate reconstructions of the nasal cavity. Here, we focus on efforts to manufacture transparent, anatomically-accurate models for stereo particle image velocimetry (SPIV) measurements of nasal airflow. Challenges in the design and manufacture of index-matched anatomical models are addressed and preliminary SPIV measurements are presented. Such measurements will constitute a validation database for concurrent computational fluid dynamics (CFD) simulations of mammalian respiration and olfaction. Supported by the National Science Foundation.

  15. Accurate simulation of transient landscape evolution by eliminating numerical diffusion: the TTLEM 1.0 model

    NASA Astrophysics Data System (ADS)

    Campforts, Benjamin; Schwanghart, Wolfgang; Govers, Gerard

    2017-01-01

    Landscape evolution models (LEMs) allow the study of earth surface responses to changing climatic and tectonic forcings. While much effort has been devoted to the development of LEMs that simulate a wide range of processes, the numerical accuracy of these models has received less attention. Most LEMs use first-order accurate numerical methods that suffer from substantial numerical diffusion. Numerical diffusion particularly affects the solution of the advection equation and thus the simulation of retreating landforms such as cliffs and river knickpoints. This has potential consequences for the integrated response of the simulated landscape. Here we test a higher-order flux-limiting finite volume method that is total variation diminishing (TVD-FVM) to solve the partial differential equations of river incision and tectonic displacement. We show that using the TVD-FVM to simulate river incision significantly influences the evolution of simulated landscapes and the spatial and temporal variability of catchment-wide erosion rates. Furthermore, a two-dimensional TVD-FVM accurately simulates the evolution of landscapes affected by lateral tectonic displacement, a process whose simulation was hitherto largely limited to LEMs with flexible spatial discretization. We implement the scheme in TTLEM (TopoToolbox Landscape Evolution Model), a spatially explicit, raster-based LEM for the study of fluvially eroding landscapes in TopoToolbox 2.

  16. Accurate method for including solid-fluid boundary interactions in mesoscopic model fluids

    SciTech Connect

    Berkenbos, A. Lowe, C.P.

    2008-04-20

    Particle models are attractive methods for simulating the dynamics of complex mesoscopic fluids. Many practical applications of this methodology involve flow through a solid geometry. As the system is modeled using particles whose positions move continuously in space, one might expect that implementing the correct stick boundary condition exactly at the solid-fluid interface is straightforward. After all, unlike discrete methods there is no mapping onto a grid to contend with. In this article we describe a method that, for axisymmetric flows, imposes both the no-slip condition and continuity of stress at the interface. We show that the new method then accurately reproduces correct hydrodynamic behavior right up to the location of the interface. As such, computed flow profiles are correct even using a relatively small number of particles to model the fluid.

  17. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  18. Digitalized accurate modeling of SPCB with multi-spiral surface based on CPC algorithm

    NASA Astrophysics Data System (ADS)

    Huang, Yanhua; Gu, Lizhi

    2015-09-01

    The main methods of the existing multi-spiral surface geometry modeling include spatial analytic geometry algorithms, graphical method, interpolation and approximation algorithms. However, there are some shortcomings in these modeling methods, such as large amount of calculation, complex process, visible errors, and so on. The above methods have, to some extent, restricted the design and manufacture of the premium and high-precision products with spiral surface considerably. This paper introduces the concepts of the spatially parallel coupling with multi-spiral surface and spatially parallel coupling body. The typical geometry and topological features of each spiral surface forming the multi-spiral surface body are determined, by using the extraction principle of datum point cluster, the algorithm of coupling point cluster by removing singular point, and the "spatially parallel coupling" principle based on the non-uniform B-spline for each spiral surface. The orientation and quantitative relationships of datum point cluster and coupling point cluster in Euclidean space are determined accurately and in digital description and expression, coupling coalescence of the surfaces with multi-coupling point clusters under the Pro/E environment. The digitally accurate modeling of spatially parallel coupling body with multi-spiral surface is realized. The smooth and fairing processing is done to the three-blade end-milling cutter's end section area by applying the principle of spatially parallel coupling with multi-spiral surface, and the alternative entity model is processed in the four axis machining center after the end mill is disposed. And the algorithm is verified and then applied effectively to the transition area among the multi-spiral surface. The proposed model and algorithms may be used in design and manufacture of the multi-spiral surface body products, as well as in solving essentially the problems of considerable modeling errors in computer graphics and

  19. Can a Global Model Accurately Simulate Land-Atmosphere Interactions under Climate Change Conditions?

    NASA Astrophysics Data System (ADS)

    Zhou, C., VI; Wang, K.

    2015-12-01

    Surface air temperature (Ta) is largely determined by surface net radiation (Rn) and its partitioning into latent (LE) and sensible heat fluxes (H). Existing model evaluations of the absolute values of these fluxes are less helpful because the evaluation results are a blending of inconsistent spatial scales, inaccurate model forcing data and inaccurate parameterizations. This study further evaluates the relationship of LE and H with Rn and environmental parameters, including Ta, relative humidity (RH) and wind speed (WS), using ERA-interim reanalysis data at a grid of 0.125°×0.125° with measurements at AmeriFlux sites from 1998 to 2012. The results demonstrate that ERA-Interim can reproduce the absolute values of environmental parameters, radiation and turbulent fluxes rather accurately. The model performs well in simulating the correlation of LE and H to Rn, except for the notable correlation overestimation of H against Rn over high-density vegetation (e.g., deciduous broadleaf forest (DBF), grassland (GRA) and cropland (CRO)). The sensitivity of LE to Rn in the model is similar to the observations, but that of H to Rn is overestimated by 24.2%. In regions with high-density vegetation, the correlation coefficient between H and Ta is overestimated by more than 0.2, whereas that between H and WS is underestimated by more than 0.43. The sensitivity of H to Ta is overestimated by 0.72 Wm-2 °C-1, whereas that of H to WS in the model is underestimated by 16.15 Wm-2/(ms-1) over all of the sites. Considering both LE and H, the model cannot accurately capture the response of the evaporative fraction (EF=LE/(LE+H)) to Rn and the environmental parameters.

  20. A model for predicting lung cancer response to therapy

    SciTech Connect

    Seibert, Rebecca M. . E-mail: rseiber1@utk.edu; Ramsey, Chester R.; Hines, J. Wesley; Kupelian, Patrick A.; Langen, Katja M.; Meeks, Sanford L.; Scaperoth, Daniel D.

    2007-02-01

    treatment. Conclusions: The LWR model accurately predicted final tumor volume for all 20 lung cancer lesions. These predictions were made using only 8 days' worth of observations from early in the treatment. Because the predictions are accurate with quantified uncertainty, they could eventually be used to optimize treatment.

  1. A 3D-CFD code for accurate prediction of fluid flows and fluid forces in seals

    NASA Technical Reports Server (NTRS)

    Athavale, M. M.; Przekwas, A. J.; Hendricks, R. C.

    1994-01-01

    Current and future turbomachinery requires advanced seal configurations to control leakage, inhibit mixing of incompatible fluids and to control the rotodynamic response. In recognition of a deficiency in the existing predictive methodology for seals, a seven year effort was established in 1990 by NASA's Office of Aeronautics Exploration and Technology, under the Earth-to-Orbit Propulsion program, to develop validated Computational Fluid Dynamics (CFD) concepts, codes and analyses for seals. The effort will provide NASA and the U.S. Aerospace Industry with advanced CFD scientific codes and industrial codes for analyzing and designing turbomachinery seals. An advanced 3D CFD cylindrical seal code has been developed, incorporating state-of-the-art computational methodology for flow analysis in straight, tapered and stepped seals. Relevant computational features of the code include: stationary/rotating coordinates, cylindrical and general Body Fitted Coordinates (BFC) systems, high order differencing schemes, colocated variable arrangement, advanced turbulence models, incompressible/compressible flows, and moving grids. This paper presents the current status of code development, code demonstration for predicting rotordynamic coefficients, numerical parametric study of entrance loss coefficients for generic annular seals, and plans for code extensions to labyrinth, damping, and other seal configurations.

  2. Rolling mill optimization using an accurate and rapid new model for mill deflection and strip thickness profile

    NASA Astrophysics Data System (ADS)

    Malik, Arif Sultan

    This work presents improved technology for attaining high-quality rolled metal strip. The new technology is based on an innovative method to model both the static and dynamic characteristics of rolling mill deflection, and it applies equally to both cluster-type and non cluster-type rolling mill configurations. By effectively combining numerical Finite Element Analysis (FEA) with analytical solid mechanics, the devised approach delivers a rapid, accurate, flexible, high-fidelity model useful for optimizing many important rolling parameters. The associated static deflection model enables computation of the thickness profile and corresponding flatness of the rolled strip. Accurate methods of predicting the strip thickness profile and strip flatness are important in rolling mill design, rolling schedule set-up, control of mill flatness actuators, and optimization of ground roll profiles. The corresponding dynamic deflection model enables solution of the standard eigenvalue problem to determine natural frequencies and modes of vibration. The presented method for solving the roll-stack deflection problem offers several important advantages over traditional methods. In particular, it includes continuity of elastic foundations, non-iterative solution when using pre-determined elastic foundation moduli, continuous third-order displacement fields, simple stress-field determination, the ability to calculate dynamic characteristics, and a comparatively faster solution time. Consistent with the most advanced existing methods, the presented method accommodates loading conditions that represent roll crowning, roll bending, roll shifting, and roll crossing mechanisms. Validation of the static model is provided by comparing results and solution time with large-scale, commercial finite element simulations. In addition to examples with the common 4-high vertical stand rolling mill, application of the presented method to the most complex of rolling mill configurations is demonstrated

  3. Enhancing the Fever Workup Utilizing a Multi-Technique Modeling Approach to Diagnose Infections More Accurately

    PubMed Central

    Fadlalla, Adam M.A.; Golob, Joseph F.

    2012-01-01

    Abstract Background Differentiation between infectious and non-infectious etiologies of the systemic inflammatory response syndrome (SIRS) in trauma patients remains elusive. We hypothesized that mathematical modeling in combination with computerized clinical decision support would assist with this differentiation. The purpose of this study was to determine the capability of various mathematical modeling techniques to predict infectious complications in critically ill trauma patients and compare the performance of these models with a standard fever workup practice (identifying infections on the basis of fever or leukocytosis). Methods An 18-mo retrospective database was created using information collected daily from critically ill trauma patients admitted to an academic surgical and trauma intensive care unit. Two hundred forty-three non-infected patient-days were chosen randomly to combine with the 243 infected-days, which created a modeling sample of 486 patient-days. Utilizing ten variables known to be associated with infectious complications, decision trees, neural networks, and logistic regression analysis models were created to predict the presence of urinary tract infections (UTIs), bacteremia, and respiratory tract infections (RTIs). The data sample was split into a 70% training set and a 30% testing set. Models were compared by calculating sensitivity, specificity, positive predictive value, negative predictive value, overall accuracy, and discrimination. Results Decision trees had the best modeling performance, with a sensitivity of 83%, an accuracy of 82%, and a discrimination of 0.91 for identifying infections. Both neural networks and decision trees outperformed logistic regression analysis. A second analysis was performed utilizing the same 243 infected days and only those non-infected patient-days associated with negative microbiologic cultures (n = 236). Decision trees again had the best modeling performance for infection identification, with a

  4. Extracting falsifiable predictions from sloppy models.

    PubMed

    Gutenkunst, Ryan N; Casey, Fergal P; Waterfall, Joshua J; Myers, Christopher R; Sethna, James P

    2007-12-01

    Successful predictions are among the most compelling validations of any model. Extracting falsifiable predictions from nonlinear multiparameter models is complicated by the fact that such models are commonly sloppy, possessing sensitivities to different parameter combinations that range over many decades. Here we discuss how sloppiness affects the sorts of data that best constrain model predictions, makes linear uncertainty approximations dangerous, and introduces computational difficulties in Monte-Carlo uncertainty analysis. We also present a useful test problem and suggest refinements to the standards by which models are communicated.

  5. Risk Prediction Models for Lung Cancer: A Systematic Review.

    PubMed

    Gray, Eoin P; Teare, M Dawn; Stevens, John; Archer, Rachel

    2016-03-01

    Many lung cancer risk prediction models have been published but there has been no systematic review or comprehensive assessment of these models to assess how they could be used in screening. We performed a systematic review of lung cancer prediction models and identified 31 articles that related to 25 distinct models, of which 11 considered epidemiological factors only and did not require a clinical input. Another 11 articles focused on models that required a clinical assessment such as a blood test or scan, and 8 articles considered the 2-stage clonal expansion model. More of the epidemiological models had been externally validated than the more recent clinical assessment models. There was varying discrimination, the ability of a model to distinguish between cases and controls, with an area under the curve between 0.57 and 0.879 and calibration, the model's ability to assign an accurate probability to an individual. In our review we found that further validation studies need to be considered; especially for the Prostate, Lung, Colorectal, and Ovarian (PLCO) Cancer Screening Trial 2012 Model Version (PLCOM2012) and Hoggart models, which recorded the best overall performance. Future studies will need to focus on prediction rules, such as optimal risk thresholds, for models for selective screening trials. Only 3 validation studies considered prediction rules when validating the models and overall the models were validated using varied tests in distinct populations, which made direct comparisons difficult. To improve this, multiple models need to be tested on the same data set with considerations for sensitivity, specificity, model accuracy, and positive predictive values at the optimal risk thresholds.

  6. Accurately modeling Gaussian beam propagation in the context of Monte Carlo techniques

    NASA Astrophysics Data System (ADS)

    Hokr, Brett H.; Winblad, Aidan; Bixler, Joel N.; Elpers, Gabriel; Zollars, Byron; Scully, Marlan O.; Yakovlev, Vladislav V.; Thomas, Robert J.

    2016-03-01

    Monte Carlo simulations are widely considered to be the gold standard for studying the propagation of light in turbid media. However, traditional Monte Carlo methods fail to account for diffraction because they treat light as a particle. This results in converging beams focusing to a point instead of a diffraction limited spot, greatly effecting the accuracy of Monte Carlo simulations near the focal plane. Here, we present a technique capable of simulating a focusing beam in accordance to the rules of Gaussian optics, resulting in a diffraction limited focal spot. This technique can be easily implemented into any traditional Monte Carlo simulation allowing existing models to be converted to include accurate focusing geometries with minimal effort. We will present results for a focusing beam in a layered tissue model, demonstrating that for different scenarios the region of highest intensity, thus the greatest heating, can change from the surface to the focus. The ability to simulate accurate focusing geometries will greatly enhance the usefulness of Monte Carlo for countless applications, including studying laser tissue interactions in medical applications and light propagation through turbid media.

  7. A Biomechanical Model of the Scapulothoracic Joint to Accurately Capture Scapular Kinematics during Shoulder Movements

    PubMed Central

    Seth, Ajay; Matias, Ricardo; Veloso, António P.; Delp, Scott L.

    2016-01-01

    The complexity of shoulder mechanics combined with the movement of skin relative to the scapula makes it difficult to measure shoulder kinematics with sufficient accuracy to distinguish between symptomatic and asymptomatic individuals. Multibody skeletal models can improve motion capture accuracy by reducing the space of possible joint movements, and models are used widely to improve measurement of lower limb kinematics. In this study, we developed a rigid-body model of a scapulothoracic joint to describe the kinematics of the scapula relative to the thorax. This model describes scapular kinematics with four degrees of freedom: 1) elevation and 2) abduction of the scapula on an ellipsoidal thoracic surface, 3) upward rotation of the scapula normal to the thoracic surface, and 4) internal rotation of the scapula to lift the medial border of the scapula off the surface of the thorax. The surface dimensions and joint axes can be customized to match an individual’s anthropometry. We compared the model to “gold standard” bone-pin kinematics collected during three shoulder tasks and found modeled scapular kinematics to be accurate to within 2mm root-mean-squared error for individual bone-pin markers across all markers and movement tasks. As an additional test, we added random and systematic noise to the bone-pin marker data and found that the model reduced kinematic variability due to noise by 65% compared to Euler angles computed without the model. Our scapulothoracic joint model can be used for inverse and forward dynamics analyses and to compute joint reaction loads. The computational performance of the scapulothoracic joint model is well suited for real-time applications; it is freely available for use with OpenSim 3.2, and is customizable and usable with other OpenSim models. PMID:26734761

  8. Mesoscale Wind Predictions for Wave Model Evaluation

    DTIC Science & Technology

    2016-06-07

    SEP 1999 2. REPORT TYPE 3. DATES COVERED 00-00-1999 to 00-00-1999 4. TITLE AND SUBTITLE Mesoscale Wind Predictions for Wave Model Evaluation...unclassified c. THIS PAGE unclassified Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std Z39-18 1 Mesoscale Wind Predictions for Wave Model...resolution (< 10 km) atmospheric wind and surface stress fields produced by an atmospheric mesoscale data assimilation system to the numerical prediction of

  9. Fractional Order Modeling of Atmospheric Turbulence - A More Accurate Modeling Methodology for Aero Vehicles

    NASA Technical Reports Server (NTRS)

    Kopasakis, George

    2014-01-01

    The presentation covers a recently developed methodology to model atmospheric turbulence as disturbances for aero vehicle gust loads and for controls development like flutter and inlet shock position. The approach models atmospheric turbulence in their natural fractional order form, which provides for more accuracy compared to traditional methods like the Dryden model, especially for high speed vehicle. The presentation provides a historical background on atmospheric turbulence modeling and the approaches utilized for air vehicles. This is followed by the motivation and the methodology utilized to develop the atmospheric turbulence fractional order modeling approach. Some examples covering the application of this method are also provided, followed by concluding remarks.

  10. Childhood asthma prediction models: a systematic review.

    PubMed

    Smit, Henriette A; Pinart, Mariona; Antó, Josep M; Keil, Thomas; Bousquet, Jean; Carlsen, Kai H; Moons, Karel G M; Hooft, Lotty; Carlsen, Karin C Lødrup

    2015-12-01

    Early identification of children at risk of developing asthma at school age is crucial, but the usefulness of childhood asthma prediction models in clinical practice is still unclear. We systematically reviewed all existing prediction models to identify preschool children with asthma-like symptoms at risk of developing asthma at school age. Studies were included if they developed a new prediction model or updated an existing model in children aged 4 years or younger with asthma-like symptoms, with assessment of asthma done between 6 and 12 years of age. 12 prediction models were identified in four types of cohorts of preschool children: those with health-care visits, those with parent-reported symptoms, those at high risk of asthma, or children in the general population. Four basic models included non-invasive, easy-to-obtain predictors only, notably family history, allergic disease comorbidities or precursors of asthma, and severity of early symptoms. Eight extended models included additional clinical tests, mostly specific IgE determination. Some models could better predict asthma development and other models could better rule out asthma development, but the predictive performance of no single model stood out in both aspects simultaneously. This finding suggests that there is a large proportion of preschool children with wheeze for which prediction of asthma development is difficult.

  11. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, James A., Jr.

    1997-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

  12. Predicting lettuce canopy photosynthesis with statistical and neural network models

    NASA Technical Reports Server (NTRS)

    Frick, J.; Precetti, C.; Mitchell, C. A.

    1998-01-01

    An artificial neural network (NN) and a statistical regression model were developed to predict canopy photosynthetic rates (Pn) for 'Waldman's Green' leaf lettuce (Latuca sativa L.). All data used to develop and test the models were collected for crop stands grown hydroponically and under controlled-environment conditions. In the NN and regression models, canopy Pn was predicted as a function of three independent variables: shootzone CO2 concentration (600 to 1500 micromoles mol-1), photosynthetic photon flux (PPF) (600 to 1100 micromoles m-2 s-1), and canopy age (10 to 20 days after planting). The models were used to determine the combinations of CO2 and PPF setpoints required each day to maintain maximum canopy Pn. The statistical model (a third-order polynomial) predicted Pn more accurately than the simple NN (a three-layer, fully connected net). Over an 11-day validation period, average percent difference between predicted and actual Pn was 12.3% and 24.6% for the statistical and NN models, respectively. Both models lost considerable accuracy when used to determine relatively long-range Pn predictions (> or = 6 days into the future).

  13. Predicting Turns in Proteins with a Unified Model

    PubMed Central

    Song, Qi; Li, Tonghua; Cong, Peisheng; Sun, Jiangming; Li, Dapeng; Tang, Shengnan

    2012-01-01

    Motivation Turns are a critical element of the structure of a protein; turns play a crucial role in loops, folds, and interactions. Current prediction methods are well developed for the prediction of individual turn types, including α-turn, β-turn, and γ-turn, etc. However, for further protein structure and function prediction it is necessary to develop a uniform model that can accurately predict all types of turns simultaneously. Results In this study, we present a novel approach, TurnP, which offers the ability to investigate all the turns in a protein based on a unified model. The main characteristics of TurnP are: (i) using newly exploited features of structural evolution information (secondary structure and shape string of protein) based on structure homologies, (ii) considering all types of turns in a unified model, and (iii) practical capability of accurate prediction of all turns simultaneously for a query. TurnP utilizes predicted secondary structures and predicted shape strings, both of which have greater accuracy, based on innovative technologies which were both developed by our group. Then, sequence and structural evolution features, which are profile of sequence, profile of secondary structures and profile of shape strings are generated by sequence and structure alignment. When TurnP was validated on a non-redundant dataset (4,107 entries) by five-fold cross-validation, we achieved an accuracy of 88.8% and a sensitivity of 71.8%, which exceeded the most state-of-the-art predictors of certain type of turn. Newly determined sequences, the EVA and CASP9 datasets were used as independent tests and the results we achieved were outstanding for turn predictions and confirmed the good performance of TurnP for practical applications. PMID:23144872

  14. Evaluating the Predictive Value of Growth Prediction Models

    ERIC Educational Resources Information Center

    Murphy, Daniel L.; Gaertner, Matthew N.

    2014-01-01

    This study evaluates four growth prediction models--projection, student growth percentile, trajectory, and transition table--commonly used to forecast (and give schools credit for) middle school students' future proficiency. Analyses focused on vertically scaled summative mathematics assessments, and two performance standards conditions (high…

  15. Hybrid approaches to physiologic modeling and prediction

    NASA Astrophysics Data System (ADS)

    Olengü, Nicholas O.; Reifman, Jaques

    2005-05-01

    This paper explores how the accuracy of a first-principles physiological model can be enhanced by integrating data-driven, "black-box" models with the original model to form a "hybrid" model system. Both linear (autoregressive) and nonlinear (neural network) data-driven techniques are separately combined with a first-principles model to predict human body core temperature. Rectal core temperature data from nine volunteers, subject to four 30/10-minute cycles of moderate exercise/rest regimen in both CONTROL and HUMID environmental conditions, are used to develop and test the approach. The results show significant improvements in prediction accuracy, with average improvements of up to 30% for prediction horizons of 20 minutes. The models developed from one subject's data are also used in the prediction of another subject's core temperature. Initial results for this approach for a 20-minute horizon show no significant improvement over the first-principles model by itself.

  16. Incorporating uncertainty in predictive species distribution modelling.

    PubMed

    Beale, Colin M; Lennon, Jack J

    2012-01-19

    Motivated by the need to solve ecological problems (climate change, habitat fragmentation and biological invasions), there has been increasing interest in species distribution models (SDMs). Predictions from these models inform conservation policy, invasive species management and disease-control measures. However, predictions are subject to uncertainty, the degree and source of which is often unrecognized. Here, we review the SDM literature in the context of uncertainty, focusing on three main classes of SDM: niche-based models, demographic models and process-based models. We identify sources of uncertainty for each class and discuss how uncertainty can be minimized or included in the modelling process to give realistic measures of confidence around predictions. Because this has typically not been performed, we conclude that uncertainty in SDMs has often been underestimated and a false precision assigned to predictions of geographical distribution. We identify areas where development of new statistical tools will improve predictions from distribution models, notably the development of hierarchical models that link different types of distribution model and their attendant uncertainties across spatial scales. Finally, we discuss the need to develop more defensible methods for assessing predictive performance, quantifying model goodness-of-fit and for assessing the significance of model covariates.

  17. Do Skilled Elementary Teachers Hold Scientific Conceptions and Can They Accurately Predict the Type and Source of Students' Preconceptions of Electric Circuits?

    ERIC Educational Resources Information Center

    Lin, Jing-Wen

    2016-01-01

    Holding scientific conceptions and having the ability to accurately predict students' preconceptions are a prerequisite for science teachers to design appropriate constructivist-oriented learning experiences. This study explored the types and sources of students' preconceptions of electric circuits. First, 438 grade 3 (9 years old) students were…

  18. Predicting recycling behaviour: Comparison of a linear regression model and a fuzzy logic model.

    PubMed

    Vesely, Stepan; Klöckner, Christian A; Dohnal, Mirko

    2016-03-01

    In this paper we demonstrate that fuzzy logic can provide a better tool for predicting recycling behaviour than the customarily used linear regression. To show this, we take a set of empirical data on recycling behaviour (N=664), which we randomly divide into two halves. The first half is used to estimate a linear regression model of recycling behaviour, and to develop a fuzzy logic model of recycling behaviour. As the first comparison, the fit of both models to the data included in estimation of the models (N=332) is evaluated. As the second comparison, predictive accuracy of both models for "new" cases (hold-out data not included in building the models, N=332) is assessed. In both cases, the fuzzy logic model significantly outperforms the regression model in terms of fit. To conclude, when accurate predictions of recycling and possibly other environmental behaviours are needed, fuzzy logic modelling seems to be a promising technique.

  19. Model predictions and trend analysis

    NASA Technical Reports Server (NTRS)

    1982-01-01

    Individual perturbations in atmospheric models are discussed. These are hypothetical perturbations determined by model computation in which it is assumed that one particular input or set of inputs to the model is changed while all others are held constant. The best estimates of past time dependent variations of globally averaged total ozone, and upper tropospheric and stratospheric ozone were determined along with geographical differences in the variations.

  20. Do inverse ecosystem models accurately reconstruct plankton trophic flows? Comparing two solution methods using field data from the California Current

    NASA Astrophysics Data System (ADS)

    Stukel, Michael R.; Landry, Michael R.; Ohman, Mark D.; Goericke, Ralf; Samo, Ty; Benitez-Nelson, Claudia R.

    2012-03-01

    Despite the increasing use of linear inverse modeling techniques to elucidate fluxes in undersampled marine ecosystems, the accuracy with which they estimate food web flows has not been resolved. New Markov Chain Monte Carlo (MCMC) solution methods have also called into question the biases of the commonly used L2 minimum norm (L 2MN) solution technique. Here, we test the abilities of MCMC and L 2MN methods to recover field-measured ecosystem rates that are sequentially excluded from the model input. For data, we use experimental measurements from process cruises of the California Current Ecosystem (CCE-LTER) Program that include rate estimates of phytoplankton and bacterial production, micro- and mesozooplankton grazing, and carbon export from eight study sites varying from rich coastal upwelling to offshore oligotrophic conditions. Both the MCMC and L 2MN methods predicted well-constrained rates of protozoan and mesozooplankton grazing with reasonable accuracy, but the MCMC method overestimated primary production. The MCMC method more accurately predicted the poorly constrained rate of vertical carbon export than the L 2MN method, which consistently overestimated export. Results involving DOC and bacterial production were equivocal. Overall, when primary production is provided as model input, the MCMC method gives a robust depiction of ecosystem processes. Uncertainty in inverse ecosystem models is large and arises primarily from solution under-determinacy. We thus suggest that experimental programs focusing on food web fluxes expand the range of experimental measurements to include the nature and fate of detrital pools, which play large roles in the model.

  1. The VACS Index Accurately Predicts Mortality and Treatment Response among Multi-Drug Resistant HIV Infected Patients Participating in the Options in Management with Antiretrovirals (OPTIMA) Study

    PubMed Central

    Brown, Sheldon T.; Tate, Janet P.; Kyriakides, Tassos C.; Kirkwood, Katherine A.; Holodniy, Mark; Goulet, Joseph L.; Angus, Brian J.; Cameron, D. William; Justice, Amy C.

    2014-01-01

    Objectives The VACS Index is highly predictive of all-cause mortality among HIV infected individuals within the first few years of combination antiretroviral therapy (cART). However, its accuracy among highly treatment experienced individuals and its responsiveness to treatment interventions have yet to be evaluated. We compared the accuracy and responsiveness of the VACS Index with a Restricted Index of age and traditional HIV biomarkers among patients enrolled in the OPTIMA study. Methods Using data from 324/339 (96%) patients in OPTIMA, we evaluated associations between indices and mortality using Kaplan-Meier estimates, proportional hazards models, Harrel’s C-statistic and net reclassification improvement (NRI). We also determined the association between study interventions and risk scores over time, and change in score and mortality. Results Both the Restricted Index (c = 0.70) and VACS Index (c = 0.74) predicted mortality from baseline, but discrimination was improved with the VACS Index (NRI = 23%). Change in score from baseline to 48 weeks was more strongly associated with survival for the VACS Index than the Restricted Index with respective hazard ratios of 0.26 (95% CI 0.14–0.49) and 0.39(95% CI 0.22–0.70) among the 25% most improved scores, and 2.08 (95% CI 1.27–3.38) and 1.51 (95%CI 0.90–2.53) for the 25% least improved scores. Conclusions The VACS Index predicts all-cause mortality more accurately among multi-drug resistant, treatment experienced individuals and is more responsive to changes in risk associated with treatment intervention than an index restricted to age and HIV biomarkers. The VACS Index holds promise as an intermediate outcome for intervention research. PMID:24667813

  2. Development and application of accurate analytical models for single active electron potentials

    NASA Astrophysics Data System (ADS)

    Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas

    2015-05-01

    The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).

  3. Fast and accurate analytical model to solve inverse problem in SHM using Lamb wave propagation

    NASA Astrophysics Data System (ADS)

    Poddar, Banibrata; Giurgiutiu, Victor

    2016-04-01

    Lamb wave propagation is at the center of attention of researchers for structural health monitoring of thin walled structures. This is due to the fact that Lamb wave modes are natural modes of wave propagation in these structures with long travel distances and without much attenuation. This brings the prospect of monitoring large structure with few sensors/actuators. However the problem of damage detection and identification is an "inverse problem" where we do not have the luxury to know the exact mathematical model of the system. On top of that the problem is more challenging due to the confounding factors of statistical variation of the material and geometric properties. Typically this problem may also be ill posed. Due to all these complexities the direct solution of the problem of damage detection and identification in SHM is impossible. Therefore an indirect method using the solution of the "forward problem" is popular for solving the "inverse problem". This requires a fast forward problem solver. Due to the complexities involved with the forward problem of scattering of Lamb waves from damages researchers rely primarily on numerical techniques such as FEM, BEM, etc. But these methods are slow and practically impossible to be used in structural health monitoring. We have developed a fast and accurate analytical forward problem solver for this purpose. This solver, CMEP (complex modes expansion and vector projection), can simulate scattering of Lamb waves from all types of damages in thin walled structures fast and accurately to assist the inverse problem solver.

  4. Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)

    NASA Astrophysics Data System (ADS)

    McKemmish, Laura K.; Yurchenko, Sergei N.; Tennyson, Jonathan

    2016-11-01

    Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling curves for VO are produced. This data forms the basis of a new VO line list considering 13 different electronic states and containing over 277 million transitions. Open shell transition, metal diatomics are challenging species to model through ab initio quantum mechanics due to the large number of low-lying electronic states, significant spin-orbit coupling and strong static and dynamic electron correlation. Multi-reference configuration interaction methodologies using orbitals from a complete active space self-consistent-field (CASSCF) calculation are the standard technique for these systems. We use different state-specific or minimal-state CASSCF orbitals for each electronic state to maximise the calculation accuracy. The off-diagonal dipole moment controls the intensity of electronic transitions. We test finite-field off-diagonal dipole moments, but found that (1) the accuracy of the excitation energies were not sufficient to allow accurate dipole moments to be evaluated and (2) computer time requirements for perpendicular transitions were prohibitive. The best off-diagonal dipole moments are calculated using wavefunctions with different CASSCF orbitals.

  5. Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

    NASA Astrophysics Data System (ADS)

    Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo

    2017-03-01

    The calculation of the energy gap between the magnetic states of organic poly-radicals still represents a challenging playground for quantum chemistry, and high-level techniques are required to obtain accurate estimates. On these grounds, the aim of the present study is twofold. From the one side, it shows that, thanks to recent algorithmic and technical improvements, we are able to compute reliable quantum mechanical results for the systems of current fundamental and technological interest. From the other side, proper parameterization of a simple Hubbard Hamiltonian allows for a sound rationalization of magnetic gaps in terms of basic physical effects, unraveling the role played by electron delocalization, Coulomb repulsion, and effective exchange in tuning the magnetic character of the ground state. As case studies, we have chosen three prototypical organic tri-radicals, namely, 1,3,5-trimethylenebenzene, 1,3,5-tridehydrobenzene, and 1,2,3-tridehydrobenzene, which differ either for geometric or electronic structure. After discussing the differences among the three species and their consequences on the magnetic properties in terms of the simple model mentioned above, accurate and reliable values for the energy gap between the lowest quartet and doublet states are computed by means of the so-called difference dedicated configuration interaction (DDCI) technique, and the final results are discussed and compared to both available experimental and computational estimates.

  6. Time dependent patient no-show predictive modelling development.

    PubMed

    Huang, Yu-Li; Hanauer, David A

    2016-05-09

    Purpose - The purpose of this paper is to develop evident-based predictive no-show models considering patients' each past appointment status, a time-dependent component, as an independent predictor to improve predictability. Design/methodology/approach - A ten-year retrospective data set was extracted from a pediatric clinic. It consisted of 7,291 distinct patients who had at least two visits along with their appointment characteristics, patient demographics, and insurance information. Logistic regression was adopted to develop no-show models using two-thirds of the data for training and the remaining data for validation. The no-show threshold was then determined based on minimizing the misclassification of show/no-show assignments. There were a total of 26 predictive model developed based on the number of available past appointments. Simulation was employed to test the effective of each model on costs of patient wait time, physician idle time, and overtime. Findings - The results demonstrated the misclassification rate and the area under the curve of the receiver operating characteristic gradually improved as more appointment history was included until around the 20th predictive model. The overbooking method with no-show predictive models suggested incorporating up to the 16th model and outperformed other overbooking methods by as much as 9.4 per cent in the cost per patient while allowing two additional patients in a clinic day. Research limitations/implications - The challenge now is to actually implement the no-show predictive model systematically to further demonstrate its robustness and simplicity in various scheduling systems. Originality/value - This paper provides examples of how to build the no-show predictive models with time-dependent components to improve the overbooking policy. Accurately identifying scheduled patients' show/no-show status allows clinics to proactively schedule patients to reduce the negative impact of patient no-shows.

  7. A method for simple and accurate estimation of fog deposition in a mountain forest using a meteorological model

    NASA Astrophysics Data System (ADS)

    Katata, Genki; Kajino, Mizuo; Hiraki, Takatoshi; Aikawa, Masahide; Kobayashi, Tomiki; Nagai, Haruyasu

    2011-10-01

    To apply a meteorological model to investigate fog occurrence, acidification and deposition in mountain forests, the meteorological model WRF was modified to calculate fog deposition accurately by the simple linear function of fog deposition onto vegetation derived from numerical experiments using the detailed multilayer atmosphere-vegetation-soil model (SOLVEG). The modified version of WRF that includes fog deposition (fog-WRF) was tested in a mountain forest on Mt. Rokko in Japan. fog-WRF provided a distinctly better prediction of liquid water content of fog (LWC) than the original version of WRF. It also successfully simulated throughfall observations due to fog deposition inside the forest during the summer season that excluded the effect of forest edges. Using the linear relationship between fog deposition and altitude given by the fog-WRF calculations and the data from throughfall observations at a given altitude, the vertical distribution of fog deposition can be roughly estimated in mountain forests. A meteorological model that includes fog deposition will be useful in mapping fog deposition in mountain cloud forests.

  8. COMPASS: A Framework for Automated Performance Modeling and Prediction

    SciTech Connect

    Lee, Seyong; Meredith, Jeremy S; Vetter, Jeffrey S

    2015-01-01

    Flexible, accurate performance predictions offer numerous benefits such as gaining insight into and optimizing applications and architectures. However, the development and evaluation of such performance predictions has been a major research challenge, due to the architectural complexities. To address this challenge, we have designed and implemented a prototype system, named COMPASS, for automated performance model generation and prediction. COMPASS generates a structured performance model from the target application's source code using automated static analysis, and then, it evaluates this model using various performance prediction techniques. As we demonstrate on several applications, the results of these predictions can be used for a variety of purposes, such as design space exploration, identifying performance tradeoffs for applications, and understanding sensitivities of important parameters. COMPASS can generate these predictions across several types of applications from traditional, sequential CPU applications to GPU-based, heterogeneous, parallel applications. Our empirical evaluation demonstrates a maximum overhead of 4%, flexibility to generate models for 9 applications, speed, ease of creation, and very low relative errors across a diverse set of architectures.

  9. Predicted Residual Error Sum of Squares of Mixed Models: An Application for Genomic Prediction

    PubMed Central

    Xu, Shizhong

    2017-01-01

    Genomic prediction is a statistical method to predict phenotypes of polygenic traits using high-throughput genomic data. Most diseases and behaviors in humans and animals are polygenic traits. The majority of agronomic traits in crops are also polygenic. Accurate prediction of these traits can help medical professionals diagnose acute diseases and breeders to increase food products, and therefore significantly contribute to human health and global food security. The best linear unbiased prediction (BLUP) is an important tool to analyze high-throughput genomic data for prediction. However, to judge the efficacy of the BLUP model with a particular set of predictors for a given trait, one has to provide an unbiased mechanism to evaluate the predictability. Cross-validation (CV) is an essential tool to achieve this goal, where a sample is partitioned into K parts of roughly equal size, one part is predicted using parameters estimated from the remaining K – 1 parts, and eventually every part is predicted using a sample excluding that part. Such a CV is called the K-fold CV. Unfortunately, CV presents a substantial increase in computational burden. We developed an alternative method, the HAT method, to replace CV. The new method corrects the estimated residual errors from the whole sample analysis using the leverage values of a hat matrix of the random effects to achieve the predicted residual errors. Properties of the HAT method were investigated using seven agronomic and 1000 metabolomic traits of an inbred rice population. Results showed that the HAT method is a very good approximation of the CV method. The method was also applied to 10 traits in 1495 hybrid rice with 1.6 million SNPs, and to human height of 6161 subjects with roughly 0.5 million SNPs of the Framingham heart study data. Predictabilities of the HAT and CV methods were all similar. The HAT method allows us to easily evaluate the predictabilities of genomic prediction for large numbers of traits in

  10. Theory of bi-molecular association dynamics in 2D for accurate model and experimental parameterization of binding rates

    PubMed Central

    Yogurtcu, Osman N.; Johnson, Margaret E.

    2015-01-01

    The dynamics of association between diffusing and reacting molecular species are routinely quantified using simple rate-equation kinetics that assume both well-mixed concentrations of species and a single rate constant for parameterizing the binding rate. In two-dimensions (2D), however, even when systems are well-mixed, the assumption of a single characteristic rate constant for describing association is not generally accurate, due to the properties of diffusional searching in dimensions d ≤ 2. Establishing rigorous bounds for discriminating between 2D reactive systems that will be accurately described by rate equations with a single rate constant, and those that will not, is critical for both modeling and experimentally parameterizing binding reactions restricted to surfaces such as cellular membranes. We show here that in regimes of intrinsic reaction rate (ka) and diffusion (D) parameters ka/D > 0.05, a single rate constant cannot be fit to the dynamics of concentrations of associating species independently of the initial conditions. Instead, a more sophisticated multi-parametric description than rate-equations is necessary to robustly characterize bimolecular reactions from experiment. Our quantitative bounds derive from our new analysis of 2D rate-behavior predicted from Smoluchowski theory. Using a recently developed single particle reaction-diffusion algorithm we extend here to 2D, we are able to test and validate the predictions of Smoluchowski theory and several other theories of reversible reaction dynamics in 2D for the first time. Finally, our results also mean that simulations of reactive systems in 2D using rate equations must be undertaken with caution when reactions have ka/D > 0.05, regardless of the simulation volume. We introduce here a simple formula for an adaptive concentration dependent rate constant for these chemical kinetics simulations which improves on existing formulas to better capture non-equilibrium reaction dynamics from dilute

  11. Efficient and Accurate Explicit Integration Algorithms with Application to Viscoplastic Models

    NASA Technical Reports Server (NTRS)

    Arya, Vinod K.

    1994-01-01

    Several explicit integration algorithms with self-adative time integration strategies are developed and investigated for efficiency and accuracy. These algorithms involve the Runge-Kutta second order, the lower Runge-Kutta method of orders one and two, and the exponential integration method. The algorithms are applied to viscoplastic models put forth by Freed and Verrilli and Bodner and Partom for thermal/mechanical loadings (including tensile, relaxation, and cyclic loadings). The large amount of computations performed showed that, for comparable accuracy, the efficiency of an integration algorithm depends significantly on the type of application (loading). However, in general, for the aforementioned loadings and viscoplastic models, the exponential integration algorithm with the proposed self-adaptive time integration strategy worked more (or comparably) efficiently and accurately than the other integration algorithms. Using this strategy for integrating viscoplastic models may lead to considerable savings in computer time (better efficiency) without adversely affecting the accuracy of the results. This conclusion should encourage the utilization of viscoplastic models in the stress analysis and design of structural components.

  12. Accurate and fast simulation of channel noise in conductance-based model neurons by diffusion approximation.

    PubMed

    Linaro, Daniele; Storace, Marco; Giugliano, Michele

    2011-03-01

    Stochastic channel gating is the major source of intrinsic neuronal noise whose functional consequences at the microcircuit- and network-levels have been only partly explored. A systematic study of this channel noise in large ensembles of biophysically detailed model neurons calls for the availability of fast numerical methods. In fact, exact techniques employ the microscopic simulation of the random opening and closing of individual ion channels, usually based on Markov models, whose computational loads are prohibitive for next generation massive computer models of the brain. In this work, we operatively define a procedure for translating any Markov model describing voltage- or ligand-gated membrane ion-conductances into an effective stochastic version, whose computer simulation is efficient, without compromising accuracy. Our approximation is based on an improved Langevin-like approach, which employs stochastic differential equations and no Montecarlo methods. As opposed to an earlier proposal recently debated in the literature, our approximation reproduces accurately the statistical properties of the exact microscopic simulations, under a variety of conditions, from spontaneous to evoked response features. In addition, our method is not restricted to the Hodgkin-Huxley sodium and potassium currents and is general for a variety of voltage- and ligand-gated ion currents. As a by-product, the analysis of the properties emerging in exact Markov schemes by standard probability calculus enables us for the first time to analytically identify the sources of inaccuracy of the previous proposal, while providing solid ground for its modification and improvement we present here.

  13. Application of thin plate splines for accurate regional ionosphere modeling with multi-GNSS data

    NASA Astrophysics Data System (ADS)

    Krypiak-Gregorczyk, Anna; Wielgosz, Pawel; Borkowski, Andrzej

    2016-04-01

    GNSS-derived regional ionosphere models are widely used in both precise positioning, ionosphere and space weather studies. However, their accuracy is often not sufficient to support precise positioning, RTK in particular. In this paper, we presented new approach that uses solely carrier phase multi-GNSS observables and thin plate splines (TPS) for accurate ionospheric TEC modeling. TPS is a closed solution of a variational problem minimizing both the sum of squared second derivatives of a smoothing function and the deviation between data points and this function. This approach is used in UWM-rt1 regional ionosphere model developed at UWM in Olsztyn. The model allows for providing ionospheric TEC maps with high spatial and temporal resolutions - 0.2x0.2 degrees and 2.5 minutes, respectively. For TEC estimation, EPN and EUPOS reference station data is used. The maps are available with delay of 15-60 minutes. In this paper we compare the performance of UWM-rt1 model with IGS global and CODE regional ionosphere maps during ionospheric storm that took place on March 17th, 2015. During this storm, the TEC level over Europe doubled comparing to earlier quiet days. The performance of the UWM-rt1 model was validated by (a) comparison to reference double-differenced ionospheric corrections over selected baselines, and (b) analysis of post-fit residuals to calibrated carrier phase geometry-free observational arcs at selected test stations. The results show a very good performance of UWM-rt1 model. The obtained post-fit residuals in case of UWM maps are lower by one order of magnitude comparing to IGS maps. The accuracy of UWM-rt1 -derived TEC maps is estimated at 0.5 TECU. This may be directly translated to the user positioning domain.

  14. 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

  15. 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

  16. Simplified Analysis Model for Predicting Pyroshock Responses on Composite Panel

    NASA Astrophysics Data System (ADS)

    Iwasa, Takashi; Shi, Qinzhong

    A simplified analysis model based on the frequency response analysis and the wave propagation analysis was established for predicting Shock Response Spectrum (SRS) on the composite panel subjected to pyroshock loadings. The complex composite panel was modeled as an isotropic single layer panel defined in NASA Lewis Method. Through the conductance of an impact excitation test on a composite panel with no equipment mounted on, it was presented that the simplified analysis model could estimate the SRS as well as the acceleration peak values in both near and far field in an accurate way. In addition, through the simulation for actual pyroshock tests on an actual satellite system, the simplified analysis model was proved to be applicable in predicting the actual pyroshock responses, while bringing forth several technical issues to estimate the pyroshock test specifications in early design stages.

  17. Accurate force fields and methods for modelling organic molecular crystals at finite temperatures.

    PubMed

    Nyman, Jonas; Pundyke, Orla Sheehan; Day, Graeme M

    2016-06-21

    We present an assessment of the performance of several force fields for modelling intermolecular interactions in organic molecular crystals using the X23 benchmark set. The performance of the force fields is compared to several popular dispersion corrected density functional methods. In addition, we present our implementation of lattice vibrational free energy calculations in the quasi-harmonic approximation, using several methods to account for phonon dispersion. This allows us to also benchmark the force fields' reproduction of finite temperature crystal structures. The results demonstrate that anisotropic atom-atom multipole-based force fields can be as accurate as several popular DFT-D methods, but have errors 2-3 times larger than the current best DFT-D methods. The largest error in the examined force fields is a systematic underestimation of the (absolute) lattice energy.

  18. SMARTIES: Spheroids Modelled Accurately with a Robust T-matrix Implementation for Electromagnetic Scattering

    NASA Astrophysics Data System (ADS)

    Somerville, W. R. C.; Auguié, B.; Le Ru, E. C.

    2016-03-01

    SMARTIES calculates the optical properties of oblate and prolate spheroidal particles, with comparable capabilities and ease-of-use as Mie theory for spheres. This suite of MATLAB codes provides a fully documented implementation of an improved T-matrix algorithm for the theoretical modelling of electromagnetic scattering by particles of spheroidal shape. Included are scripts that cover a range of scattering problems relevant to nanophotonics and plasmonics, including calculation of far-field scattering and absorption cross-sections for fixed incidence orientation, orientation-averaged cross-sections and scattering matrix, surface-field calculations as well as near-fields, wavelength-dependent near-field and far-field properties, and access to lower-level functions implementing the T-matrix calculations, including the T-matrix elements which may be calculated more accurately than with competing codes.

  19. Prediction and assimilation of surf-zone processes using a Bayesian network: Part I: Forward models

    USGS Publications Warehouse

    Plant, Nathaniel G.; Holland, K. Todd

    2011-01-01

    Prediction of coastal processes, including waves, currents, and sediment transport, can be obtained from a variety of detailed geophysical-process models with many simulations showing significant skill. This capability supports a wide range of research and applied efforts that can benefit from accurate numerical predictions. However, the predictions are only as accurate as the data used to drive the models and, given the large temporal and spatial variability of the surf zone, inaccuracies in data are unavoidable such that useful predictions require corresponding estimates of uncertainty. We demonstrate how a Bayesian-network model can be used to provide accurate predictions of wave-height evolution in the surf zone given very sparse and/or inaccurate boundary-condition data. The approach is based on a formal treatment of a data-assimilation problem that takes advantage of significant reduction of the dimensionality of the model system. We demonstrate that predictions of a detailed geophysical model of the wave evolution are reproduced accurately using a Bayesian approach. In this surf-zone application, forward prediction skill was 83%, and uncertainties in the model inputs were accurately transferred to uncertainty in output variables. We also demonstrate that if modeling uncertainties were not conveyed to the Bayesian network (i.e., perfect data or model were assumed), then overly optimistic prediction uncertainties were computed. More consistent predictions and uncertainties were obtained by including model-parameter errors as a source of input uncertainty. Improved predictions (skill of 90%) were achieved because the Bayesian network simultaneously estimated optimal parameters while predicting wave heights.

  20. Transcription factor regulation can be accurately predicted from the presence of target gene signatures in microarray gene expression data

    PubMed Central

    Essaghir, Ahmed; Toffalini, Federica; Knoops, Laurent; Kallin, Anders; van Helden, Jacques; Demoulin, Jean-Baptiste

    2010-01-01

    Deciphering transcription factor networks from microarray data remains difficult. This study presents a simple method to infer the regulation of transcription factors from microarray data based on well-characterized target genes. We generated a catalog containing transcription factors associated with 2720 target genes and 6401 experimentally validated regulations. When it was available, a distinction between transcriptional activation and inhibition was included for each regulation. Next, we built a tool (www.tfacts.org) that compares submitted gene lists with target genes in the catalog to detect regulated transcription factors. TFactS was validated with published lists of regulated genes in various models and compared to tools based on in silico promoter analysis. We next analyzed the NCI60 cancer microarray data set and showed the regulation of SOX10, MITF and JUN in melanomas. We then performed microarray experiments comparing gene expression response of human fibroblasts stimulated by different growth factors. TFactS predicted the specific activation of Signal transducer and activator of transcription factors by PDGF-BB, which was confirmed experimentally. Our results show that the expression levels of transcription factor target genes constitute a robust signature for transcription factor regulation, and can be efficiently used for microarray data mining. PMID:20215436

  1. A Global Model for Bankruptcy Prediction

    PubMed Central

    Alaminos, David; del Castillo, Agustín; Fernández, Manuel Ángel

    2016-01-01

    The recent world financial crisis has increased the number of bankruptcies in numerous countries and has resulted in a new area of research which responds to the need to predict this phenomenon, not only at the level of individual countries, but also at a global level, offering explanations of the common characteristics shared by the affected companies. Nevertheless, few studies focus on the prediction of bankruptcies globally. In order to compensate for this lack of empirical literature, this study has used a methodological framework of logistic regression to construct predictive bankruptcy models for Asia, Europe and America, and other global models for the whole world. The objective is to construct a global model with a high capacity for predicting bankruptcy in any region of the world. The results obtained have allowed us to confirm the superiority of the global model in comparison to regional models over periods of up to three years prior to bankruptcy. PMID:27880810

  2. Predictive Models of Li-ion Battery Lifetime (Presentation)

    SciTech Connect

    Smith, K.; Wood, E.; Santhanagopalan, S.; Kim, G.; Shi, Y.; Pesaran, A.

    2014-09-01

    Predictive models of Li-ion battery reliability must consider a multiplicity of electrochemical, thermal and mechanical degradation modes experienced by batteries in application environments. Complicating matters, Li-ion batteries can experience several path dependent degradation trajectories dependent on storage and cycling history of the application environment. Rates of degradation are controlled by factors such as temperature history, electrochemical operating window, and charge/discharge rate. Lacking accurate models and tests, lifetime uncertainty must be absorbed by overdesign and warranty costs. Degradation models are needed that predict lifetime more accurately and with less test data. Models should also provide engineering feedback for next generation battery designs. This presentation reviews both multi-dimensional physical models and simpler, lumped surrogate models of battery electrochemical and mechanical degradation. Models are compared with cell- and pack-level aging data from commercial Li-ion chemistries. The analysis elucidates the relative importance of electrochemical and mechanical stress-induced degradation mechanisms in real-world operating environments. Opportunities for extending the lifetime of commercial battery systems are explored.

  3. Accurate Time-Dependent Traveling-Wave Tube Model Developed for Computational Bit-Error-Rate Testing

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    2001-01-01

    The phenomenal growth of the satellite communications industry has created a large demand for traveling-wave tubes (TWT's) operating with unprecedented specifications requiring the design and production of many novel devices in record time. To achieve this, the TWT industry heavily relies on computational modeling. However, the TWT industry's computational modeling capabilities need to be improved because there are often discrepancies between measured TWT data and that predicted by conventional two-dimensional helical TWT interaction codes. This limits the analysis and design of novel devices or TWT's with parameters differing from what is conventionally manufactured. In addition, the inaccuracy of current computational tools limits achievable TWT performance because optimized designs require highly accurate models. To address these concerns, a fully three-dimensional, time-dependent, helical TWT interaction model was developed using the electromagnetic particle-in-cell code MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm). The model includes a short section of helical slow-wave circuit with excitation fed by radiofrequency input/output couplers, and an electron beam contained by periodic permanent magnet focusing. A cutaway view of several turns of the three-dimensional helical slow-wave circuit with input/output couplers is shown. This has been shown to be more accurate than conventionally used two-dimensional models. The growth of the communications industry has also imposed a demand for increased data rates for the transmission of large volumes of data. To achieve increased data rates, complex modulation and multiple access techniques are employed requiring minimum distortion of the signal as it is passed through the TWT. Thus, intersymbol interference (ISI) becomes a major consideration, as well as suspected causes such as reflections within the TWT. To experimentally investigate effects of the physical TWT on ISI would be

  4. An accurate, fast and stable material model for shape memory alloys

    NASA Astrophysics Data System (ADS)

    Junker, Philipp

    2014-10-01

    Shape memory alloys possess several features that make them interesting for industrial applications. However, due to their complex and thermo-mechanically coupled behavior, direct use of shape memory alloys in engineering construction is problematic. There is thus a demand for tools to achieve realistic, predictive simulations that are numerically robust when computing complex, coupled load states, are fast enough to calculate geometries of industrial interest, and yield realistic and reliable results without the use of fitting curves. In this paper a new and numerically fast material model for shape memory alloys is presented. It is based solely on energetic quantities, which thus creates a quite universal approach. In the beginning, a short derivation is given before it is demonstrated how this model can be easily calibrated by means of tension tests. Then, several examples of engineering applications under mechanical and thermal loads are presented to demonstrate the numerical stability and high computation speed of the model.

  5. Development of a Fast and Accurate PCRTM Radiative Transfer Model in the Solar Spectral Region

    NASA Technical Reports Server (NTRS)

    Liu, Xu; Yang, Qiguang; Li, Hui; Jin, Zhonghai; Wu, Wan; Kizer, Susan; Zhou, Daniel K.; Yang, Ping

    2016-01-01

    A fast and accurate principal component-based radiative transfer model in the solar spectral region (PCRTMSOLAR) has been developed. The algorithm is capable of simulating reflected solar spectra in both clear sky and cloudy atmospheric conditions. Multiple scattering of the solar beam by the multilayer clouds and aerosols are calculated using a discrete ordinate radiative transfer scheme. The PCRTM-SOLAR model can be trained to simulate top-of-atmosphere radiance or reflectance spectra with spectral resolution ranging from 1 cm(exp -1) resolution to a few nanometers. Broadband radiances or reflectance can also be calculated if desired. The current version of the PCRTM-SOLAR covers a spectral range from 300 to 2500 nm. The model is valid for solar zenith angles ranging from 0 to 80 deg, the instrument view zenith angles ranging from 0 to 70 deg, and the relative azimuthal angles ranging from 0 to 360 deg. Depending on the number of spectral channels, the speed of the current version of PCRTM-SOLAR is a few hundred to over one thousand times faster than the medium speed correlated-k option MODTRAN5. The absolute RMS error in channel radiance is smaller than 10(exp -3) mW/cm)exp 2)/sr/cm(exp -1) and the relative error is typically less than 0.2%.

  6. Development of a fast and accurate PCRTM radiative transfer model in the solar spectral region.

    PubMed

    Liu, Xu; Yang, Qiguang; Li, Hui; Jin, Zhonghai; Wu, Wan; Kizer, Susan; Zhou, Daniel K; Yang, Ping

    2016-10-10

    A fast and accurate principal component-based radiative transfer model in the solar spectral region (PCRTM-SOLAR) has been developed. The algorithm is capable of simulating reflected solar spectra in both clear sky and cloudy atmospheric conditions. Multiple scattering of the solar beam by the multilayer clouds and aerosols are calculated using a discrete ordinate radiative transfer scheme. The PCRTM-SOLAR model can be trained to simulate top-of-atmosphere radiance or reflectance spectra with spectral resolution ranging from 1  cm-1 resolution to a few nanometers. Broadband radiances or reflectance can also be calculated if desired. The current version of the PCRTM-SOLAR covers a spectral range from 300 to 2500 nm. The model is valid for solar zenith angles ranging from 0 to 80 deg, the instrument view zenith angles ranging from 0 to 70 deg, and the relative azimuthal angles ranging from 0 to 360 deg. Depending on the number of spectral channels, the speed of the current version of PCRTM-SOLAR is a few hundred to over one thousand times faster than the medium speed correlated-k option MODTRAN5. The absolute RMS error in channel radiance is smaller than 10-3  mW/cm2/sr/cm-1 and the relative error is typically less than 0.2%.

  7. A murine model of neurofibromatosis type 2 that accurately phenocopies human schwannoma formation

    PubMed Central

    Gehlhausen, Jeffrey R.; Park, Su-Jung; Hickox, Ann E.; Shew, Matthew; Staser, Karl; Rhodes, Steven D.; Menon, Keshav; Lajiness, Jacquelyn D.; Mwanthi, Muithi; Yang, Xianlin; Yuan, Jin; Territo, Paul; Hutchins, Gary; Nalepa, Grzegorz; Yang, Feng-Chun; Conway, Simon J.; Heinz, Michael G.; Stemmer-Rachamimov, Anat; Yates, Charles W.; Wade Clapp, D.

    2015-01-01

    Neurofibromatosis type 2 (NF2) is an autosomal dominant genetic disorder resulting from germline mutations in the NF2 gene. Bilateral vestibular schwannomas, tumors on cranial nerve VIII, are pathognomonic for NF2 disease. Furthermore, schwannomas also commonly develop in other cranial nerves, dorsal root ganglia and peripheral nerves. These tumors are a major cause of morbidity and mortality, and medical therapies to treat them are limited. Animal models that accurately recapitulate the full anatomical spectrum of human NF2-related schwannomas, including the characteristic functional deficits in hearing and balance associated with cranial nerve VIII tumors, would allow systematic evaluation of experimental therapeutics prior to clinical use. Here, we present a genetically engineered NF2 mouse model generated through excision of the Nf2 gene driven by Cre expression under control of a tissue-restricted 3.9kbPeriostin promoter element. By 10 months of age, 100% of Postn-Cre; Nf2flox/flox mice develop spinal, peripheral and cranial nerve tumors histologically identical to human schwannomas. In addition, the development of cranial nerve VIII tumors correlates with functional impairments in hearing and balance, as measured by auditory brainstem response and vestibular testing. Overall, the Postn-Cre; Nf2flox/flox tumor model provides a novel tool for future mechanistic and therapeutic studies of NF2-associated schwannomas. PMID:25113746

  8. Breast Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing breast cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  9. Esophageal Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing esophageal cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  10. Colorectal Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing colorectal cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  11. Prostate Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing prostate cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  12. Pancreatic Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing pancreatic cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  13. Lung Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing lung cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  14. Testicular Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of testicular cervical cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  15. Ovarian Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing ovarian cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  16. Cervical Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing cervical cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  17. Bladder Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing bladder cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  18. Predictive Modeling in Adult Education

    ERIC Educational Resources Information Center

    Lindner, Charles L.

    2011-01-01

    The current economic crisis, a growing workforce, the increasing lifespan of workers, and demanding, complex jobs have made organizations highly selective in employee recruitment and retention. It is therefore important, to the adult educator, to develop models of learning that better prepare adult learners for the workplace. The purpose of…

  19. Liver Cancer Risk Prediction Models

    Cancer.gov

    Developing statistical models that estimate the probability of developing liver cancer over a defined period of time will help clinicians identify individuals at higher risk of specific cancers, allowing for earlier or more frequent screening and counseling of behavioral changes to decrease risk.

  20. Towards more accurate isoscapes encouraging results from wine, water and marijuana data/model and model/model comparisons.

    NASA Astrophysics Data System (ADS)

    West, J. B.; Ehleringer, J. R.; Cerling, T.

    2006-12-01

    Understanding how the biosphere responds to change it at the heart of biogeochemistry, ecology, and other Earth sciences. The dramatic increase in human population and technological capacity over the past 200 years or so has resulted in numerous, simultaneous changes to biosphere structure and function. This, then, has lead to increased urgency in the scientific community to try to understand how systems have already responded to these changes, and how they might do so in the future. Since all biospheric processes exhibit some patchiness or patterns over space, as well as time, we believe that understanding the dynamic interactions between natural systems and human technological manipulations can be improved if these systems are studied in an explicitly spatial context. We present here results of some of our efforts to model the spatial variation in the stable isotope ratios (δ2H and δ18O) of plants over large spatial extents, and how these spatial model predictions compare to spatially explicit data. Stable isotopes trace and record ecological processes and as such, if modeled correctly over Earth's surface allow us insights into changes in biosphere states and processes across spatial scales. The data-model comparisons show good agreement, in spite of the remaining uncertainties (e.g., plant source water isotopic composition). For example, inter-annual changes in climate are recorded in wine stable isotope ratios. Also, a much simpler model of leaf water enrichment driven with spatially continuous global rasters of precipitation and climate normals largely agrees with complex GCM modeling that includes leaf water δ18O. Our results suggest that modeling plant stable isotope ratios across large spatial extents may be done with reasonable accuracy, including over time. These spatial maps, or isoscapes, can now be utilized to help understand spatially distributed data, as well as to help guide future studies designed to understand ecological change across

  1. Fast and Accurate Radiative Transfer Calculations Using Principal Component Analysis for (Exo-)Planetary Retrieval Models

    NASA Astrophysics Data System (ADS)

    Kopparla, P.; Natraj, V.; Shia, R. L.; Spurr, R. J. D.; Crisp, D.; Yung, Y. L.

    2015-12-01

    Radiative transfer (RT) computations form the engine of atmospheric retrieval codes. However, full treatment of RT processes is computationally expensive, prompting usage of two-stream approximations in current exoplanetary atmospheric retrieval codes [Line et al., 2013]. Natraj et al. [2005, 2010] and Spurr and Natraj [2013] demonstrated the ability of a technique using principal component analysis (PCA) to speed up RT computations. In the PCA method for RT performance enhancement, empirical orthogonal functions are developed for binned sets of inherent optical properties that possess some redundancy; costly multiple-scattering RT calculations are only done for those few optical states corresponding to the most important principal components, and correction factors are applied to approximate radiation fields. Kopparla et al. [2015, in preparation] extended the PCA method to a broadband spectral region from the ultraviolet to the shortwave infrared (0.3-3 micron), accounting for major gas absorptions in this region. Here, we apply the PCA method to a some typical (exo-)planetary retrieval problems. Comparisons between the new model, called Universal Principal Component Analysis Radiative Transfer (UPCART) model, two-stream models and line-by-line RT models are performed, for spectral radiances, spectral fluxes and broadband fluxes. Each of these are calculated at the top of the atmosphere for several scenarios with varying aerosol types, extinction and scattering optical depth profiles, and stellar and viewing geometries. We demonstrate that very accurate radiance and flux estimates can be obtained, with better than 1% accuracy in all spectral regions and better than 0.1% in most cases, as compared to a numerically exact line-by-line RT model. The accuracy is enhanced when the results are convolved to typical instrument resolutions. The operational speed and accuracy of UPCART can be further improved by optimizing binning schemes and parallelizing the codes, work

  2. Posterior Predictive Model Checking in Bayesian Networks

    ERIC Educational Resources Information Center

    Crawford, Aaron

    2014-01-01

    This simulation study compared the utility of various discrepancy measures within a posterior predictive model checking (PPMC) framework for detecting different types of data-model misfit in multidimensional Bayesian network (BN) models. The investigated conditions were motivated by an applied research program utilizing an operational complex…

  3. Generation of Accurate Lateral Boundary Conditions for a Surface-Water Groundwater Interaction Model

    NASA Astrophysics Data System (ADS)

    Khambhammettu, P.; Tsou, M.; Panday, S. M.; Kool, J.; Wei, X.

    2010-12-01

    The 106 mile long Peace River in Florida flows south from Lakeland to Charlotte Harbor and has a drainage basin of approximately 2,350 square miles. A long-term decline in stream flows and groundwater potentiometric levels has been observed in the region. Long-term trends in rainfall, along with effects of land use changes on runoff, surface-water storage, recharge and evapotranspiration patterns, and increased groundwater and surface-water withdrawals have contributed to this decline. The South West Florida Water Management District (SWFWMD) has funded the development of the Peace River Integrated Model (PRIM) to assess the effects of land use, water use, and climatic changes on stream flows and to evaluate the effectiveness of various management alternatives for restoring stream flows. The PRIM was developed using MODHMS, a fully integrated surface-water groundwater flow and transport simulator developed by HydroGeoLogic, Inc. The development of the lateral boundary conditions (groundwater inflow and outflow) for the PRIM in both historical and predictive contexts is discussed in this presentation. Monthly-varying specified heads were used to define the lateral boundary conditions for the PRIM. These head values were derived from the coarser Southern District Groundwater Model (SDM). However, there were discrepancies between the simulated SDM heads and measured heads: the likely causes being spatial (use of a coarser grid) and temporal (monthly average pumping rates and recharge rates) approximations in the regional SDM. Finer re-calibration of the SDM was not feasible, therefore, an innovative approach was adopted to remove the discrepancies. In this approach, point discrepancies/residuals between the observed and simulated heads were kriged with an appropriate variogram to generate a residual surface. This surface was then added to the simulated head surface of the SDM to generate a corrected head surface. This approach preserves the trends associated with

  4. Predictive modelling of boiler fouling

    SciTech Connect

    Not Available

    1990-02-01

    The primary objective of this work is the development of a comprehensive numerical model describing the time evolution of fouling under realistic heat exchanger conditions. As fouling is a complex interaction of gas flow, mineral transport and adhesion mechanisms, understanding and subsequently improved controlling of fouling achieved via appropriate manipulation of the various coupled, nonlinear processes in a complex fluid mechanics environment will undoubtedly help reduce the substantial operating costs incurred by the utilities annually, as well as afford greater flexibility in coal selection and reduce the emission of various pollutants. In a more specialized context the numerical model to be developed as part of this activity will be used as a tool to address the interaction of the various mechanisms controlling deposit development in specific regimes or correlative relationships. These should prove of direct use to the coal burning industry.

  5. Predictive modelling of boiler fouling

    SciTech Connect

    Not Available

    1991-01-01

    The primary objective of this work is the development of a comprehensive numerical model describing the time evolution of fouling under realistic heat exchanger conditions. As fouling is a complex interaction of gas flow, mineral transport and adhesion mechanisms, understanding and subsequently improved controlling of fouling achieved via appropriate manipulation of the various coupled, nonlinear processes in a complex fluid mechanics environment will undoubtedly help reduce the substantial operating costs incurred by the utilities annually, as well as afford greater flexibility in coal selection and reduce the emission of various pollutants. In a more specialized context, the numerical model to be developed as part of this activity will be used as a tool to address the interaction of the various mechanisms controlling deposit development in specific regimes or correlative relationships. These should prove of direct use to the coal burning industry.

  6. Predictive Models and Computational Toxicology (II IBAMTOX)

    EPA Science Inventory

    EPA’s ‘virtual embryo’ project is building an integrative systems biology framework for predictive models of developmental toxicity. One schema involves a knowledge-driven adverse outcome pathway (AOP) framework utilizing information from public databases, standardized ontologies...

  7. A Predictive Model of Group Panic Behavior.

    ERIC Educational Resources Information Center

    Weinberg, Sanford B.

    1978-01-01

    Reports results of a study which tested the following model to predict group panic behavior: that panic reactions are characterized by the exercise of inappropriate leadership behaviors in situations of high stress. (PD)

  8. Irma multisensor predictive signature model

    NASA Astrophysics Data System (ADS)

    Watson, John S.; Flynn, David S.; Wellfare, Michael R.; Richards, Mike; Prestwood, Lee

    1995-06-01

    The Irma synthetic signature model was one of the first high resolution synthetic infrared (IR) target and background signature models to be developed for tactical air-to-surface weapon scenarios. Originally developed in 1980 by the Armament Directorate of the Air Force Wright Laboratory (WL/MN), the Irma model was used exclusively to generate IR scenes for smart weapons research and development. In 1988, a number of significant upgrades to Irma were initiated including the addition of a laser channel. This two channel version, Irma 3.0, was released to the user community in 1990. In 1992, an improved scene generator was incorporated into the Irma model which supported correlated frame-to-frame imagery. This and other improvements were released in Irma 2.2. Recently, Irma 3.2, a passive IR/millimeter wave (MMW) code, was completed. Currently, upgrades are underway to include an active MMW channel. Designated Irma 4.0, this code will serve as a cornerstone of sensor fusion research in the laboratory from 6.1 concept development to 6.3 technology demonstration programs for precision guided munitions. Several significant milestones have been reached in this development process and are demonstrated. The Irma 4.0 software design has been developed and interim results are available. Irma is being developed to facilitate multi-sensor smart weapons research and development. It is currently in distribution to over 80 agencies within the U.S. Air Force, U.S. Army, U.S. Navy, ARPA, NASA, Department of Transportation, academia, and industry.

  9. Sensitivity analysis of uncertainty in model prediction.

    PubMed

    Russi, Trent; Packard, Andrew; Feeley, Ryan; Frenklach, Michael

    2008-03-27

    Data Collaboration is a framework designed to make inferences from experimental observations in the context of an underlying model. In the prior studies, the methodology was applied to prediction on chemical kinetics models, consistency of a reaction system, and discrimination among competing reaction models. The present work advances Data Collaboration by developing sensitivity analysis of uncertainty in model prediction with respect to uncertainty in experimental observations and model parameters. Evaluation of sensitivity coefficients is performed alongside the solution of the general optimization ansatz of Data Collaboration. The obtained sensitivity coefficients allow one to determine which experiment/parameter uncertainty contributes the most to the uncertainty in model prediction, rank such effects, consider new or even hypothetical experiments to perform, and combine the uncertainty analysis with the cost of uncertainty reduction, thereby providing guidance in selecting an experimental/theoretical strategy for community action.

  10. Stabilizing l1-norm prediction models by supervised feature grouping.

    PubMed

    Kamkar, Iman; Gupta, Sunil Kumar; Phung, Dinh; Venkatesh, Svetha

    2016-02-01

    Emerging Electronic Medical Records (EMRs) have reformed the modern healthcare. These records have great potential to be used for building clinical prediction models. However, a problem in using them is their high dimensionality. Since a lot of information may not be relevant for prediction, the underlying complexity of the prediction models may not be high. A popular way to deal with this problem is to employ feature selection. Lasso and l1-norm based feature selection methods have shown promising results. But, in presence of correlated features, these methods select features that change considerably with small changes in data. This prevents clinicians to obtain a stable feature set, which is crucial for clinical decision making. Grouping correlated variables together can improve the stability of feature selection, however, such grouping is usually not known and needs to be estimated for optimal performance. Addressing this problem, we propose a new model that can simultaneously learn the grouping of correlated features and perform stable feature selection. We formulate the model as a constrained optimization problem and provide an efficient solution with guaranteed convergence. Our experiments with both synthetic and real-world datasets show that the proposed model is significantly more stable than Lasso and many existing state-of-the-art shrinkage and classification methods. We further show that in terms of prediction performance, the proposed method consistently outperforms Lasso and other baselines. Our model can be used for selecting stable risk factors for a variety of healthcare problems, so it can assist clinicians toward accurate decision making.

  11. Genetically informed ecological niche models improve climate change predictions.

    PubMed

    Ikeda, Dana H; Max, Tamara L; Allan, Gerard J; Lau, Matthew K; Shuster, Stephen M; Whitham, Thomas G

    2017-01-01

    We examined the hypothesis that ecological niche models (ENMs) more accurately predict species distributions when they incorporate information on population genetic structure, and concomitantly, local adaptation. Local adaptation is common in species that span a range of environmental gradients (e.g., soils and climate). Moreover, common garden studies have demonstrated a covariance between neutral markers and functional traits associated with a species' ability to adapt to environmental change. We therefore predicted that genetically distinct populations would respond differently to climate change, resulting in predicted distributions with little overlap. To test whether genetic information improves our ability to predict a species' niche space, we created genetically informed ecological niche models (gENMs) using Populus fremontii (Salicaceae), a widespread tree species in which prior common garden experiments demonstrate strong evidence for local adaptation. Four major findings emerged: (i) gENMs predicted population occurrences with up to 12-fold greater accuracy than models without genetic information; (ii) tests of niche similarity revealed that three ecotypes, identified on the basis of neutral genetic markers and locally adapted populations, are associated with differences in climate; (iii) our forecasts indicate that ongoing climate change will likely shift these ecotypes further apart in geographic space, resulting in greater niche divergence; (iv) ecotypes that currently exhibit the largest geographic distribution and niche breadth appear to be buffered the most from climate change. As diverse agents of selection shape genetic variability and structure within species, we argue that gENMs will lead to more accurate predictions of species distributions under climate change.

  12. 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.

  13. An adaptive multigrid model for hurricane track prediction

    NASA Technical Reports Server (NTRS)

    Fulton, Scott R.

    1993-01-01

    This paper describes a simple numerical model for hurricane track prediction which uses a multigrid method to adapt the model resolution as the vortex moves. The model is based on the modified barotropic vorticity equation, discretized in space by conservative finite differences and in time by a Runge-Kutta scheme. A multigrid method is used to solve an elliptic problem for the streamfunction at each time step. Nonuniform resolution is obtained by superimposing uniform grids of different spatial extent; these grids move with the vortex as it moves. Preliminary numerical results indicate that the local mesh refinement allows accurate prediction of the hurricane track with substantially less computer time than required on a single uniform grid.

  14. Irma multisensor predictive signature model

    NASA Astrophysics Data System (ADS)

    Watson, John S.; Wellfare, Michael R.; Chenault, David B.; Talele, Sunjay E.; Blume, Bradley T.; Richards, Mike; Prestwood, Lee

    1997-06-01

    Development of target acquisition and target recognition algorithms in highly cluttered backgrounds in a variety of battlefield conditions demands a flexible, high fidelity capability for synthetic image generation. Cost effective smart weapons research and testing also requires extensive scene generation capability. The Irma software package addresses this need through a first principles, phenomenology based scene generator that enhances research into new algorithms, novel sensors, and sensor fusion approaches. Irma was one of the first high resolution synthetic infrared target and background signature models developed for tactical air-to-surface weapon scenarios. Originally developed in 1980 by the Armament Directorate of the Air Force Wright Laboratory, the Irma model was used exclusively to generate IR scenes for smart weapons research and development. in 1987, Nichols Research Corporation took over the maintenance of Irma and has since added substantial capabilities. The development of Irma has culminated in a program that includes not only passive visible, IR, and millimeter wave (MMW) channels but also active MMW and ladar channels. Each of these channels is co-registered providing the capability to develop algorithms for multi-band sensor fusion concepts and associated algorithms. In this paper, the capabilities of the latest release of Irma, Irma 4.0, will be described. A brief description of the elements of the software that are common to all channels will be provided. Each channel will be described briefly including a summary of the phenomenological effects and the sensor effects modeled in the software. Examples of Irma multi- channel imagery will be presented.

  15. Multi-parameter prediction of drivers' lane-changing behaviour with neural network model.

    PubMed

    Peng, Jinshuan; Guo, Yingshi; Fu, Rui; Yuan, Wei; Wang, Chang

    2015-09-01

    Accurate prediction of driving behaviour is essential for an active safety system to ensure driver safety. A model for predicting lane-changing behaviour is developed from the results of naturalistic on-road experiment for use in a lane-changing assistance system. Lane changing intent time window is determined via visual characteristics extraction of rearview mirrors. A prediction index system for left lane changes was constructed by considering drivers' visual search behaviours, vehicle operation behaviours, vehicle motion states, and driving conditions. A back-propagation neural network model was developed to predict lane-changing behaviour. The lane-change-intent time window is approximately 5 s long, depending on the subjects. The proposed model can accurately predict drivers' lane changing behaviour for at least 1.5 s in advance. The accuracy and time series characteristics of the model are superior to the use of turn signals in predicting lane-changing behaviour.

  16. New possibilities of accurate particle characterisation by applying direct boundary models to analytical centrifugation.

    PubMed

    Walter, Johannes; Thajudeen, Thaseem; Süss, Sebastian; Segets, Doris; Peukert, Wolfgang

    2015-04-21

    Analytical centrifugation (AC) is a powerful technique for the characterisation of nanoparticles in colloidal systems. As a direct and absolute technique it requires no calibration or measurements of standards. Moreover, it offers simple experimental design and handling, high sample throughput as well as moderate investment costs. However, the full potential of AC for nanoparticle size analysis requires the development of powerful data analysis techniques. In this study we show how the application of direct boundary models to AC data opens up new possibilities in particle characterisation. An accurate analysis method, successfully applied to sedimentation data obtained by analytical ultracentrifugation (AUC) in the past, was used for the first time in analysing AC data. Unlike traditional data evaluation routines for AC using a designated number of radial positions or scans, direct boundary models consider the complete sedimentation boundary, which results in significantly better statistics. We demonstrate that meniscus fitting, as well as the correction of radius and time invariant noise significantly improves the signal-to-noise ratio and prevents the occurrence of false positives due to optical artefacts. Moreover, hydrodynamic non-ideality can be assessed by the residuals obtained from the analysis. The sedimentation coefficient distributions obtained by AC are in excellent agreement with the results from AUC. Brownian dynamics simulations were used to generate numerical sedimentation data to study the influence of diffusion on the obtained distributions. Our approach is further validated using polystyrene and silica nanoparticles. In particular, we demonstrate the strength of AC for analysing multimodal distributions by means of gold nanoparticles.

  17. Accurate modeling of cache replacement policies in a Data-Grid.

    SciTech Connect

    Otoo, Ekow J.; Shoshani, Arie

    2003-01-23

    Caching techniques have been used to improve the performance gap of storage hierarchies in computing systems. In data intensive applications that access large data files over wide area network environment, such as a data grid,caching mechanism can significantly improve the data access performance under appropriate workloads. In a data grid, it is envisioned that local disk storage resources retain or cache the data files being used by local application. Under a workload of shared access and high locality of reference, the performance of the caching techniques depends heavily on the replacement policies being used. A replacement policy effectively determines which set of objects must be evicted when space is needed. Unlike cache replacement policies in virtual memory paging or database buffering, developing an optimal replacement policy for data grids is complicated by the fact that the file objects being cached have varying sizes and varying transfer and processing costs that vary with time. We present an accurate model for evaluating various replacement policies and propose a new replacement algorithm referred to as ''Least Cost Beneficial based on K backward references (LCB-K).'' Using this modeling technique, we compare LCB-K with various replacement policies such as Least Frequently Used (LFU), Least Recently Used (LRU), Greedy DualSize (GDS), etc., using synthetic and actual workload of accesses to and from tertiary storage systems. The results obtained show that (LCB-K) and (GDS) are the most cost effective cache replacement policies for storage resource management in data grids.

  18. Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy.

    PubMed

    Sengupta, Arkajyoti; Ramabhadran, Raghunath O; Raghavachari, Krishnan

    2014-08-14

    In this study we have used the connectivity-based hierarchy (CBH) method to derive accurate heats of formation of a range of biomolecules, 18 amino acids and 10 barbituric acid/uracil derivatives. The hierarchy is based on the connectivity of the different atoms in a large molecule. It results in error-cancellation reaction schemes that are automated, general, and can be readily used for a broad range of organic molecules and biomolecules. Herein, we first locate stable conformational and tautomeric forms of these biomolecules using an accurate level of theory (viz. CCSD(T)/6-311++G(3df,2p)). Subsequently, the heats of formation of the amino acids are evaluated using the CBH-1 and CBH-2 schemes and routinely employed density functionals or wave function-based methods. The calculated heats of formation obtained herein using modest levels of theory and are in very good agreement with those obtained using more expensive W1-F12 and W2-F12 methods on amino acids and G3 results on barbituric acid derivatives. Overall, the present study (a) highlights the small effect of including multiple conformers in determining the heats of formation of biomolecules and (b) in concurrence with previous CBH studies, proves that use of the more effective error-cancelling isoatomic scheme (CBH-2) results in more accurate heats of formation with modestly sized basis sets along with common density functionals or wave function-based methods.

  19. Model predictive control: A new approach

    NASA Astrophysics Data System (ADS)

    Nagy, Endre

    2017-01-01

    New methods are proposed in this paper for solution of the model predictive control problem. Nonlinear state space design techniques are also treated. For nonlinear state prediction (state evolution computation) a new predictor given with an operator is introduced and tested. Settling the model predictive control problem may be obtained through application of the principle "direct stochastic optimum tracking" with a simple algorithm, which can be derived from a previously developed optimization procedure. The final result is obtained through iterations. Two examples show the applicability and advantages of the method.

  20. Survival Regression Modeling Strategies in CVD Prediction

    PubMed Central

    Barkhordari, Mahnaz; Padyab, Mojgan; Sardarinia, Mahsa; Hadaegh, Farzad; Azizi, Fereidoun; Bozorgmanesh, Mohammadreza

    2016-01-01

    Background A fundamental part of prevention is prediction. Potential predictors are the sine qua non of prediction models. However, whether incorporating novel predictors to prediction models could be directly translated to added predictive value remains an area of dispute. The difference between the predictive power of a predictive model with (enhanced model) and without (baseline model) a certain predictor is generally regarded as an indicator of the predictive value added by that predictor. Indices such as discrimination and calibration have long been used in this regard. Recently, the use of added predictive value has been suggested while comparing the predictive performances of the predictive models with and without novel biomarkers. Objectives User-friendly statistical software capable of implementing novel statistical procedures is conspicuously lacking. This shortcoming has restricted implementation of such novel model assessment methods. We aimed to construct Stata commands to help researchers obtain the aforementioned statistical indices. Materials and Methods We have written Stata commands that are intended to help researchers obtain the following. 1, Nam-D’Agostino X2 goodness of fit test; 2, Cut point-free and cut point-based net reclassification improvement index (NRI), relative absolute integrated discriminatory improvement index (IDI), and survival-based regression analyses. We applied the commands to real data on women participating in the Tehran lipid and glucose study (TLGS) to examine if information relating to a family history of premature cardiovascular disease (CVD), waist circumference, and fasting plasma glucose can improve predictive performance of Framingham’s general CVD risk algorithm. Results The command is adpredsurv for survival models. Conclusions Herein we have described the Stata package “adpredsurv” for calculation of the Nam-D’Agostino X2 goodness of fit test as well as cut point-free and cut point-based NRI, relative

  1. An accurate two-phase approximate solution to the acute viral infection model

    SciTech Connect

    Perelson, Alan S

    2009-01-01

    During an acute viral infection, virus levels rise, reach a peak and then decline. Data and numerical solutions suggest the growth and decay phases are linear on a log scale. While viral dynamic models are typically nonlinear with analytical solutions difficult to obtain, the exponential nature of the solutions suggests approximations can be found. We derive a two-phase approximate solution to the target cell limited influenza model and illustrate the accuracy using data and previously established parameter values of six patients infected with influenza A. For one patient, the subsequent fall in virus concentration was not consistent with our predictions during the decay phase and an alternate approximation is derived. We find expressions for the rate and length of initial viral growth in terms of the parameters, the extent each parameter is involved in viral peaks, and the single parameter responsible for virus decay. We discuss applications of this analysis in antiviral treatments and investigating host and virus heterogeneities.

  2. Econometric models for predicting confusion crop ratios

    NASA Technical Reports Server (NTRS)

    Umberger, D. E.; Proctor, M. H.; Clark, J. E.; Eisgruber, L. M.; Braschler, C. B. (Principal Investigator)

    1979-01-01

    Results for both the United States and Canada show that econometric models can provide estimates of confusion crop ratios that are more accurate than historical ratios. Whether these models can support the LACIE 90/90 accuracy criterion is uncertain. In the United States, experimenting with additional