An Improved Ensemble of Random Vector Functional Link Networks Based on Particle Swarm Optimization with Double Optimization Strategy

PubMed Central

Ling, Qing-Hua; Song, Yu-Qing; Han, Fei; Yang, Dan; Huang, De-Shuang

2016-01-01

For ensemble learning, how to select and combine the candidate classifiers are two key issues which influence the performance of the ensemble system dramatically. Random vector functional link networks (RVFL) without direct input-to-output links is one of suitable base-classifiers for ensemble systems because of its fast learning speed, simple structure and good generalization performance. In this paper, to obtain a more compact ensemble system with improved convergence performance, an improved ensemble of RVFL based on attractive and repulsive particle swarm optimization (ARPSO) with double optimization strategy is proposed. In the proposed method, ARPSO is applied to select and combine the candidate RVFL. As for using ARPSO to select the optimal base RVFL, ARPSO considers both the convergence accuracy on the validation data and the diversity of the candidate ensemble system to build the RVFL ensembles. In the process of combining RVFL, the ensemble weights corresponding to the base RVFL are initialized by the minimum norm least-square method and then further optimized by ARPSO. Finally, a few redundant RVFL is pruned, and thus the more compact ensemble of RVFL is obtained. Moreover, in this paper, theoretical analysis and justification on how to prune the base classifiers on classification problem is presented, and a simple and practically feasible strategy for pruning redundant base classifiers on both classification and regression problems is proposed. Since the double optimization is performed on the basis of the single optimization, the ensemble of RVFL built by the proposed method outperforms that built by some single optimization methods. Experiment results on function approximation and classification problems verify that the proposed method could improve its convergence accuracy as well as reduce the complexity of the ensemble system. PMID:27835638

An Improved Ensemble of Random Vector Functional Link Networks Based on Particle Swarm Optimization with Double Optimization Strategy.

PubMed

Ling, Qing-Hua; Song, Yu-Qing; Han, Fei; Yang, Dan; Huang, De-Shuang

2016-01-01

For ensemble learning, how to select and combine the candidate classifiers are two key issues which influence the performance of the ensemble system dramatically. Random vector functional link networks (RVFL) without direct input-to-output links is one of suitable base-classifiers for ensemble systems because of its fast learning speed, simple structure and good generalization performance. In this paper, to obtain a more compact ensemble system with improved convergence performance, an improved ensemble of RVFL based on attractive and repulsive particle swarm optimization (ARPSO) with double optimization strategy is proposed. In the proposed method, ARPSO is applied to select and combine the candidate RVFL. As for using ARPSO to select the optimal base RVFL, ARPSO considers both the convergence accuracy on the validation data and the diversity of the candidate ensemble system to build the RVFL ensembles. In the process of combining RVFL, the ensemble weights corresponding to the base RVFL are initialized by the minimum norm least-square method and then further optimized by ARPSO. Finally, a few redundant RVFL is pruned, and thus the more compact ensemble of RVFL is obtained. Moreover, in this paper, theoretical analysis and justification on how to prune the base classifiers on classification problem is presented, and a simple and practically feasible strategy for pruning redundant base classifiers on both classification and regression problems is proposed. Since the double optimization is performed on the basis of the single optimization, the ensemble of RVFL built by the proposed method outperforms that built by some single optimization methods. Experiment results on function approximation and classification problems verify that the proposed method could improve its convergence accuracy as well as reduce the complexity of the ensemble system.

Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles

PubMed Central

2016-01-01

Ensemble docking can be a successful virtual screening technique that addresses the innate conformational heterogeneity of macromolecular drug targets. Yet, lacking a method to identify a subset of conformational states that effectively segregates active and inactive small molecules, ensemble docking may result in the recommendation of a large number of false positives. Here, three knowledge-based methods that construct structural ensembles for virtual screening are presented. Each method selects ensembles by optimizing an objective function calculated using the receiver operating characteristic (ROC) curve: either the area under the ROC curve (AUC) or a ROC enrichment factor (EF). As the number of receptor conformations, N, becomes large, the methods differ in their asymptotic scaling. Given a set of small molecules with known activities and a collection of target conformations, the most resource intense method is guaranteed to find the optimal ensemble but scales as O(2N). A recursive approximation to the optimal solution scales as O(N2), and a more severe approximation leads to a faster method that scales linearly, O(N). The techniques are generally applicable to any system, and we demonstrate their effectiveness on the androgen nuclear hormone receptor (AR), cyclin-dependent kinase 2 (CDK2), and the peroxisome proliferator-activated receptor δ (PPAR-δ) drug targets. Conformations that consisted of a crystal structure and molecular dynamics simulation cluster centroids were used to form AR and CDK2 ensembles. Multiple available crystal structures were used to form PPAR-δ ensembles. For each target, we show that the three methods perform similarly to one another on both the training and test sets. PMID:27097522

Heterogeneous Ensemble Combination Search Using Genetic Algorithm for Class Imbalanced Data Classification

PubMed Central

Haque, Mohammad Nazmul; Noman, Nasimul; Berretta, Regina; Moscato, Pablo

2016-01-01

Classification of datasets with imbalanced sample distributions has always been a challenge. In general, a popular approach for enhancing classification performance is the construction of an ensemble of classifiers. However, the performance of an ensemble is dependent on the choice of constituent base classifiers. Therefore, we propose a genetic algorithm-based search method for finding the optimum combination from a pool of base classifiers to form a heterogeneous ensemble. The algorithm, called GA-EoC, utilises 10 fold-cross validation on training data for evaluating the quality of each candidate ensembles. In order to combine the base classifiers decision into ensemble’s output, we used the simple and widely used majority voting approach. The proposed algorithm, along with the random sub-sampling approach to balance the class distribution, has been used for classifying class-imbalanced datasets. Additionally, if a feature set was not available, we used the (α, β) − k Feature Set method to select a better subset of features for classification. We have tested GA-EoC with three benchmarking datasets from the UCI-Machine Learning repository, one Alzheimer’s disease dataset and a subset of the PubFig database of Columbia University. In general, the performance of the proposed method on the chosen datasets is robust and better than that of the constituent base classifiers and many other well-known ensembles. Based on our empirical study we claim that a genetic algorithm is a superior and reliable approach to heterogeneous ensemble construction and we expect that the proposed GA-EoC would perform consistently in other cases. PMID:26764911

Enhanced conformational sampling to visualize a free-energy landscape of protein complex formation.

PubMed

Iida, Shinji; Nakamura, Haruki; Higo, Junichi

2016-06-15

We introduce various, recently developed, generalized ensemble methods, which are useful to sample various molecular configurations emerging in the process of protein-protein or protein-ligand binding. The methods introduced here are those that have been or will be applied to biomolecular binding, where the biomolecules are treated as flexible molecules expressed by an all-atom model in an explicit solvent. Sampling produces an ensemble of conformations (snapshots) that are thermodynamically probable at room temperature. Then, projection of those conformations to an abstract low-dimensional space generates a free-energy landscape. As an example, we show a landscape of homo-dimer formation of an endothelin-1-like molecule computed using a generalized ensemble method. The lowest free-energy cluster at room temperature coincided precisely with the experimentally determined complex structure. Two minor clusters were also found in the landscape, which were largely different from the native complex form. Although those clusters were isolated at room temperature, with rising temperature a pathway emerged linking the lowest and second-lowest free-energy clusters, and a further temperature increment connected all the clusters. This exemplifies that the generalized ensemble method is a powerful tool for computing the free-energy landscape, by which one can discuss the thermodynamic stability of clusters and the temperature dependence of the cluster networks. © 2016 The Author(s).

Comparison of projection skills of deterministic ensemble methods using pseudo-simulation data generated from multivariate Gaussian distribution

NASA Astrophysics Data System (ADS)

Oh, Seok-Geun; Suh, Myoung-Seok

2017-07-01

The projection skills of five ensemble methods were analyzed according to simulation skills, training period, and ensemble members, using 198 sets of pseudo-simulation data (PSD) produced by random number generation assuming the simulated temperature of regional climate models. The PSD sets were classified into 18 categories according to the relative magnitude of bias, variance ratio, and correlation coefficient, where each category had 11 sets (including 1 truth set) with 50 samples. The ensemble methods used were as follows: equal weighted averaging without bias correction (EWA_NBC), EWA with bias correction (EWA_WBC), weighted ensemble averaging based on root mean square errors and correlation (WEA_RAC), WEA based on the Taylor score (WEA_Tay), and multivariate linear regression (Mul_Reg). The projection skills of the ensemble methods improved generally as compared with the best member for each category. However, their projection skills are significantly affected by the simulation skills of the ensemble member. The weighted ensemble methods showed better projection skills than non-weighted methods, in particular, for the PSD categories having systematic biases and various correlation coefficients. The EWA_NBC showed considerably lower projection skills than the other methods, in particular, for the PSD categories with systematic biases. Although Mul_Reg showed relatively good skills, it showed strong sensitivity to the PSD categories, training periods, and number of members. On the other hand, the WEA_Tay and WEA_RAC showed relatively superior skills in both the accuracy and reliability for all the sensitivity experiments. This indicates that WEA_Tay and WEA_RAC are applicable even for simulation data with systematic biases, a short training period, and a small number of ensemble members.

Generalized canonical ensembles and ensemble equivalence

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

Costeniuc, M.; Ellis, R.S.; Turkington, B.

2006-02-15

This paper is a companion piece to our previous work [J. Stat. Phys. 119, 1283 (2005)], which introduced a generalized canonical ensemble obtained by multiplying the usual Boltzmann weight factor e{sup -{beta}}{sup H} of the canonical ensemble with an exponential factor involving a continuous function g of the Hamiltonian H. We provide here a simplified introduction to our previous work, focusing now on a number of physical rather than mathematical aspects of the generalized canonical ensemble. The main result discussed is that, for suitable choices of g, the generalized canonical ensemble reproduces, in the thermodynamic limit, all the microcanonical equilibriummore » properties of the many-body system represented by H even if this system has a nonconcave microcanonical entropy function. This is something that in general the standard (g=0) canonical ensemble cannot achieve. Thus a virtue of the generalized canonical ensemble is that it can often be made equivalent to the microcanonical ensemble in cases in which the canonical ensemble cannot. The case of quadratic g functions is discussed in detail; it leads to the so-called Gaussian ensemble.« less

Pairwise Classifier Ensemble with Adaptive Sub-Classifiers for fMRI Pattern Analysis.

PubMed

Kim, Eunwoo; Park, HyunWook

2017-02-01

The multi-voxel pattern analysis technique is applied to fMRI data for classification of high-level brain functions using pattern information distributed over multiple voxels. In this paper, we propose a classifier ensemble for multiclass classification in fMRI analysis, exploiting the fact that specific neighboring voxels can contain spatial pattern information. The proposed method converts the multiclass classification to a pairwise classifier ensemble, and each pairwise classifier consists of multiple sub-classifiers using an adaptive feature set for each class-pair. Simulated and real fMRI data were used to verify the proposed method. Intra- and inter-subject analyses were performed to compare the proposed method with several well-known classifiers, including single and ensemble classifiers. The comparison results showed that the proposed method can be generally applied to multiclass classification in both simulations and real fMRI analyses.

New approach to information fusion for Lipschitz classifiers ensembles: Application in multi-channel C-OTDR-monitoring systems

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

Timofeev, Andrey V.; Egorov, Dmitry V.

This paper presents new results concerning selection of an optimal information fusion formula for an ensemble of Lipschitz classifiers. The goal of information fusion is to create an integral classificatory which could provide better generalization ability of the ensemble while achieving a practically acceptable level of effectiveness. The problem of information fusion is very relevant for data processing in multi-channel C-OTDR-monitoring systems. In this case we have to effectively classify targeted events which appear in the vicinity of the monitored object. Solution of this problem is based on usage of an ensemble of Lipschitz classifiers each of which corresponds tomore » a respective channel. We suggest a brand new method for information fusion in case of ensemble of Lipschitz classifiers. This method is called “The Weighing of Inversely as Lipschitz Constants” (WILC). Results of WILC-method practical usage in multichannel C-OTDR monitoring systems are presented.« less

Post-processing method for wind speed ensemble forecast using wind speed and direction

NASA Astrophysics Data System (ADS)

Sofie Eide, Siri; Bjørnar Bremnes, John; Steinsland, Ingelin

2017-04-01

Statistical methods are widely applied to enhance the quality of both deterministic and ensemble NWP forecasts. In many situations, like wind speed forecasting, most of the predictive information is contained in one variable in the NWP models. However, in statistical calibration of deterministic forecasts it is often seen that including more variables can further improve forecast skill. For ensembles this is rarely taken advantage of, mainly due to that it is generally not straightforward how to include multiple variables. In this study, it is demonstrated how multiple variables can be included in Bayesian model averaging (BMA) by using a flexible regression method for estimating the conditional means. The method is applied to wind speed forecasting at 204 Norwegian stations based on wind speed and direction forecasts from the ECMWF ensemble system. At about 85 % of the sites the ensemble forecasts were improved in terms of CRPS by adding wind direction as predictor compared to only using wind speed. On average the improvements were about 5 %, but mainly for moderate to strong wind situations. For weak wind speeds adding wind direction had more or less neutral impact.

Decimated Input Ensembles for Improved Generalization

NASA Technical Reports Server (NTRS)

Tumer, Kagan; Oza, Nikunj C.; Norvig, Peter (Technical Monitor)

1999-01-01

Recently, many researchers have demonstrated that using classifier ensembles (e.g., averaging the outputs of multiple classifiers before reaching a classification decision) leads to improved performance for many difficult generalization problems. However, in many domains there are serious impediments to such "turnkey" classification accuracy improvements. Most notable among these is the deleterious effect of highly correlated classifiers on the ensemble performance. One particular solution to this problem is generating "new" training sets by sampling the original one. However, with finite number of patterns, this causes a reduction in the training patterns each classifier sees, often resulting in considerably worsened generalization performance (particularly for high dimensional data domains) for each individual classifier. Generally, this drop in the accuracy of the individual classifier performance more than offsets any potential gains due to combining, unless diversity among classifiers is actively promoted. In this work, we introduce a method that: (1) reduces the correlation among the classifiers; (2) reduces the dimensionality of the data, thus lessening the impact of the 'curse of dimensionality'; and (3) improves the classification performance of the ensemble.

Impacts of calibration strategies and ensemble methods on ensemble flood forecasting over Lanjiang basin, Southeast China

NASA Astrophysics Data System (ADS)

Liu, Li; Xu, Yue-Ping

2017-04-01

Ensemble flood forecasting driven by numerical weather prediction products is becoming more commonly used in operational flood forecasting applications.In this study, a hydrological ensemble flood forecasting system based on Variable Infiltration Capacity (VIC) model and quantitative precipitation forecasts from TIGGE dataset is constructed for Lanjiang Basin, Southeast China. The impacts of calibration strategies and ensemble methods on the performance of the system are then evaluated.The hydrological model is optimized by parallel programmed ɛ-NSGAII multi-objective algorithm and two respectively parameterized models are determined to simulate daily flows and peak flows coupled with a modular approach.The results indicatethat the ɛ-NSGAII algorithm permits more efficient optimization and rational determination on parameter setting.It is demonstrated that the multimodel ensemble streamflow mean have better skills than the best singlemodel ensemble mean (ECMWF) and the multimodel ensembles weighted on members and skill scores outperform other multimodel ensembles. For typical flood event, it is proved that the flood can be predicted 3-4 days in advance, but the flows in rising limb can be captured with only 1-2 days ahead due to the flash feature. With respect to peak flows selected by Peaks Over Threshold approach, the ensemble means from either singlemodel or multimodels are generally underestimated as the extreme values are smoothed out by ensemble process.

Generalized ensemble theory with non-extensive statistics

NASA Astrophysics Data System (ADS)

Shen, Ke-Ming; Zhang, Ben-Wei; Wang, En-Ke

2017-12-01

The non-extensive canonical ensemble theory is reconsidered with the method of Lagrange multipliers by maximizing Tsallis entropy, with the constraint that the normalized term of Tsallis' q -average of physical quantities, the sum ∑ pjq, is independent of the probability pi for Tsallis parameter q. The self-referential problem in the deduced probability and thermal quantities in non-extensive statistics is thus avoided, and thermodynamical relationships are obtained in a consistent and natural way. We also extend the study to the non-extensive grand canonical ensemble theory and obtain the q-deformed Bose-Einstein distribution as well as the q-deformed Fermi-Dirac distribution. The theory is further applied to the generalized Planck law to demonstrate the distinct behaviors of the various generalized q-distribution functions discussed in literature.

Mathematical foundations of hybrid data assimilation from a synchronization perspective

NASA Astrophysics Data System (ADS)

Penny, Stephen G.

2017-12-01

The state-of-the-art data assimilation methods used today in operational weather prediction centers around the world can be classified as generalized one-way coupled impulsive synchronization. This classification permits the investigation of hybrid data assimilation methods, which combine dynamic error estimates of the system state with long time-averaged (climatological) error estimates, from a synchronization perspective. Illustrative results show how dynamically informed formulations of the coupling matrix (via an Ensemble Kalman Filter, EnKF) can lead to synchronization when observing networks are sparse and how hybrid methods can lead to synchronization when those dynamic formulations are inadequate (due to small ensemble sizes). A large-scale application with a global ocean general circulation model is also presented. Results indicate that the hybrid methods also have useful applications in generalized synchronization, in particular, for correcting systematic model errors.

Mathematical foundations of hybrid data assimilation from a synchronization perspective.

PubMed

Penny, Stephen G

2017-12-01

The state-of-the-art data assimilation methods used today in operational weather prediction centers around the world can be classified as generalized one-way coupled impulsive synchronization. This classification permits the investigation of hybrid data assimilation methods, which combine dynamic error estimates of the system state with long time-averaged (climatological) error estimates, from a synchronization perspective. Illustrative results show how dynamically informed formulations of the coupling matrix (via an Ensemble Kalman Filter, EnKF) can lead to synchronization when observing networks are sparse and how hybrid methods can lead to synchronization when those dynamic formulations are inadequate (due to small ensemble sizes). A large-scale application with a global ocean general circulation model is also presented. Results indicate that the hybrid methods also have useful applications in generalized synchronization, in particular, for correcting systematic model errors.

Evaluation of medium-range ensemble flood forecasting based on calibration strategies and ensemble methods in Lanjiang Basin, Southeast China

NASA Astrophysics Data System (ADS)

Liu, Li; Gao, Chao; Xuan, Weidong; Xu, Yue-Ping

2017-11-01

Ensemble flood forecasts by hydrological models using numerical weather prediction products as forcing data are becoming more commonly used in operational flood forecasting applications. In this study, a hydrological ensemble flood forecasting system comprised of an automatically calibrated Variable Infiltration Capacity model and quantitative precipitation forecasts from TIGGE dataset is constructed for Lanjiang Basin, Southeast China. The impacts of calibration strategies and ensemble methods on the performance of the system are then evaluated. The hydrological model is optimized by the parallel programmed ε-NSGA II multi-objective algorithm. According to the solutions by ε-NSGA II, two differently parameterized models are determined to simulate daily flows and peak flows at each of the three hydrological stations. Then a simple yet effective modular approach is proposed to combine these daily and peak flows at the same station into one composite series. Five ensemble methods and various evaluation metrics are adopted. The results show that ε-NSGA II can provide an objective determination on parameter estimation, and the parallel program permits a more efficient simulation. It is also demonstrated that the forecasts from ECMWF have more favorable skill scores than other Ensemble Prediction Systems. The multimodel ensembles have advantages over all the single model ensembles and the multimodel methods weighted on members and skill scores outperform other methods. Furthermore, the overall performance at three stations can be satisfactory up to ten days, however the hydrological errors can degrade the skill score by approximately 2 days, and the influence persists until a lead time of 10 days with a weakening trend. With respect to peak flows selected by the Peaks Over Threshold approach, the ensemble means from single models or multimodels are generally underestimated, indicating that the ensemble mean can bring overall improvement in forecasting of flows. For peak values taking flood forecasts from each individual member into account is more appropriate.

Reliable probabilities through statistical post-processing of ensemble predictions

NASA Astrophysics Data System (ADS)

Van Schaeybroeck, Bert; Vannitsem, Stéphane

2013-04-01

We develop post-processing or calibration approaches based on linear regression that make ensemble forecasts more reliable. We enforce climatological reliability in the sense that the total variability of the prediction is equal to the variability of the observations. Second, we impose ensemble reliability such that the spread around the ensemble mean of the observation coincides with the one of the ensemble members. In general the attractors of the model and reality are inhomogeneous. Therefore ensemble spread displays a variability not taken into account in standard post-processing methods. We overcome this by weighting the ensemble by a variable error. The approaches are tested in the context of the Lorenz 96 model (Lorenz 1996). The forecasts become more reliable at short lead times as reflected by a flatter rank histogram. Our best method turns out to be superior to well-established methods like EVMOS (Van Schaeybroeck and Vannitsem, 2011) and Nonhomogeneous Gaussian Regression (Gneiting et al., 2005). References [1] Gneiting, T., Raftery, A. E., Westveld, A., Goldman, T., 2005: Calibrated probabilistic forecasting using ensemble model output statistics and minimum CRPS estimation. Mon. Weather Rev. 133, 1098-1118. [2] Lorenz, E. N., 1996: Predictability - a problem partly solved. Proceedings, Seminar on Predictability ECMWF. 1, 1-18. [3] Van Schaeybroeck, B., and S. Vannitsem, 2011: Post-processing through linear regression, Nonlin. Processes Geophys., 18, 147.

Assessing an ensemble Kalman filter inference of Manning's n coefficient of an idealized tidal inlet against a polynomial chaos-based MCMC

NASA Astrophysics Data System (ADS)

Siripatana, Adil; Mayo, Talea; Sraj, Ihab; Knio, Omar; Dawson, Clint; Le Maitre, Olivier; Hoteit, Ibrahim

2017-08-01

Bayesian estimation/inversion is commonly used to quantify and reduce modeling uncertainties in coastal ocean model, especially in the framework of parameter estimation. Based on Bayes rule, the posterior probability distribution function (pdf) of the estimated quantities is obtained conditioned on available data. It can be computed either directly, using a Markov chain Monte Carlo (MCMC) approach, or by sequentially processing the data following a data assimilation approach, which is heavily exploited in large dimensional state estimation problems. The advantage of data assimilation schemes over MCMC-type methods arises from the ability to algorithmically accommodate a large number of uncertain quantities without significant increase in the computational requirements. However, only approximate estimates are generally obtained by this approach due to the restricted Gaussian prior and noise assumptions that are generally imposed in these methods. This contribution aims at evaluating the effectiveness of utilizing an ensemble Kalman-based data assimilation method for parameter estimation of a coastal ocean model against an MCMC polynomial chaos (PC)-based scheme. We focus on quantifying the uncertainties of a coastal ocean ADvanced CIRCulation (ADCIRC) model with respect to the Manning's n coefficients. Based on a realistic framework of observation system simulation experiments (OSSEs), we apply an ensemble Kalman filter and the MCMC method employing a surrogate of ADCIRC constructed by a non-intrusive PC expansion for evaluating the likelihood, and test both approaches under identical scenarios. We study the sensitivity of the estimated posteriors with respect to the parameters of the inference methods, including ensemble size, inflation factor, and PC order. A full analysis of both methods, in the context of coastal ocean model, suggests that an ensemble Kalman filter with appropriate ensemble size and well-tuned inflation provides reliable mean estimates and uncertainties of Manning's n coefficients compared to the full posterior distributions inferred by MCMC.

Ensemble Methods

NASA Astrophysics Data System (ADS)

Re, Matteo; Valentini, Giorgio

2012-03-01

Ensemble methods are statistical and computational learning procedures reminiscent of the human social learning behavior of seeking several opinions before making any crucial decision. The idea of combining the opinions of different "experts" to obtain an overall “ensemble” decision is rooted in our culture at least from the classical age of ancient Greece, and it has been formalized during the Enlightenment with the Condorcet Jury Theorem[45]), which proved that the judgment of a committee is superior to those of individuals, provided the individuals have reasonable competence. Ensembles are sets of learning machines that combine in some way their decisions, or their learning algorithms, or different views of data, or other specific characteristics to obtain more reliable and more accurate predictions in supervised and unsupervised learning problems [48,116]. A simple example is represented by the majority vote ensemble, by which the decisions of different learning machines are combined, and the class that receives the majority of “votes” (i.e., the class predicted by the majority of the learning machines) is the class predicted by the overall ensemble [158]. In the literature, a plethora of terms other than ensembles has been used, such as fusion, combination, aggregation, and committee, to indicate sets of learning machines that work together to solve a machine learning problem [19,40,56,66,99,108,123], but in this chapter we maintain the term ensemble in its widest meaning, in order to include the whole range of combination methods. Nowadays, ensemble methods represent one of the main current research lines in machine learning [48,116], and the interest of the research community on ensemble methods is witnessed by conferences and workshops specifically devoted to ensembles, first of all the multiple classifier systems (MCS) conference organized by Roli, Kittler, Windeatt, and other researchers of this area [14,62,85,149,173]. Several theories have been proposed to explain the characteristics and the successful application of ensembles to different application domains. For instance, Allwein, Schapire, and Singer interpreted the improved generalization capabilities of ensembles of learning machines in the framework of large margin classifiers [4,177], Kleinberg in the context of stochastic discrimination theory [112], and Breiman and Friedman in the light of the bias-variance analysis borrowed from classical statistics [21,70]. Empirical studies showed that both in classification and regression problems, ensembles improve on single learning machines, and moreover large experimental studies compared the effectiveness of different ensemble methods on benchmark data sets [10,11,49,188]. The interest in this research area is motivated also by the availability of very fast computers and networks of workstations at a relatively low cost that allow the implementation and the experimentation of complex ensemble methods using off-the-shelf computer platforms. However, as explained in Section 26.2 there are deeper reasons to use ensembles of learning machines, motivated by the intrinsic characteristics of the ensemble methods. The main aim of this chapter is to introduce ensemble methods and to provide an overview and a bibliography of the main areas of research, without pretending to be exhaustive or to explain the detailed characteristics of each ensemble method. The paper is organized as follows. In the next section, the main theoretical and practical reasons for combining multiple learners are introduced. Section 26.3 depicts the main taxonomies on ensemble methods proposed in the literature. In Section 26.4 and 26.5, we present an overview of the main supervised ensemble methods reported in the literature, adopting a simple taxonomy, originally proposed in Ref. [201]. Applications of ensemble methods are only marginally considered, but a specific section on some relevant applications of ensemble methods in astronomy and astrophysics has been added (Section 26.6). The conclusion (Section 26.7) ends this paper and lists some issues not covered in this work.

Hierarchical Ensemble Methods for Protein Function Prediction

PubMed Central

2014-01-01

Protein function prediction is a complex multiclass multilabel classification problem, characterized by multiple issues such as the incompleteness of the available annotations, the integration of multiple sources of high dimensional biomolecular data, the unbalance of several functional classes, and the difficulty of univocally determining negative examples. Moreover, the hierarchical relationships between functional classes that characterize both the Gene Ontology and FunCat taxonomies motivate the development of hierarchy-aware prediction methods that showed significantly better performances than hierarchical-unaware “flat” prediction methods. In this paper, we provide a comprehensive review of hierarchical methods for protein function prediction based on ensembles of learning machines. According to this general approach, a separate learning machine is trained to learn a specific functional term and then the resulting predictions are assembled in a “consensus” ensemble decision, taking into account the hierarchical relationships between classes. The main hierarchical ensemble methods proposed in the literature are discussed in the context of existing computational methods for protein function prediction, highlighting their characteristics, advantages, and limitations. Open problems of this exciting research area of computational biology are finally considered, outlining novel perspectives for future research. PMID:25937954

Biased Metropolis Sampling for Rugged Free Energy Landscapes

NASA Astrophysics Data System (ADS)

Berg, Bernd A.

2003-11-01

Metropolis simulations of all-atom models of peptides (i.e. small proteins) are considered. Inspired by the funnel picture of Bryngelson and Wolyness, a transformation of the updating probabilities of the dihedral angles is defined, which uses probability densities from a higher temperature to improve the algorithmic performance at a lower temperature. The method is suitable for canonical as well as for generalized ensemble simulations. A simple approximation to the full transformation is tested at room temperature for Met-Enkephalin in vacuum. Integrated autocorrelation times are found to be reduced by factors close to two and a similar improvement due to generalized ensemble methods enters multiplicatively.

Evolutionary Ensemble for In Silico Prediction of Ames Test Mutagenicity

NASA Astrophysics Data System (ADS)

Chen, Huanhuan; Yao, Xin

Driven by new regulations and animal welfare, the need to develop in silico models has increased recently as alternative approaches to safety assessment of chemicals without animal testing. This paper describes a novel machine learning ensemble approach to building an in silico model for the prediction of the Ames test mutagenicity, one of a battery of the most commonly used experimental in vitro and in vivo genotoxicity tests for safety evaluation of chemicals. Evolutionary random neural ensemble with negative correlation learning (ERNE) [1] was developed based on neural networks and evolutionary algorithms. ERNE combines the method of bootstrap sampling on training data with the method of random subspace feature selection to ensure diversity in creating individuals within an initial ensemble. Furthermore, while evolving individuals within the ensemble, it makes use of the negative correlation learning, enabling individual NNs to be trained as accurate as possible while still manage to maintain them as diverse as possible. Therefore, the resulting individuals in the final ensemble are capable of cooperating collectively to achieve better generalization of prediction. The empirical experiment suggest that ERNE is an effective ensemble approach for predicting the Ames test mutagenicity of chemicals.

Comparison of modeling methods to predict the spatial distribution of deep-sea coral and sponge in the Gulf of Alaska

NASA Astrophysics Data System (ADS)

Rooper, Christopher N.; Zimmermann, Mark; Prescott, Megan M.

2017-08-01

Deep-sea coral and sponge ecosystems are widespread throughout most of Alaska's marine waters, and are associated with many different species of fishes and invertebrates. These ecosystems are vulnerable to the effects of commercial fishing activities and climate change. We compared four commonly used species distribution models (general linear models, generalized additive models, boosted regression trees and random forest models) and an ensemble model to predict the presence or absence and abundance of six groups of benthic invertebrate taxa in the Gulf of Alaska. All four model types performed adequately on training data for predicting presence and absence, with regression forest models having the best overall performance measured by the area under the receiver-operating-curve (AUC). The models also performed well on the test data for presence and absence with average AUCs ranging from 0.66 to 0.82. For the test data, ensemble models performed the best. For abundance data, there was an obvious demarcation in performance between the two regression-based methods (general linear models and generalized additive models), and the tree-based models. The boosted regression tree and random forest models out-performed the other models by a wide margin on both the training and testing data. However, there was a significant drop-off in performance for all models of invertebrate abundance ( 50%) when moving from the training data to the testing data. Ensemble model performance was between the tree-based and regression-based methods. The maps of predictions from the models for both presence and abundance agreed very well across model types, with an increase in variability in predictions for the abundance data. We conclude that where data conforms well to the modeled distribution (such as the presence-absence data and binomial distribution in this study), the four types of models will provide similar results, although the regression-type models may be more consistent with biological theory. For data with highly zero-inflated distributions and non-normal distributions such as the abundance data from this study, the tree-based methods performed better. Ensemble models that averaged predictions across the four model types, performed better than the GLM or GAM models but slightly poorer than the tree-based methods, suggesting ensemble models might be more robust to overfitting than tree methods, while mitigating some of the disadvantages in predictive performance of regression methods.

Effects of ensemble and summary displays on interpretations of geospatial uncertainty data.

PubMed

Padilla, Lace M; Ruginski, Ian T; Creem-Regehr, Sarah H

2017-01-01

Ensemble and summary displays are two widely used methods to represent visual-spatial uncertainty; however, there is disagreement about which is the most effective technique to communicate uncertainty to the general public. Visualization scientists create ensemble displays by plotting multiple data points on the same Cartesian coordinate plane. Despite their use in scientific practice, it is more common in public presentations to use visualizations of summary displays, which scientists create by plotting statistical parameters of the ensemble members. While prior work has demonstrated that viewers make different decisions when viewing summary and ensemble displays, it is unclear what components of the displays lead to diverging judgments. This study aims to compare the salience of visual features - or visual elements that attract bottom-up attention - as one possible source of diverging judgments made with ensemble and summary displays in the context of hurricane track forecasts. We report that salient visual features of both ensemble and summary displays influence participant judgment. Specifically, we find that salient features of summary displays of geospatial uncertainty can be misunderstood as displaying size information. Further, salient features of ensemble displays evoke judgments that are indicative of accurate interpretations of the underlying probability distribution of the ensemble data. However, when participants use ensemble displays to make point-based judgments, they may overweight individual ensemble members in their decision-making process. We propose that ensemble displays are a promising alternative to summary displays in a geospatial context but that decisions about visualization methods should be informed by the viewer's task.

Locally Weighted Ensemble Clustering.

PubMed

Huang, Dong; Wang, Chang-Dong; Lai, Jian-Huang

2018-05-01

Due to its ability to combine multiple base clusterings into a probably better and more robust clustering, the ensemble clustering technique has been attracting increasing attention in recent years. Despite the significant success, one limitation to most of the existing ensemble clustering methods is that they generally treat all base clusterings equally regardless of their reliability, which makes them vulnerable to low-quality base clusterings. Although some efforts have been made to (globally) evaluate and weight the base clusterings, yet these methods tend to view each base clustering as an individual and neglect the local diversity of clusters inside the same base clustering. It remains an open problem how to evaluate the reliability of clusters and exploit the local diversity in the ensemble to enhance the consensus performance, especially, in the case when there is no access to data features or specific assumptions on data distribution. To address this, in this paper, we propose a novel ensemble clustering approach based on ensemble-driven cluster uncertainty estimation and local weighting strategy. In particular, the uncertainty of each cluster is estimated by considering the cluster labels in the entire ensemble via an entropic criterion. A novel ensemble-driven cluster validity measure is introduced, and a locally weighted co-association matrix is presented to serve as a summary for the ensemble of diverse clusters. With the local diversity in ensembles exploited, two novel consensus functions are further proposed. Extensive experiments on a variety of real-world datasets demonstrate the superiority of the proposed approach over the state-of-the-art.

Ensemble based adaptive over-sampling method for imbalanced data learning in computer aided detection of microaneurysm.

PubMed

Ren, Fulong; Cao, Peng; Li, Wei; Zhao, Dazhe; Zaiane, Osmar

2017-01-01

Diabetic retinopathy (DR) is a progressive disease, and its detection at an early stage is crucial for saving a patient's vision. An automated screening system for DR can help in reduce the chances of complete blindness due to DR along with lowering the work load on ophthalmologists. Among the earliest signs of DR are microaneurysms (MAs). However, current schemes for MA detection appear to report many false positives because detection algorithms have high sensitivity. Inevitably some non-MAs structures are labeled as MAs in the initial MAs identification step. This is a typical "class imbalance problem". Class imbalanced data has detrimental effects on the performance of conventional classifiers. In this work, we propose an ensemble based adaptive over-sampling algorithm for overcoming the class imbalance problem in the false positive reduction, and we use Boosting, Bagging, Random subspace as the ensemble framework to improve microaneurysm detection. The ensemble based over-sampling methods we proposed combine the strength of adaptive over-sampling and ensemble. The objective of the amalgamation of ensemble and adaptive over-sampling is to reduce the induction biases introduced from imbalanced data and to enhance the generalization classification performance of extreme learning machines (ELM). Experimental results show that our ASOBoost method has higher area under the ROC curve (AUC) and G-mean values than many existing class imbalance learning methods. Copyright © 2016 Elsevier Ltd. All rights reserved.

The total probabilities from high-resolution ensemble forecasting of floods

NASA Astrophysics Data System (ADS)

Olav Skøien, Jon; Bogner, Konrad; Salamon, Peter; Smith, Paul; Pappenberger, Florian

2015-04-01

Ensemble forecasting has for a long time been used in meteorological modelling, to give an indication of the uncertainty of the forecasts. As meteorological ensemble forecasts often show some bias and dispersion errors, there is a need for calibration and post-processing of the ensembles. Typical methods for this are Bayesian Model Averaging (Raftery et al., 2005) and Ensemble Model Output Statistics (EMOS) (Gneiting et al., 2005). There are also methods for regionalizing these methods (Berrocal et al., 2007) and for incorporating the correlation between lead times (Hemri et al., 2013). To make optimal predictions of floods along the stream network in hydrology, we can easily use the ensemble members as input to the hydrological models. However, some of the post-processing methods will need modifications when regionalizing the forecasts outside the calibration locations, as done by Hemri et al. (2013). We present a method for spatial regionalization of the post-processed forecasts based on EMOS and top-kriging (Skøien et al., 2006). We will also look into different methods for handling the non-normality of runoff and the effect on forecasts skills in general and for floods in particular. Berrocal, V. J., Raftery, A. E. and Gneiting, T.: Combining Spatial Statistical and Ensemble Information in Probabilistic Weather Forecasts, Mon. Weather Rev., 135(4), 1386-1402, doi:10.1175/MWR3341.1, 2007. Gneiting, T., Raftery, A. E., Westveld, A. H. and Goldman, T.: Calibrated Probabilistic Forecasting Using Ensemble Model Output Statistics and Minimum CRPS Estimation, Mon. Weather Rev., 133(5), 1098-1118, doi:10.1175/MWR2904.1, 2005. Hemri, S., Fundel, F. and Zappa, M.: Simultaneous calibration of ensemble river flow predictions over an entire range of lead times, Water Resour. Res., 49(10), 6744-6755, doi:10.1002/wrcr.20542, 2013. Raftery, A. E., Gneiting, T., Balabdaoui, F. and Polakowski, M.: Using Bayesian Model Averaging to Calibrate Forecast Ensembles, Mon. Weather Rev., 133(5), 1155-1174, doi:10.1175/MWR2906.1, 2005. Skøien, J. O., Merz, R. and Blöschl, G.: Top-kriging - Geostatistics on stream networks, Hydrol. Earth Syst. Sci., 10(2), 277-287, 2006.

Estimating Convection Parameters in the GFDL CM2.1 Model Using Ensemble Data Assimilation

NASA Astrophysics Data System (ADS)

Li, Shan; Zhang, Shaoqing; Liu, Zhengyu; Lu, Lv; Zhu, Jiang; Zhang, Xuefeng; Wu, Xinrong; Zhao, Ming; Vecchi, Gabriel A.; Zhang, Rong-Hua; Lin, Xiaopei

2018-04-01

Parametric uncertainty in convection parameterization is one major source of model errors that cause model climate drift. Convection parameter tuning has been widely studied in atmospheric models to help mitigate the problem. However, in a fully coupled general circulation model (CGCM), convection parameters which impact the ocean as well as the climate simulation may have different optimal values. This study explores the possibility of estimating convection parameters with an ensemble coupled data assimilation method in a CGCM. Impacts of the convection parameter estimation on climate analysis and forecast are analyzed. In a twin experiment framework, five convection parameters in the GFDL coupled model CM2.1 are estimated individually and simultaneously under both perfect and imperfect model regimes. Results show that the ensemble data assimilation method can help reduce the bias in convection parameters. With estimated convection parameters, the analyses and forecasts for both the atmosphere and the ocean are generally improved. It is also found that information in low latitudes is relatively more important for estimating convection parameters. This study further suggests that when important parameters in appropriate physical parameterizations are identified, incorporating their estimation into traditional ensemble data assimilation procedure could improve the final analysis and climate prediction.

Dynamical predictive power of the generalized Gibbs ensemble revealed in a second quench.

PubMed

Zhang, J M; Cui, F C; Hu, Jiangping

2012-04-01

We show that a quenched and relaxed completely integrable system is hardly distinguishable from the corresponding generalized Gibbs ensemble in a dynamical sense. To be specific, the response of the quenched and relaxed system to a second quench can be accurately reproduced by using the generalized Gibbs ensemble as a substitute. Remarkably, as demonstrated with the transverse Ising model and the hard-core bosons in one dimension, not only the steady values but even the transient, relaxation dynamics of the physical variables can be accurately reproduced by using the generalized Gibbs ensemble as a pseudoinitial state. This result is an important complement to the previously established result that a quenched and relaxed system is hardly distinguishable from the generalized Gibbs ensemble in a static sense. The relevance of the generalized Gibbs ensemble in the nonequilibrium dynamics of completely integrable systems is then greatly strengthened.

Ocean state and uncertainty forecasts using HYCOM with Local Ensemble Transfer Kalman Filter (LETKF)

NASA Astrophysics Data System (ADS)

Wei, Mozheng; Hogan, Pat; Rowley, Clark; Smedstad, Ole-Martin; Wallcraft, Alan; Penny, Steve

2017-04-01

An ensemble forecast system based on the US Navy's operational HYCOM using Local Ensemble Transfer Kalman Filter (LETKF) technology has been developed for ocean state and uncertainty forecasts. One of the advantages is that the best possible initial analysis states for the HYCOM forecasts are provided by the LETKF which assimilates the operational observations using ensemble method. The background covariance during this assimilation process is supplied with the ensemble, thus it avoids the difficulty of developing tangent linear and adjoint models for 4D-VAR from the complicated hybrid isopycnal vertical coordinate in HYCOM. Another advantage is that the ensemble system provides the valuable uncertainty estimate corresponding to every state forecast from HYCOM. Uncertainty forecasts have been proven to be critical for the downstream users and managers to make more scientifically sound decisions in numerical prediction community. In addition, ensemble mean is generally more accurate and skilful than the single traditional deterministic forecast with the same resolution. We will introduce the ensemble system design and setup, present some results from 30-member ensemble experiment, and discuss scientific, technical and computational issues and challenges, such as covariance localization, inflation, model related uncertainties and sensitivity to the ensemble size.

Input Decimated Ensembles

NASA Technical Reports Server (NTRS)

Tumer, Kagan; Oza, Nikunj C.; Clancy, Daniel (Technical Monitor)

2001-01-01

Using an ensemble of classifiers instead of a single classifier has been shown to improve generalization performance in many pattern recognition problems. However, the extent of such improvement depends greatly on the amount of correlation among the errors of the base classifiers. Therefore, reducing those correlations while keeping the classifiers' performance levels high is an important area of research. In this article, we explore input decimation (ID), a method which selects feature subsets for their ability to discriminate among the classes and uses them to decouple the base classifiers. We provide a summary of the theoretical benefits of correlation reduction, along with results of our method on two underwater sonar data sets, three benchmarks from the Probenl/UCI repositories, and two synthetic data sets. The results indicate that input decimated ensembles (IDEs) outperform ensembles whose base classifiers use all the input features; randomly selected subsets of features; and features created using principal components analysis, on a wide range of domains.

Assessing the impact of land use change on hydrology by ensemble modelling (LUCHEM) II: Ensemble combinations and predictions

USGS Publications Warehouse

Viney, N.R.; Bormann, H.; Breuer, L.; Bronstert, A.; Croke, B.F.W.; Frede, H.; Graff, T.; Hubrechts, L.; Huisman, J.A.; Jakeman, A.J.; Kite, G.W.; Lanini, J.; Leavesley, G.; Lettenmaier, D.P.; Lindstrom, G.; Seibert, J.; Sivapalan, M.; Willems, P.

2009-01-01

This paper reports on a project to compare predictions from a range of catchment models applied to a mesoscale river basin in central Germany and to assess various ensemble predictions of catchment streamflow. The models encompass a large range in inherent complexity and input requirements. In approximate order of decreasing complexity, they are DHSVM, MIKE-SHE, TOPLATS, WASIM-ETH, SWAT, PRMS, SLURP, HBV, LASCAM and IHACRES. The models are calibrated twice using different sets of input data. The two predictions from each model are then combined by simple averaging to produce a single-model ensemble. The 10 resulting single-model ensembles are combined in various ways to produce multi-model ensemble predictions. Both the single-model ensembles and the multi-model ensembles are shown to give predictions that are generally superior to those of their respective constituent models, both during a 7-year calibration period and a 9-year validation period. This occurs despite a considerable disparity in performance of the individual models. Even the weakest of models is shown to contribute useful information to the ensembles they are part of. The best model combination methods are a trimmed mean (constructed using the central four or six predictions each day) and a weighted mean ensemble (with weights calculated from calibration performance) that places relatively large weights on the better performing models. Conditional ensembles, in which separate model weights are used in different system states (e.g. summer and winter, high and low flows) generally yield little improvement over the weighted mean ensemble. However a conditional ensemble that discriminates between rising and receding flows shows moderate improvement. An analysis of ensemble predictions shows that the best ensembles are not necessarily those containing the best individual models. Conversely, it appears that some models that predict well individually do not necessarily combine well with other models in multi-model ensembles. The reasons behind these observations may relate to the effects of the weighting schemes, non-stationarity of the climate series and possible cross-correlations between models. Crown Copyright ?? 2008.

Predicting protein function and other biomedical characteristics with heterogeneous ensembles

PubMed Central

Whalen, Sean; Pandey, Om Prakash

2015-01-01

Prediction problems in biomedical sciences, including protein function prediction (PFP), are generally quite difficult. This is due in part to incomplete knowledge of the cellular phenomenon of interest, the appropriateness and data quality of the variables and measurements used for prediction, as well as a lack of consensus regarding the ideal predictor for specific problems. In such scenarios, a powerful approach to improving prediction performance is to construct heterogeneous ensemble predictors that combine the output of diverse individual predictors that capture complementary aspects of the problems and/or datasets. In this paper, we demonstrate the potential of such heterogeneous ensembles, derived from stacking and ensemble selection methods, for addressing PFP and other similar biomedical prediction problems. Deeper analysis of these results shows that the superior predictive ability of these methods, especially stacking, can be attributed to their attention to the following aspects of the ensemble learning process: (i) better balance of diversity and performance, (ii) more effective calibration of outputs and (iii) more robust incorporation of additional base predictors. Finally, to make the effective application of heterogeneous ensembles to large complex datasets (big data) feasible, we present DataSink, a distributed ensemble learning framework, and demonstrate its sound scalability using the examined datasets. DataSink is publicly available from https://github.com/shwhalen/datasink. PMID:26342255

Ensemble stacking mitigates biases in inference of synaptic connectivity.

PubMed

Chambers, Brendan; Levy, Maayan; Dechery, Joseph B; MacLean, Jason N

2018-01-01

A promising alternative to directly measuring the anatomical connections in a neuronal population is inferring the connections from the activity. We employ simulated spiking neuronal networks to compare and contrast commonly used inference methods that identify likely excitatory synaptic connections using statistical regularities in spike timing. We find that simple adjustments to standard algorithms improve inference accuracy: A signing procedure improves the power of unsigned mutual-information-based approaches and a correction that accounts for differences in mean and variance of background timing relationships, such as those expected to be induced by heterogeneous firing rates, increases the sensitivity of frequency-based methods. We also find that different inference methods reveal distinct subsets of the synaptic network and each method exhibits different biases in the accurate detection of reciprocity and local clustering. To correct for errors and biases specific to single inference algorithms, we combine methods into an ensemble. Ensemble predictions, generated as a linear combination of multiple inference algorithms, are more sensitive than the best individual measures alone, and are more faithful to ground-truth statistics of connectivity, mitigating biases specific to single inference methods. These weightings generalize across simulated datasets, emphasizing the potential for the broad utility of ensemble-based approaches.

Numerical weather prediction model tuning via ensemble prediction system

NASA Astrophysics Data System (ADS)

Jarvinen, H.; Laine, M.; Ollinaho, P.; Solonen, A.; Haario, H.

2011-12-01

This paper discusses a novel approach to tune predictive skill of numerical weather prediction (NWP) models. NWP models contain tunable parameters which appear in parameterizations schemes of sub-grid scale physical processes. Currently, numerical values of these parameters are specified manually. In a recent dual manuscript (QJRMS, revised) we developed a new concept and method for on-line estimation of the NWP model parameters. The EPPES ("Ensemble prediction and parameter estimation system") method requires only minimal changes to the existing operational ensemble prediction infra-structure and it seems very cost-effective because practically no new computations are introduced. The approach provides an algorithmic decision making tool for model parameter optimization in operational NWP. In EPPES, statistical inference about the NWP model tunable parameters is made by (i) generating each member of the ensemble of predictions using different model parameter values, drawn from a proposal distribution, and (ii) feeding-back the relative merits of the parameter values to the proposal distribution, based on evaluation of a suitable likelihood function against verifying observations. In the presentation, the method is first illustrated in low-order numerical tests using a stochastic version of the Lorenz-95 model which effectively emulates the principal features of ensemble prediction systems. The EPPES method correctly detects the unknown and wrongly specified parameters values, and leads to an improved forecast skill. Second, results with an atmospheric general circulation model based ensemble prediction system show that the NWP model tuning capacity of EPPES scales up to realistic models and ensemble prediction systems. Finally, a global top-end NWP model tuning exercise with preliminary results is published.

Ensemble-Based Parameter Estimation in a Coupled GCM Using the Adaptive Spatial Average Method

DOE PAGES

Liu, Y.; Liu, Z.; Zhang, S.; ...

2014-05-29

Ensemble-based parameter estimation for a climate model is emerging as an important topic in climate research. And for a complex system such as a coupled ocean–atmosphere general circulation model, the sensitivity and response of a model variable to a model parameter could vary spatially and temporally. An adaptive spatial average (ASA) algorithm is proposed to increase the efficiency of parameter estimation. Refined from a previous spatial average method, the ASA uses the ensemble spread as the criterion for selecting “good” values from the spatially varying posterior estimated parameter values; these good values are then averaged to give the final globalmore » uniform posterior parameter. In comparison with existing methods, the ASA parameter estimation has a superior performance: faster convergence and enhanced signal-to-noise ratio.« less

A benchmark for reaction coordinates in the transition path ensemble

PubMed Central

2016-01-01

The molecular mechanism of a reaction is embedded in its transition path ensemble, the complete collection of reactive trajectories. Utilizing the information in the transition path ensemble alone, we developed a novel metric, which we termed the emergent potential energy, for distinguishing reaction coordinates from the bath modes. The emergent potential energy can be understood as the average energy cost for making a displacement of a coordinate in the transition path ensemble. Where displacing a bath mode invokes essentially no cost, it costs significantly to move the reaction coordinate. Based on some general assumptions of the behaviors of reaction and bath coordinates in the transition path ensemble, we proved theoretically with statistical mechanics that the emergent potential energy could serve as a benchmark of reaction coordinates and demonstrated its effectiveness by applying it to a prototypical system of biomolecular dynamics. Using the emergent potential energy as guidance, we developed a committor-free and intuition-independent method for identifying reaction coordinates in complex systems. We expect this method to be applicable to a wide range of reaction processes in complex biomolecular systems. PMID:27059559

A second-order unconstrained optimization method for canonical-ensemble density-functional methods

NASA Astrophysics Data System (ADS)

Nygaard, Cecilie R.; Olsen, Jeppe

2013-03-01

A second order converging method of ensemble optimization (SOEO) in the framework of Kohn-Sham Density-Functional Theory is presented, where the energy is minimized with respect to an ensemble density matrix. It is general in the sense that the number of fractionally occupied orbitals is not predefined, but rather it is optimized by the algorithm. SOEO is a second order Newton-Raphson method of optimization, where both the form of the orbitals and the occupation numbers are optimized simultaneously. To keep the occupation numbers between zero and two, a set of occupation angles is defined, from which the occupation numbers are expressed as trigonometric functions. The total number of electrons is controlled by a built-in second order restriction of the Newton-Raphson equations, which can be deactivated in the case of a grand-canonical ensemble (where the total number of electrons is allowed to change). To test the optimization method, dissociation curves for diatomic carbon are produced using different functionals for the exchange-correlation energy. These curves show that SOEO favors symmetry broken pure-state solutions when using functionals with exact exchange such as Hartree-Fock and Becke three-parameter Lee-Yang-Parr. This is explained by an unphysical contribution to the exact exchange energy from interactions between fractional occupations. For functionals without exact exchange, such as local density approximation or Becke Lee-Yang-Parr, ensemble solutions are favored at interatomic distances larger than the equilibrium distance. Calculations on the chromium dimer are also discussed. They show that SOEO is able to converge to ensemble solutions for systems that are more complicated than diatomic carbon.

On averaging aspect ratios and distortion parameters over ice crystal population ensembles for estimating effective scattering asymmetry parameters

PubMed Central

van Diedenhoven, Bastiaan; Ackerman, Andrew S.; Fridlind, Ann M.; Cairns, Brian

2017-01-01

The use of ensemble-average values of aspect ratio and distortion parameter of hexagonal ice prisms for the estimation of ensemble-average scattering asymmetry parameters is evaluated. Using crystal aspect ratios greater than unity generally leads to ensemble-average values of aspect ratio that are inconsistent with the ensemble-average asymmetry parameters. When a definition of aspect ratio is used that limits the aspect ratio to below unity (α≤1) for both hexagonal plates and columns, the effective asymmetry parameters calculated using ensemble-average aspect ratios are generally consistent with ensemble-average asymmetry parameters, especially if aspect ratios are geometrically averaged. Ensemble-average distortion parameters generally also yield effective asymmetry parameters that are largely consistent with ensemble-average asymmetry parameters. In the case of mixtures of plates and columns, it is recommended to geometrically average the α≤1 aspect ratios and to subsequently calculate the effective asymmetry parameter using a column or plate geometry when the contribution by columns to a given mixture’s total projected area is greater or lower than 50%, respectively. In addition, we show that ensemble-average aspect ratios, distortion parameters and asymmetry parameters can generally be retrieved accurately from simulated multi-directional polarization measurements based on mixtures of varying columns and plates. However, such retrievals tend to be somewhat biased toward yielding column-like aspect ratios. Furthermore, generally large retrieval errors can occur for mixtures with approximately equal contributions of columns and plates and for ensembles with strong contributions of thin plates. PMID:28983127

A stochastic diffusion process for Lochner's generalized Dirichlet distribution

DOE PAGES

Bakosi, J.; Ristorcelli, J. R.

2013-10-01

The method of potential solutions of Fokker-Planck equations is used to develop a transport equation for the joint probability of N stochastic variables with Lochner’s generalized Dirichlet distribution as its asymptotic solution. Individual samples of a discrete ensemble, obtained from the system of stochastic differential equations, equivalent to the Fokker-Planck equation developed here, satisfy a unit-sum constraint at all times and ensure a bounded sample space, similarly to the process developed in for the Dirichlet distribution. Consequently, the generalized Dirichlet diffusion process may be used to represent realizations of a fluctuating ensemble of N variables subject to a conservation principle.more » Compared to the Dirichlet distribution and process, the additional parameters of the generalized Dirichlet distribution allow a more general class of physical processes to be modeled with a more general covariance matrix.« less

Residue-level global and local ensemble-ensemble comparisons of protein domains.

PubMed

Clark, Sarah A; Tronrud, Dale E; Karplus, P Andrew

2015-09-01

Many methods of protein structure generation such as NMR-based solution structure determination and template-based modeling do not produce a single model, but an ensemble of models consistent with the available information. Current strategies for comparing ensembles lose information because they use only a single representative structure. Here, we describe the ENSEMBLATOR and its novel strategy to directly compare two ensembles containing the same atoms to identify significant global and local backbone differences between them on per-atom and per-residue levels, respectively. The ENSEMBLATOR has four components: eePREP (ee for ensemble-ensemble), which selects atoms common to all models; eeCORE, which identifies atoms belonging to a cutoff-distance dependent common core; eeGLOBAL, which globally superimposes all models using the defined core atoms and calculates for each atom the two intraensemble variations, the interensemble variation, and the closest approach of members of the two ensembles; and eeLOCAL, which performs a local overlay of each dipeptide and, using a novel measure of local backbone similarity, reports the same four variations as eeGLOBAL. The combination of eeGLOBAL and eeLOCAL analyses identifies the most significant differences between ensembles. We illustrate the ENSEMBLATOR's capabilities by showing how using it to analyze NMR ensembles and to compare NMR ensembles with crystal structures provides novel insights compared to published studies. One of these studies leads us to suggest that a "consistency check" of NMR-derived ensembles may be a useful analysis step for NMR-based structure determinations in general. The ENSEMBLATOR 1.0 is available as a first generation tool to carry out ensemble-ensemble comparisons. © 2015 The Protein Society.

Residue-level global and local ensemble-ensemble comparisons of protein domains

PubMed Central

Clark, Sarah A; Tronrud, Dale E; Andrew Karplus, P

2015-01-01

Many methods of protein structure generation such as NMR-based solution structure determination and template-based modeling do not produce a single model, but an ensemble of models consistent with the available information. Current strategies for comparing ensembles lose information because they use only a single representative structure. Here, we describe the ENSEMBLATOR and its novel strategy to directly compare two ensembles containing the same atoms to identify significant global and local backbone differences between them on per-atom and per-residue levels, respectively. The ENSEMBLATOR has four components: eePREP (ee for ensemble-ensemble), which selects atoms common to all models; eeCORE, which identifies atoms belonging to a cutoff-distance dependent common core; eeGLOBAL, which globally superimposes all models using the defined core atoms and calculates for each atom the two intraensemble variations, the interensemble variation, and the closest approach of members of the two ensembles; and eeLOCAL, which performs a local overlay of each dipeptide and, using a novel measure of local backbone similarity, reports the same four variations as eeGLOBAL. The combination of eeGLOBAL and eeLOCAL analyses identifies the most significant differences between ensembles. We illustrate the ENSEMBLATOR's capabilities by showing how using it to analyze NMR ensembles and to compare NMR ensembles with crystal structures provides novel insights compared to published studies. One of these studies leads us to suggest that a “consistency check” of NMR-derived ensembles may be a useful analysis step for NMR-based structure determinations in general. The ENSEMBLATOR 1.0 is available as a first generation tool to carry out ensemble-ensemble comparisons. PMID:26032515

Fluctuating observation time ensembles in the thermodynamics of trajectories

NASA Astrophysics Data System (ADS)

Budini, Adrián A.; Turner, Robert M.; Garrahan, Juan P.

2014-03-01

The dynamics of stochastic systems, both classical and quantum, can be studied by analysing the statistical properties of dynamical trajectories. The properties of ensembles of such trajectories for long, but fixed, times are described by large-deviation (LD) rate functions. These LD functions play the role of dynamical free energies: they are cumulant generating functions for time-integrated observables, and their analytic structure encodes dynamical phase behaviour. This ‘thermodynamics of trajectories’ approach is to trajectories and dynamics what the equilibrium ensemble method of statistical mechanics is to configurations and statics. Here we show that, just like in the static case, there are a variety of alternative ensembles of trajectories, each defined by their global constraints, with that of trajectories of fixed total time being just one of these. We show how the LD functions that describe an ensemble of trajectories where some time-extensive quantity is constant (and large) but where total observation time fluctuates can be mapped to those of the fixed-time ensemble. We discuss how the correspondence between generalized ensembles can be exploited in path sampling schemes for generating rare dynamical trajectories.

Comparison of initial perturbation methods for the mesoscale ensemble prediction system of the Meteorological Research Institute for the WWRP Beijing 2008 Olympics Research and Development Project (B08RDP)

NASA Astrophysics Data System (ADS)

Saito, Kazuo; Hara, Masahiro; Kunii, Masaru; Seko, Hiromu; Yamaguchi, Munehiko

2011-05-01

Different initial perturbation methods for the mesoscale ensemble prediction were compared by the Meteorological Research Institute (MRI) as a part of the intercomparison of mesoscale ensemble prediction systems (EPSs) of the World Weather Research Programme (WWRP) Beijing 2008 Olympics Research and Development Project (B08RDP). Five initial perturbation methods for mesoscale ensemble prediction were developed for B08RDP and compared at MRI: (1) a downscaling method of the Japan Meteorological Agency (JMA)'s operational one-week EPS (WEP), (2) a targeted global model singular vector (GSV) method, (3) a mesoscale model singular vector (MSV) method based on the adjoint model of the JMA non-hydrostatic model (NHM), (4) a mesoscale breeding growing mode (MBD) method based on the NHM forecast and (5) a local ensemble transform (LET) method based on the local ensemble transform Kalman filter (LETKF) using NHM. These perturbation methods were applied to the preliminary experiments of the B08RDP Tier-1 mesoscale ensemble prediction with a horizontal resolution of 15 km. To make the comparison easier, the same horizontal resolution (40 km) was employed for the three mesoscale model-based initial perturbation methods (MSV, MBD and LET). The GSV method completely outperformed the WEP method, confirming the advantage of targeting in mesoscale EPS. The GSV method generally performed well with regard to root mean square errors of the ensemble mean, large growth rates of ensemble spreads throughout the 36-h forecast period, and high detection rates and high Brier skill scores (BSSs) for weak rains. On the other hand, the mesoscale model-based initial perturbation methods showed good detection rates and BSSs for intense rains. The MSV method showed a rapid growth in the ensemble spread of precipitation up to a forecast time of 6 h, which suggests suitability of the mesoscale SV for short-range EPSs, but the initial large growth of the perturbation did not last long. The performance of the MBD method was good for ensemble prediction of intense rain with a relatively small computing cost. The LET method showed similar characteristics to the MBD method, but the spread and growth rate were slightly smaller and the relative operating characteristic area skill score and BSS did not surpass those of MBD. These characteristic features of the five methods were confirmed by checking the evolution of the total energy norms and their growth rates. Characteristics of the initial perturbations obtained by four methods (GSV, MSV, MBD and LET) were examined for the case of a synoptic low-pressure system passing over eastern China. With GSV and MSV, the regions of large spread were near the low-pressure system, but with MSV, the distribution was more concentrated on the mesoscale disturbance. On the other hand, large-spread areas were observed southwest of the disturbance in MBD and LET. The horizontal pattern of LET perturbation was similar to that of MBD, but the amplitude of the LET perturbation reflected the observation density.

New Aspects of Probabilistic Forecast Verification Using Information Theory

NASA Astrophysics Data System (ADS)

Tödter, Julian; Ahrens, Bodo

2013-04-01

This work deals with information-theoretical methods in probabilistic forecast verification, particularly concerning ensemble forecasts. Recent findings concerning the "Ignorance Score" are shortly reviewed, then a consistent generalization to continuous forecasts is motivated. For ensemble-generated forecasts, the presented measures can be calculated exactly. The Brier Score (BS) and its generalizations to the multi-categorical Ranked Probability Score (RPS) and to the Continuous Ranked Probability Score (CRPS) are prominent verification measures for probabilistic forecasts. Particularly, their decompositions into measures quantifying the reliability, resolution and uncertainty of the forecasts are attractive. Information theory sets up a natural framework for forecast verification. Recently, it has been shown that the BS is a second-order approximation of the information-based Ignorance Score (IGN), which also contains easily interpretable components and can also be generalized to a ranked version (RIGN). Here, the IGN, its generalizations and decompositions are systematically discussed in analogy to the variants of the BS. Additionally, a Continuous Ranked IGN (CRIGN) is introduced in analogy to the CRPS. The useful properties of the conceptually appealing CRIGN are illustrated, together with an algorithm to evaluate its components reliability, resolution, and uncertainty for ensemble-generated forecasts. This algorithm can also be used to calculate the decomposition of the more traditional CRPS exactly. The applicability of the "new" measures is demonstrated in a small evaluation study of ensemble-based precipitation forecasts.

Identifying Optimal Measurement Subspace for the Ensemble Kalman Filter

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

Zhou, Ning; Huang, Zhenyu; Welch, Greg

2012-05-24

To reduce the computational load of the ensemble Kalman filter while maintaining its efficacy, an optimization algorithm based on the generalized eigenvalue decomposition method is proposed for identifying the most informative measurement subspace. When the number of measurements is large, the proposed algorithm can be used to make an effective tradeoff between computational complexity and estimation accuracy. This algorithm also can be extended to other Kalman filters for measurement subspace selection.

Design of an Evolutionary Approach for Intrusion Detection

PubMed Central

2013-01-01

A novel evolutionary approach is proposed for effective intrusion detection based on benchmark datasets. The proposed approach can generate a pool of noninferior individual solutions and ensemble solutions thereof. The generated ensembles can be used to detect the intrusions accurately. For intrusion detection problem, the proposed approach could consider conflicting objectives simultaneously like detection rate of each attack class, error rate, accuracy, diversity, and so forth. The proposed approach can generate a pool of noninferior solutions and ensembles thereof having optimized trade-offs values of multiple conflicting objectives. In this paper, a three-phase, approach is proposed to generate solutions to a simple chromosome design in the first phase. In the first phase, a Pareto front of noninferior individual solutions is approximated. In the second phase of the proposed approach, the entire solution set is further refined to determine effective ensemble solutions considering solution interaction. In this phase, another improved Pareto front of ensemble solutions over that of individual solutions is approximated. The ensemble solutions in improved Pareto front reported improved detection results based on benchmark datasets for intrusion detection. In the third phase, a combination method like majority voting method is used to fuse the predictions of individual solutions for determining prediction of ensemble solution. Benchmark datasets, namely, KDD cup 1999 and ISCX 2012 dataset, are used to demonstrate and validate the performance of the proposed approach for intrusion detection. The proposed approach can discover individual solutions and ensemble solutions thereof with a good support and a detection rate from benchmark datasets (in comparison with well-known ensemble methods like bagging and boosting). In addition, the proposed approach is a generalized classification approach that is applicable to the problem of any field having multiple conflicting objectives, and a dataset can be represented in the form of labelled instances in terms of its features. PMID:24376390

The multi-layer multi-configuration time-dependent Hartree method for bosons: theory, implementation, and applications.

PubMed

Cao, Lushuai; Krönke, Sven; Vendrell, Oriol; Schmelcher, Peter

2013-10-07

We develop the multi-layer multi-configuration time-dependent Hartree method for bosons (ML-MCTDHB), a variational numerically exact ab initio method for studying the quantum dynamics and stationary properties of general bosonic systems. ML-MCTDHB takes advantage of the permutation symmetry of identical bosons, which allows for investigations of the quantum dynamics from few to many-body systems. Moreover, the multi-layer feature enables ML-MCTDHB to describe mixed bosonic systems consisting of arbitrary many species. Multi-dimensional as well as mixed-dimensional systems can be accurately and efficiently simulated via the multi-layer expansion scheme. We provide a detailed account of the underlying theory and the corresponding implementation. We also demonstrate the superior performance by applying the method to the tunneling dynamics of bosonic ensembles in a one-dimensional double well potential, where a single-species bosonic ensemble of various correlation strengths and a weakly interacting two-species bosonic ensemble are considered.

Efficient and Unbiased Sampling of Biomolecular Systems in the Canonical Ensemble: A Review of Self-Guided Langevin Dynamics

PubMed Central

Wu, Xiongwu; Damjanovic, Ana; Brooks, Bernard R.

2013-01-01

This review provides a comprehensive description of the self-guided Langevin dynamics (SGLD) and the self-guided molecular dynamics (SGMD) methods and their applications. Example systems are included to provide guidance on optimal application of these methods in simulation studies. SGMD/SGLD has enhanced ability to overcome energy barriers and accelerate rare events to affordable time scales. It has been demonstrated that with moderate parameters, SGLD can routinely cross energy barriers of 20 kT at a rate that molecular dynamics (MD) or Langevin dynamics (LD) crosses 10 kT barriers. The core of these methods is the use of local averages of forces and momenta in a direct manner that can preserve the canonical ensemble. The use of such local averages results in methods where low frequency motion “borrows” energy from high frequency degrees of freedom when a barrier is approached and then returns that excess energy after a barrier is crossed. This self-guiding effect also results in an accelerated diffusion to enhance conformational sampling efficiency. The resulting ensemble with SGLD deviates in a small way from the canonical ensemble, and that deviation can be corrected with either an on-the-fly or a post processing reweighting procedure that provides an excellent canonical ensemble for systems with a limited number of accelerated degrees of freedom. Since reweighting procedures are generally not size extensive, a newer method, SGLDfp, uses local averages of both momenta and forces to preserve the ensemble without reweighting. The SGLDfp approach is size extensive and can be used to accelerate low frequency motion in large systems, or in systems with explicit solvent where solvent diffusion is also to be enhanced. Since these methods are direct and straightforward, they can be used in conjunction with many other sampling methods or free energy methods by simply replacing the integration of degrees of freedom that are normally sampled by MD or LD. PMID:23913991

From a structural average to the conformational ensemble of a DNA bulge

PubMed Central

Shi, Xuesong; Beauchamp, Kyle A.; Harbury, Pehr B.; Herschlag, Daniel

2014-01-01

Direct experimental measurements of conformational ensembles are critical for understanding macromolecular function, but traditional biophysical methods do not directly report the solution ensemble of a macromolecule. Small-angle X-ray scattering interferometry has the potential to overcome this limitation by providing the instantaneous distance distribution between pairs of gold-nanocrystal probes conjugated to a macromolecule in solution. Our X-ray interferometry experiments reveal an increasing bend angle of DNA duplexes with bulges of one, three, and five adenosine residues, consistent with previous FRET measurements, and further reveal an increasingly broad conformational ensemble with increasing bulge length. The distance distributions for the AAA bulge duplex (3A-DNA) with six different Au-Au pairs provide strong evidence against a simple elastic model in which fluctuations occur about a single conformational state. Instead, the measured distance distributions suggest a 3A-DNA ensemble with multiple conformational states predominantly across a region of conformational space with bend angles between 24 and 85 degrees and characteristic bend directions and helical twists and displacements. Additional X-ray interferometry experiments revealed perturbations to the ensemble from changes in ionic conditions and the bulge sequence, effects that can be understood in terms of electrostatic and stacking contributions to the ensemble and that demonstrate the sensitivity of X-ray interferometry. Combining X-ray interferometry ensemble data with molecular dynamics simulations gave atomic-level models of representative conformational states and of the molecular interactions that may shape the ensemble, and fluorescence measurements with 2-aminopurine-substituted 3A-DNA provided initial tests of these atomistic models. More generally, X-ray interferometry will provide powerful benchmarks for testing and developing computational methods. PMID:24706812

Improving Classification Performance through an Advanced Ensemble Based Heterogeneous Extreme Learning Machines.

PubMed

Abuassba, Adnan O M; Zhang, Dezheng; Luo, Xiong; Shaheryar, Ahmad; Ali, Hazrat

2017-01-01

Extreme Learning Machine (ELM) is a fast-learning algorithm for a single-hidden layer feedforward neural network (SLFN). It often has good generalization performance. However, there are chances that it might overfit the training data due to having more hidden nodes than needed. To address the generalization performance, we use a heterogeneous ensemble approach. We propose an Advanced ELM Ensemble (AELME) for classification, which includes Regularized-ELM, L 2 -norm-optimized ELM (ELML2), and Kernel-ELM. The ensemble is constructed by training a randomly chosen ELM classifier on a subset of training data selected through random resampling. The proposed AELM-Ensemble is evolved by employing an objective function of increasing diversity and accuracy among the final ensemble. Finally, the class label of unseen data is predicted using majority vote approach. Splitting the training data into subsets and incorporation of heterogeneous ELM classifiers result in higher prediction accuracy, better generalization, and a lower number of base classifiers, as compared to other models (Adaboost, Bagging, Dynamic ELM ensemble, data splitting ELM ensemble, and ELM ensemble). The validity of AELME is confirmed through classification on several real-world benchmark datasets.

Improving Classification Performance through an Advanced Ensemble Based Heterogeneous Extreme Learning Machines

PubMed Central

Abuassba, Adnan O. M.; Ali, Hazrat

2017-01-01

Extreme Learning Machine (ELM) is a fast-learning algorithm for a single-hidden layer feedforward neural network (SLFN). It often has good generalization performance. However, there are chances that it might overfit the training data due to having more hidden nodes than needed. To address the generalization performance, we use a heterogeneous ensemble approach. We propose an Advanced ELM Ensemble (AELME) for classification, which includes Regularized-ELM, L2-norm-optimized ELM (ELML2), and Kernel-ELM. The ensemble is constructed by training a randomly chosen ELM classifier on a subset of training data selected through random resampling. The proposed AELM-Ensemble is evolved by employing an objective function of increasing diversity and accuracy among the final ensemble. Finally, the class label of unseen data is predicted using majority vote approach. Splitting the training data into subsets and incorporation of heterogeneous ELM classifiers result in higher prediction accuracy, better generalization, and a lower number of base classifiers, as compared to other models (Adaboost, Bagging, Dynamic ELM ensemble, data splitting ELM ensemble, and ELM ensemble). The validity of AELME is confirmed through classification on several real-world benchmark datasets. PMID:28546808

Improving database enrichment through ensemble docking

NASA Astrophysics Data System (ADS)

Rao, Shashidhar; Sanschagrin, Paul C.; Greenwood, Jeremy R.; Repasky, Matthew P.; Sherman, Woody; Farid, Ramy

2008-09-01

While it may seem intuitive that using an ensemble of multiple conformations of a receptor in structure-based virtual screening experiments would necessarily yield improved enrichment of actives relative to using just a single receptor, it turns out that at least in the p38 MAP kinase model system studied here, a very large majority of all possible ensembles do not yield improved enrichment of actives. However, there are combinations of receptor structures that do lead to improved enrichment results. We present here a method to select the ensembles that produce the best enrichments that does not rely on knowledge of active compounds or sophisticated analyses of the 3D receptor structures. In the system studied here, the small fraction of ensembles of up to 3 receptors that do yield good enrichments of actives were identified by selecting ensembles that have the best mean GlideScore for the top 1% of the docked ligands in a database screen of actives and drug-like "decoy" ligands. Ensembles of two receptors identified using this mean GlideScore metric generally outperform single receptors, while ensembles of three receptors identified using this metric consistently give optimal enrichment factors in which, for example, 40% of the known actives outrank all the other ligands in the database.

Short ensembles: An Efficient Method for Discerning Climate-relevant Sensitivities in Atmospheric General Circulation Models

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

Wan, Hui; Rasch, Philip J.; Zhang, Kai

2014-09-08

This paper explores the feasibility of an experimentation strategy for investigating sensitivities in fast components of atmospheric general circulation models. The basic idea is to replace the traditional serial-in-time long-term climate integrations by representative ensembles of shorter simulations. The key advantage of the proposed method lies in its efficiency: since fewer days of simulation are needed, the computational cost is less, and because individual realizations are independent and can be integrated simultaneously, the new dimension of parallelism can dramatically reduce the turnaround time in benchmark tests, sensitivities studies, and model tuning exercises. The strategy is not appropriate for exploring sensitivitymore » of all model features, but it is very effective in many situations. Two examples are presented using the Community Atmosphere Model version 5. The first example demonstrates that the method is capable of characterizing the model cloud and precipitation sensitivity to time step length. A nudging technique is also applied to an additional set of simulations to help understand the contribution of physics-dynamics interaction to the detected time step sensitivity. In the second example, multiple empirical parameters related to cloud microphysics and aerosol lifecycle are perturbed simultaneously in order to explore which parameters have the largest impact on the simulated global mean top-of-atmosphere radiation balance. Results show that in both examples, short ensembles are able to correctly reproduce the main signals of model sensitivities revealed by traditional long-term climate simulations for fast processes in the climate system. The efficiency of the ensemble method makes it particularly useful for the development of high-resolution, costly and complex climate models.« less

Quasi-static ensemble variational data assimilation: a theoretical and numerical study with the iterative ensemble Kalman smoother

NASA Astrophysics Data System (ADS)

Fillion, Anthony; Bocquet, Marc; Gratton, Serge

2018-04-01

The analysis in nonlinear variational data assimilation is the solution of a non-quadratic minimization. Thus, the analysis efficiency relies on its ability to locate a global minimum of the cost function. If this minimization uses a Gauss-Newton (GN) method, it is critical for the starting point to be in the attraction basin of a global minimum. Otherwise the method may converge to a local extremum, which degrades the analysis. With chaotic models, the number of local extrema often increases with the temporal extent of the data assimilation window, making the former condition harder to satisfy. This is unfortunate because the assimilation performance also increases with this temporal extent. However, a quasi-static (QS) minimization may overcome these local extrema. It accomplishes this by gradually injecting the observations in the cost function. This method was introduced by Pires et al. (1996) in a 4D-Var context. We generalize this approach to four-dimensional strong-constraint nonlinear ensemble variational (EnVar) methods, which are based on both a nonlinear variational analysis and the propagation of dynamical error statistics via an ensemble. This forces one to consider the cost function minimizations in the broader context of cycled data assimilation algorithms. We adapt this QS approach to the iterative ensemble Kalman smoother (IEnKS), an exemplar of nonlinear deterministic four-dimensional EnVar methods. Using low-order models, we quantify the positive impact of the QS approach on the IEnKS, especially for long data assimilation windows. We also examine the computational cost of QS implementations and suggest cheaper algorithms.

Neuro-fuzzy decoding of sensory information from ensembles of simultaneously recorded dorsal root ganglion neurons for functional electrical stimulation applications

NASA Astrophysics Data System (ADS)

Rigosa, J.; Weber, D. J.; Prochazka, A.; Stein, R. B.; Micera, S.

2011-08-01

Functional electrical stimulation (FES) is used to improve motor function after injury to the central nervous system. Some FES systems use artificial sensors to switch between finite control states. To optimize FES control of the complex behavior of the musculo-skeletal system in activities of daily life, it is highly desirable to implement feedback control. In theory, sensory neural signals could provide the required control signals. Recent studies have demonstrated the feasibility of deriving limb-state estimates from the firing rates of primary afferent neurons recorded in dorsal root ganglia (DRG). These studies used multiple linear regression (MLR) methods to generate estimates of limb position and velocity based on a weighted sum of firing rates in an ensemble of simultaneously recorded DRG neurons. The aim of this study was to test whether the use of a neuro-fuzzy (NF) algorithm (the generalized dynamic fuzzy neural networks (GD-FNN)) could improve the performance, robustness and ability to generalize from training to test sets compared to the MLR technique. NF and MLR decoding methods were applied to ensemble DRG recordings obtained during passive and active limb movements in anesthetized and freely moving cats. The GD-FNN model provided more accurate estimates of limb state and generalized better to novel movement patterns. Future efforts will focus on implementing these neural recording and decoding methods in real time to provide closed-loop control of FES using the information extracted from sensory neurons.

Time-dependent generalized Gibbs ensembles in open quantum systems

NASA Astrophysics Data System (ADS)

Lange, Florian; Lenarčič, Zala; Rosch, Achim

2018-04-01

Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.

Using Support Vector Machine Ensembles for Target Audience Classification on Twitter

PubMed Central

Lo, Siaw Ling; Chiong, Raymond; Cornforth, David

2015-01-01

The vast amount and diversity of the content shared on social media can pose a challenge for any business wanting to use it to identify potential customers. In this paper, our aim is to investigate the use of both unsupervised and supervised learning methods for target audience classification on Twitter with minimal annotation efforts. Topic domains were automatically discovered from contents shared by followers of an account owner using Twitter Latent Dirichlet Allocation (LDA). A Support Vector Machine (SVM) ensemble was then trained using contents from different account owners of the various topic domains identified by Twitter LDA. Experimental results show that the methods presented are able to successfully identify a target audience with high accuracy. In addition, we show that using a statistical inference approach such as bootstrapping in over-sampling, instead of using random sampling, to construct training datasets can achieve a better classifier in an SVM ensemble. We conclude that such an ensemble system can take advantage of data diversity, which enables real-world applications for differentiating prospective customers from the general audience, leading to business advantage in the crowded social media space. PMID:25874768

Using support vector machine ensembles for target audience classification on Twitter.

PubMed

Lo, Siaw Ling; Chiong, Raymond; Cornforth, David

2015-01-01

The vast amount and diversity of the content shared on social media can pose a challenge for any business wanting to use it to identify potential customers. In this paper, our aim is to investigate the use of both unsupervised and supervised learning methods for target audience classification on Twitter with minimal annotation efforts. Topic domains were automatically discovered from contents shared by followers of an account owner using Twitter Latent Dirichlet Allocation (LDA). A Support Vector Machine (SVM) ensemble was then trained using contents from different account owners of the various topic domains identified by Twitter LDA. Experimental results show that the methods presented are able to successfully identify a target audience with high accuracy. In addition, we show that using a statistical inference approach such as bootstrapping in over-sampling, instead of using random sampling, to construct training datasets can achieve a better classifier in an SVM ensemble. We conclude that such an ensemble system can take advantage of data diversity, which enables real-world applications for differentiating prospective customers from the general audience, leading to business advantage in the crowded social media space.

An Improved Ensemble Learning Method for Classifying High-Dimensional and Imbalanced Biomedicine Data.

PubMed

Yu, Hualong; Ni, Jun

2014-01-01

Training classifiers on skewed data can be technically challenging tasks, especially if the data is high-dimensional simultaneously, the tasks can become more difficult. In biomedicine field, skewed data type often appears. In this study, we try to deal with this problem by combining asymmetric bagging ensemble classifier (asBagging) that has been presented in previous work and an improved random subspace (RS) generation strategy that is called feature subspace (FSS). Specifically, FSS is a novel method to promote the balance level between accuracy and diversity of base classifiers in asBagging. In view of the strong generalization capability of support vector machine (SVM), we adopt it to be base classifier. Extensive experiments on four benchmark biomedicine data sets indicate that the proposed ensemble learning method outperforms many baseline approaches in terms of Accuracy, F-measure, G-mean and AUC evaluation criterions, thus it can be regarded as an effective and efficient tool to deal with high-dimensional and imbalanced biomedical data.

Hyper-Parallel Tempering Monte Carlo Method and It's Applications

NASA Astrophysics Data System (ADS)

Yan, Qiliang; de Pablo, Juan

2000-03-01

A new generalized hyper-parallel tempering Monte Carlo molecular simulation method is presented for study of complex fluids. The method is particularly useful for simulation of many-molecule complex systems, where rough energy landscapes and inherently long characteristic relaxation times can pose formidable obstacles to effective sampling of relevant regions of configuration space. The method combines several key elements from expanded ensemble formalisms, parallel-tempering, open ensemble simulations, configurational bias techniques, and histogram reweighting analysis of results. It is found to accelerate significantly the diffusion of a complex system through phase-space. In this presentation, we demonstrate the effectiveness of the new method by implementing it in grand canonical ensembles for a Lennard-Jones fluid, for the restricted primitive model of electrolyte solutions (RPM), and for polymer solutions and blends. Our results indicate that the new algorithm is capable of overcoming the large free energy barriers associated with phase transitions, thereby greatly facilitating the simulation of coexistence properties. It is also shown that the method can be orders of magnitude more efficient than previously available techniques. More importantly, the method is relatively simple and can be incorporated into existing simulation codes with minor efforts.

Multidimensional generalized-ensemble algorithms for complex systems.

PubMed

Mitsutake, Ayori; Okamoto, Yuko

2009-06-07

We give general formulations of the multidimensional multicanonical algorithm, simulated tempering, and replica-exchange method. We generalize the original potential energy function E(0) by adding any physical quantity V of interest as a new energy term. These multidimensional generalized-ensemble algorithms then perform a random walk not only in E(0) space but also in V space. Among the three algorithms, the replica-exchange method is the easiest to perform because the weight factor is just a product of regular Boltzmann-like factors, while the weight factors for the multicanonical algorithm and simulated tempering are not a priori known. We give a simple procedure for obtaining the weight factors for these two latter algorithms, which uses a short replica-exchange simulation and the multiple-histogram reweighting techniques. As an example of applications of these algorithms, we have performed a two-dimensional replica-exchange simulation and a two-dimensional simulated-tempering simulation using an alpha-helical peptide system. From these simulations, we study the helix-coil transitions of the peptide in gas phase and in aqueous solution.

Implementation of unsteady sampling procedures for the parallel direct simulation Monte Carlo method

NASA Astrophysics Data System (ADS)

Cave, H. M.; Tseng, K.-C.; Wu, J.-S.; Jermy, M. C.; Huang, J.-C.; Krumdieck, S. P.

2008-06-01

An unsteady sampling routine for a general parallel direct simulation Monte Carlo method called PDSC is introduced, allowing the simulation of time-dependent flow problems in the near continuum range. A post-processing procedure called DSMC rapid ensemble averaging method (DREAM) is developed to improve the statistical scatter in the results while minimising both memory and simulation time. This method builds an ensemble average of repeated runs over small number of sampling intervals prior to the sampling point of interest by restarting the flow using either a Maxwellian distribution based on macroscopic properties for near equilibrium flows (DREAM-I) or output instantaneous particle data obtained by the original unsteady sampling of PDSC for strongly non-equilibrium flows (DREAM-II). The method is validated by simulating shock tube flow and the development of simple Couette flow. Unsteady PDSC is found to accurately predict the flow field in both cases with significantly reduced run-times over single processor code and DREAM greatly reduces the statistical scatter in the results while maintaining accurate particle velocity distributions. Simulations are then conducted of two applications involving the interaction of shocks over wedges. The results of these simulations are compared to experimental data and simulations from the literature where there these are available. In general, it was found that 10 ensembled runs of DREAM processing could reduce the statistical uncertainty in the raw PDSC data by 2.5-3.3 times, based on the limited number of cases in the present study.

Generalized thermalization for integrable system under quantum quench.

PubMed

Muralidharan, Sushruth; Lochan, Kinjalk; Shankaranarayanan, S

2018-01-01

We investigate equilibration and generalized thermalization of the quantum Harmonic chain under local quantum quench. The quench action we consider is connecting two disjoint harmonic chains of different sizes and the system jumps between two integrable settings. We verify the validity of the generalized Gibbs ensemble description for this infinite-dimensional Hilbert space system and also identify equilibration between the subsystems as in classical systems. Using Bogoliubov transformations, we show that the eigenstates of the system prior to the quench evolve toward the Gibbs Generalized Ensemble description. Eigenstates that are more delocalized (in the sense of inverse participation ratio) prior to the quench, tend to equilibrate more rapidly. Further, through the phase space properties of a generalized Gibbs ensemble and the strength of stimulated emission, we identify the necessary criterion on the initial states for such relaxation at late times and also find out the states that would potentially not be described by the generalized Gibbs ensemble description.

Novel forecasting approaches using combination of machine learning and statistical models for flood susceptibility mapping.

PubMed

Shafizadeh-Moghadam, Hossein; Valavi, Roozbeh; Shahabi, Himan; Chapi, Kamran; Shirzadi, Ataollah

2018-07-01

In this research, eight individual machine learning and statistical models are implemented and compared, and based on their results, seven ensemble models for flood susceptibility assessment are introduced. The individual models included artificial neural networks, classification and regression trees, flexible discriminant analysis, generalized linear model, generalized additive model, boosted regression trees, multivariate adaptive regression splines, and maximum entropy, and the ensemble models were Ensemble Model committee averaging (EMca), Ensemble Model confidence interval Inferior (EMciInf), Ensemble Model confidence interval Superior (EMciSup), Ensemble Model to estimate the coefficient of variation (EMcv), Ensemble Model to estimate the mean (EMmean), Ensemble Model to estimate the median (EMmedian), and Ensemble Model based on weighted mean (EMwmean). The data set covered 201 flood events in the Haraz watershed (Mazandaran province in Iran) and 10,000 randomly selected non-occurrence points. Among the individual models, the Area Under the Receiver Operating Characteristic (AUROC), which showed the highest value, belonged to boosted regression trees (0.975) and the lowest value was recorded for generalized linear model (0.642). On the other hand, the proposed EMmedian resulted in the highest accuracy (0.976) among all models. In spite of the outstanding performance of some models, nevertheless, variability among the prediction of individual models was considerable. Therefore, to reduce uncertainty, creating more generalizable, more stable, and less sensitive models, ensemble forecasting approaches and in particular the EMmedian is recommended for flood susceptibility assessment. Copyright © 2018 Elsevier Ltd. All rights reserved.

Combined Monte Carlo/torsion-angle molecular dynamics for ensemble modeling of proteins, nucleic acids and carbohydrates.

PubMed

Zhang, Weihong; Howell, Steven C; Wright, David W; Heindel, Andrew; Qiu, Xiangyun; Chen, Jianhan; Curtis, Joseph E

2017-05-01

We describe a general method to use Monte Carlo simulation followed by torsion-angle molecular dynamics simulations to create ensembles of structures to model a wide variety of soft-matter biological systems. Our particular emphasis is focused on modeling low-resolution small-angle scattering and reflectivity structural data. We provide examples of this method applied to HIV-1 Gag protein and derived fragment proteins, TraI protein, linear B-DNA, a nucleosome core particle, and a glycosylated monoclonal antibody. This procedure will enable a large community of researchers to model low-resolution experimental data with greater accuracy by using robust physics based simulation and sampling methods which are a significant improvement over traditional methods used to interpret such data. Published by Elsevier Inc.

Effect of land model ensemble versus coupled model ensemble on the simulation of precipitation climatology and variability

NASA Astrophysics Data System (ADS)

Wei, Jiangfeng; Dirmeyer, Paul A.; Yang, Zong-Liang; Chen, Haishan

2017-10-01

Through a series of model simulations with an atmospheric general circulation model coupled to three different land surface models, this study investigates the impacts of land model ensembles and coupled model ensemble on precipitation simulation. It is found that coupling an ensemble of land models to an atmospheric model has a very minor impact on the improvement of precipitation climatology and variability, but a simple ensemble average of the precipitation from three individually coupled land-atmosphere models produces better results, especially for precipitation variability. The generally weak impact of land processes on precipitation should be the main reason that the land model ensembles do not improve precipitation simulation. However, if there are big biases in the land surface model or land surface data set, correcting them could improve the simulated climate, especially for well-constrained regional climate simulations.

Instanton approach to large N Harish-Chandra-Itzykson-Zuber integrals.

PubMed

Bun, J; Bouchaud, J P; Majumdar, S N; Potters, M

2014-08-15

We reconsider the large N asymptotics of Harish-Chandra-Itzykson-Zuber integrals. We provide, using Dyson's Brownian motion and the method of instantons, an alternative, transparent derivation of the Matytsin formalism for the unitary case. Our method is easily generalized to the orthogonal and symplectic ensembles. We obtain an explicit solution of Matytsin's equations in the case of Wigner matrices, as well as a general expansion method in the dilute limit, when the spectrum of eigenvalues spreads over very wide regions.

Comparison of numerical weather prediction based deterministic and probabilistic wind resource assessment methods

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

Zhang, Jie; Draxl, Caroline; Hopson, Thomas

Numerical weather prediction (NWP) models have been widely used for wind resource assessment. Model runs with higher spatial resolution are generally more accurate, yet extremely computational expensive. An alternative approach is to use data generated by a low resolution NWP model, in conjunction with statistical methods. In order to analyze the accuracy and computational efficiency of different types of NWP-based wind resource assessment methods, this paper performs a comparison of three deterministic and probabilistic NWP-based wind resource assessment methodologies: (i) a coarse resolution (0.5 degrees x 0.67 degrees) global reanalysis data set, the Modern-Era Retrospective Analysis for Research and Applicationsmore » (MERRA); (ii) an analog ensemble methodology based on the MERRA, which provides both deterministic and probabilistic predictions; and (iii) a fine resolution (2-km) NWP data set, the Wind Integration National Dataset (WIND) Toolkit, based on the Weather Research and Forecasting model. Results show that: (i) as expected, the analog ensemble and WIND Toolkit perform significantly better than MERRA confirming their ability to downscale coarse estimates; (ii) the analog ensemble provides the best estimate of the multi-year wind distribution at seven of the nine sites, while the WIND Toolkit is the best at one site; (iii) the WIND Toolkit is more accurate in estimating the distribution of hourly wind speed differences, which characterizes the wind variability, at five of the available sites, with the analog ensemble being best at the remaining four locations; and (iv) the analog ensemble computational cost is negligible, whereas the WIND Toolkit requires large computational resources. Future efforts could focus on the combination of the analog ensemble with intermediate resolution (e.g., 10-15 km) NWP estimates, to considerably reduce the computational burden, while providing accurate deterministic estimates and reliable probabilistic assessments.« less

Surface-Tension Replica-Exchange Molecular Dynamics Method for Enhanced Sampling of Biological Membrane Systems.

PubMed

Mori, Takaharu; Jung, Jaewoon; Sugita, Yuji

2013-12-10

Conformational sampling is fundamentally important for simulating complex biomolecular systems. The generalized-ensemble algorithm, especially the temperature replica-exchange molecular dynamics method (T-REMD), is one of the most powerful methods to explore structures of biomolecules such as proteins, nucleic acids, carbohydrates, and also of lipid membranes. T-REMD simulations have focused on soluble proteins rather than membrane proteins or lipid bilayers, because explicit membranes do not keep their structural integrity at high temperature. Here, we propose a new generalized-ensemble algorithm for membrane systems, which we call the surface-tension REMD method. Each replica is simulated in the NPγT ensemble, and surface tensions in a pair of replicas are exchanged at certain intervals to enhance conformational sampling of the target membrane system. We test the method on two biological membrane systems: a fully hydrated DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine) lipid bilayer and a WALP23-POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) membrane system. During these simulations, a random walk in surface tension space is realized. Large-scale lateral deformation (shrinking and stretching) of the membranes takes place in all of the replicas without collapse of the lipid bilayer structure. There is accelerated lateral diffusion of DPPC lipid molecules compared with conventional MD simulation, and a much wider range of tilt angle of the WALP23 peptide is sampled due to large deformation of the POPC lipid bilayer and through peptide-lipid interactions. Our method could be applicable to a wide variety of biological membrane systems.

A brief history of the introduction of generalized ensembles to Markov chain Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Berg, Bernd A.

2017-03-01

The most efficient weights for Markov chain Monte Carlo calculations of physical observables are not necessarily those of the canonical ensemble. Generalized ensembles, which do not exist in nature but can be simulated on computers, lead often to a much faster convergence. In particular, they have been used for simulations of first order phase transitions and for simulations of complex systems in which conflicting constraints lead to a rugged free energy landscape. Starting off with the Metropolis algorithm and Hastings' extension, I present a minireview which focuses on the explosive use of generalized ensembles in the early 1990s. Illustrations are given, which range from spin models to peptides.

Ensemble training to improve recognition using 2D ear

NASA Astrophysics Data System (ADS)

Middendorff, Christopher; Bowyer, Kevin W.

2009-05-01

The ear has gained popularity as a biometric feature due to the robustness of the shape over time and across emotional expression. Popular methods of ear biometrics analyze the ear as a whole, leaving these methods vulnerable to error due to occlusion. Many researchers explore ear recognition using an ensemble, but none present a method for designing the individual parts that comprise the ensemble. In this work, we introduce a method of modifying the ensemble shapes to improve performance. We determine how different properties of an ensemble training system can affect overall performance. We show that ensembles built from small parts will outperform ensembles built with larger parts, and that incorporating a large number of parts improves the performance of the ensemble.

Syndrome-source-coding and its universal generalization. [error correcting codes for data compression

NASA Technical Reports Server (NTRS)

Ancheta, T. C., Jr.

1976-01-01

A method of using error-correcting codes to obtain data compression, called syndrome-source-coding, is described in which the source sequence is treated as an error pattern whose syndrome forms the compressed data. It is shown that syndrome-source-coding can achieve arbitrarily small distortion with the number of compressed digits per source digit arbitrarily close to the entropy of a binary memoryless source. A 'universal' generalization of syndrome-source-coding is formulated which provides robustly effective distortionless coding of source ensembles. Two examples are given, comparing the performance of noiseless universal syndrome-source-coding to (1) run-length coding and (2) Lynch-Davisson-Schalkwijk-Cover universal coding for an ensemble of binary memoryless sources.

Total probabilities of ensemble runoff forecasts

NASA Astrophysics Data System (ADS)

Olav Skøien, Jon; Bogner, Konrad; Salamon, Peter; Smith, Paul; Pappenberger, Florian

2017-04-01

Ensemble forecasting has a long history from meteorological modelling, as an indication of the uncertainty of the forecasts. However, it is necessary to calibrate and post-process the ensembles as the they often exhibit both bias and dispersion errors. Two of the most common methods for this are Bayesian Model Averaging (Raftery et al., 2005) and Ensemble Model Output Statistics (EMOS) (Gneiting et al., 2005). There are also methods for regionalizing these methods (Berrocal et al., 2007) and for incorporating the correlation between lead times (Hemri et al., 2013). Engeland and Steinsland Engeland and Steinsland (2014) developed a framework which can estimate post-processing parameters varying in space and time, while giving a spatially and temporally consistent output. However, their method is computationally complex for our larger number of stations, which makes it unsuitable for our purpose. Our post-processing method of the ensembles is developed in the framework of the European Flood Awareness System (EFAS - http://www.efas.eu), where we are making forecasts for whole Europe, and based on observations from around 700 catchments. As the target is flood forecasting, we are also more interested in improving the forecast skill for high-flows rather than in a good prediction of the entire flow regime. EFAS uses a combination of ensemble forecasts and deterministic forecasts from different meteorological forecasters to force a distributed hydrologic model and to compute runoff ensembles for each river pixel within the model domain. Instead of showing the mean and the variability of each forecast ensemble individually, we will now post-process all model outputs to estimate the total probability, the post-processed mean and uncertainty of all ensembles. The post-processing parameters are first calibrated for each calibration location, but we are adding a spatial penalty in the calibration process to force a spatial correlation of the parameters. The penalty takes distance, stream-connectivity and size of the catchment areas into account. This can in some cases have a slight negative impact on the calibration error, but avoids large differences between parameters of nearby locations, whether stream connected or not. The spatial calibration also makes it easier to interpolate the post-processing parameters to uncalibrated locations. We also look into different methods for handling the non-normal distributions of runoff data and the effect of different data transformations on forecasts skills in general and for floods in particular. Berrocal, V. J., Raftery, A. E. and Gneiting, T.: Combining Spatial Statistical and Ensemble Information in Probabilistic Weather Forecasts, Mon. Weather Rev., 135(4), 1386-1402, doi:10.1175/MWR3341.1, 2007. Engeland, K. and Steinsland, I.: Probabilistic postprocessing models for flow forecasts for a system of catchments and several lead times, Water Resour. Res., 50(1), 182-197, doi:10.1002/2012WR012757, 2014. Gneiting, T., Raftery, A. E., Westveld, A. H. and Goldman, T.: Calibrated Probabilistic Forecasting Using Ensemble Model Output Statistics and Minimum CRPS Estimation, Mon. Weather Rev., 133(5), 1098-1118, doi:10.1175/MWR2904.1, 2005. Hemri, S., Fundel, F. and Zappa, M.: Simultaneous calibration of ensemble river flow predictions over an entire range of lead times, Water Resour. Res., 49(10), 6744-6755, doi:10.1002/wrcr.20542, 2013. Raftery, A. E., Gneiting, T., Balabdaoui, F. and Polakowski, M.: Using Bayesian Model Averaging to Calibrate Forecast Ensembles, Mon. Weather Rev., 133(5), 1155-1174, doi:10.1175/MWR2906.1, 2005.

From climate model ensembles to climate change impacts and adaptation: A case study of water resource management in the southwest of England

NASA Astrophysics Data System (ADS)

Lopez, Ana; Fung, Fai; New, Mark; Watts, Glenn; Weston, Alan; Wilby, Robert L.

2009-08-01

The majority of climate change impacts and adaptation studies so far have been based on at most a few deterministic realizations of future climate, usually representing different emissions scenarios. Large ensembles of climate models are increasingly available either as ensembles of opportunity or perturbed physics ensembles, providing a wealth of additional data that is potentially useful for improving adaptation strategies to climate change. Because of the novelty of this ensemble information, there is little previous experience of practical applications or of the added value of this information for impacts and adaptation decision making. This paper evaluates the value of perturbed physics ensembles of climate models for understanding and planning public water supply under climate change. We deliberately select water resource models that are already used by water supply companies and regulators on the assumption that uptake of information from large ensembles of climate models will be more likely if it does not involve significant investment in new modeling tools and methods. We illustrate the methods with a case study on the Wimbleball water resource zone in the southwest of England. This zone is sufficiently simple to demonstrate the utility of the approach but with enough complexity to allow a variety of different decisions to be made. Our research shows that the additional information contained in the climate model ensemble provides a better understanding of the possible ranges of future conditions, compared to the use of single-model scenarios. Furthermore, with careful presentation, decision makers will find the results from large ensembles of models more accessible and be able to more easily compare the merits of different management options and the timing of different adaptation. The overhead in additional time and expertise for carrying out the impacts analysis will be justified by the increased quality of the decision-making process. We remark that even though we have focused our study on a water resource system in the United Kingdom, our conclusions about the added value of climate model ensembles in guiding adaptation decisions can be generalized to other sectors and geographical regions.

A new transform for the analysis of complex fractionated atrial electrograms

PubMed Central

2011-01-01

Background Representation of independent biophysical sources using Fourier analysis can be inefficient because the basis is sinusoidal and general. When complex fractionated atrial electrograms (CFAE) are acquired during atrial fibrillation (AF), the electrogram morphology depends on the mix of distinct nonsinusoidal generators. Identification of these generators using efficient methods of representation and comparison would be useful for targeting catheter ablation sites to prevent arrhythmia reinduction. Method A data-driven basis and transform is described which utilizes the ensemble average of signal segments to identify and distinguish CFAE morphologic components and frequencies. Calculation of the dominant frequency (DF) of actual CFAE, and identification of simulated independent generator frequencies and morphologies embedded in CFAE, is done using a total of 216 recordings from 10 paroxysmal and 10 persistent AF patients. The transform is tested versus Fourier analysis to detect spectral components in the presence of phase noise and interference. Correspondence is shown between ensemble basis vectors of highest power and corresponding synthetic drivers embedded in CFAE. Results The ensemble basis is orthogonal, and efficient for representation of CFAE components as compared with Fourier analysis (p ≤ 0.002). When three synthetic drivers with additive phase noise and interference were decomposed, the top three peaks in the ensemble power spectrum corresponded to the driver frequencies more closely as compared with top Fourier power spectrum peaks (p ≤ 0.005). The synthesized drivers with phase noise and interference were extractable from their corresponding ensemble basis with a mean error of less than 10%. Conclusions The new transform is able to efficiently identify CFAE features using DF calculation and by discerning morphologic differences. Unlike the Fourier transform method, it does not distort CFAE signals prior to analysis, and is relatively robust to jitter in periodic events. Thus the ensemble method can provide a useful alternative for quantitative characterization of CFAE during clinical study. PMID:21569421

An information-theoretical perspective on weighted ensemble forecasts

NASA Astrophysics Data System (ADS)

Weijs, Steven V.; van de Giesen, Nick

2013-08-01

This paper presents an information-theoretical method for weighting ensemble forecasts with new information. Weighted ensemble forecasts can be used to adjust the distribution that an existing ensemble of time series represents, without modifying the values in the ensemble itself. The weighting can, for example, add new seasonal forecast information in an existing ensemble of historically measured time series that represents climatic uncertainty. A recent article in this journal compared several methods to determine the weights for the ensemble members and introduced the pdf-ratio method. In this article, a new method, the minimum relative entropy update (MRE-update), is presented. Based on the principle of minimum discrimination information, an extension of the principle of maximum entropy (POME), the method ensures that no more information is added to the ensemble than is present in the forecast. This is achieved by minimizing relative entropy, with the forecast information imposed as constraints. From this same perspective, an information-theoretical view on the various weighting methods is presented. The MRE-update is compared with the existing methods and the parallels with the pdf-ratio method are analysed. The paper provides a new, information-theoretical justification for one version of the pdf-ratio method that turns out to be equivalent to the MRE-update. All other methods result in sets of ensemble weights that, seen from the information-theoretical perspective, add either too little or too much (i.e. fictitious) information to the ensemble.

A new method for determining the optimal lagged ensemble

PubMed Central

DelSole, T.; Tippett, M. K.; Pegion, K.

2017-01-01

Abstract We propose a general methodology for determining the lagged ensemble that minimizes the mean square forecast error. The MSE of a lagged ensemble is shown to depend only on a quantity called the cross‐lead error covariance matrix, which can be estimated from a short hindcast data set and parameterized in terms of analytic functions of time. The resulting parameterization allows the skill of forecasts to be evaluated for an arbitrary ensemble size and initialization frequency. Remarkably, the parameterization also can estimate the MSE of a burst ensemble simply by taking the limit of an infinitely small interval between initialization times. This methodology is applied to forecasts of the Madden Julian Oscillation (MJO) from version 2 of the Climate Forecast System version 2 (CFSv2). For leads greater than a week, little improvement is found in the MJO forecast skill when ensembles larger than 5 days are used or initializations greater than 4 times per day. We find that if the initialization frequency is too infrequent, important structures of the lagged error covariance matrix are lost. Lastly, we demonstrate that the forecast error at leads ≥10 days can be reduced by optimally weighting the lagged ensemble members. The weights are shown to depend only on the cross‐lead error covariance matrix. While the methodology developed here is applied to CFSv2, the technique can be easily adapted to other forecast systems. PMID:28580050

Ensemble flare forecasting: using numerical weather prediction techniques to improve space weather operations

NASA Astrophysics Data System (ADS)

Murray, S.; Guerra, J. A.

2017-12-01

One essential component of operational space weather forecasting is the prediction of solar flares. Early flare forecasting work focused on statistical methods based on historical flaring rates, but more complex machine learning methods have been developed in recent years. A multitude of flare forecasting methods are now available, however it is still unclear which of these methods performs best, and none are substantially better than climatological forecasts. Current operational space weather centres cannot rely on automated methods, and generally use statistical forecasts with a little human intervention. Space weather researchers are increasingly looking towards methods used in terrestrial weather to improve current forecasting techniques. Ensemble forecasting has been used in numerical weather prediction for many years as a way to combine different predictions in order to obtain a more accurate result. It has proved useful in areas such as magnetospheric modelling and coronal mass ejection arrival analysis, however has not yet been implemented in operational flare forecasting. Here we construct ensemble forecasts for major solar flares by linearly combining the full-disk probabilistic forecasts from a group of operational forecasting methods (ASSA, ASAP, MAG4, MOSWOC, NOAA, and Solar Monitor). Forecasts from each method are weighted by a factor that accounts for the method's ability to predict previous events, and several performance metrics (both probabilistic and categorical) are considered. The results provide space weather forecasters with a set of parameters (combination weights, thresholds) that allow them to select the most appropriate values for constructing the 'best' ensemble forecast probability value, according to the performance metric of their choice. In this way different forecasts can be made to fit different end-user needs.

Ensemble Methods for MiRNA Target Prediction from Expression Data.

PubMed

Le, Thuc Duy; Zhang, Junpeng; Liu, Lin; Li, Jiuyong

2015-01-01

microRNAs (miRNAs) are short regulatory RNAs that are involved in several diseases, including cancers. Identifying miRNA functions is very important in understanding disease mechanisms and determining the efficacy of drugs. An increasing number of computational methods have been developed to explore miRNA functions by inferring the miRNA-mRNA regulatory relationships from data. Each of the methods is developed based on some assumptions and constraints, for instance, assuming linear relationships between variables. For such reasons, computational methods are often subject to the problem of inconsistent performance across different datasets. On the other hand, ensemble methods integrate the results from individual methods and have been proved to outperform each of their individual component methods in theory. In this paper, we investigate the performance of some ensemble methods over the commonly used miRNA target prediction methods. We apply eight different popular miRNA target prediction methods to three cancer datasets, and compare their performance with the ensemble methods which integrate the results from each combination of the individual methods. The validation results using experimentally confirmed databases show that the results of the ensemble methods complement those obtained by the individual methods and the ensemble methods perform better than the individual methods across different datasets. The ensemble method, Pearson+IDA+Lasso, which combines methods in different approaches, including a correlation method, a causal inference method, and a regression method, is the best performed ensemble method in this study. Further analysis of the results of this ensemble method shows that the ensemble method can obtain more targets which could not be found by any of the single methods, and the discovered targets are more statistically significant and functionally enriched. The source codes, datasets, miRNA target predictions by all methods, and the ground truth for validation are available in the Supplementary materials.

Ensemble Methods for MiRNA Target Prediction from Expression Data

PubMed Central

Le, Thuc Duy; Zhang, Junpeng; Liu, Lin; Li, Jiuyong

2015-01-01

Background microRNAs (miRNAs) are short regulatory RNAs that are involved in several diseases, including cancers. Identifying miRNA functions is very important in understanding disease mechanisms and determining the efficacy of drugs. An increasing number of computational methods have been developed to explore miRNA functions by inferring the miRNA-mRNA regulatory relationships from data. Each of the methods is developed based on some assumptions and constraints, for instance, assuming linear relationships between variables. For such reasons, computational methods are often subject to the problem of inconsistent performance across different datasets. On the other hand, ensemble methods integrate the results from individual methods and have been proved to outperform each of their individual component methods in theory. Results In this paper, we investigate the performance of some ensemble methods over the commonly used miRNA target prediction methods. We apply eight different popular miRNA target prediction methods to three cancer datasets, and compare their performance with the ensemble methods which integrate the results from each combination of the individual methods. The validation results using experimentally confirmed databases show that the results of the ensemble methods complement those obtained by the individual methods and the ensemble methods perform better than the individual methods across different datasets. The ensemble method, Pearson+IDA+Lasso, which combines methods in different approaches, including a correlation method, a causal inference method, and a regression method, is the best performed ensemble method in this study. Further analysis of the results of this ensemble method shows that the ensemble method can obtain more targets which could not be found by any of the single methods, and the discovered targets are more statistically significant and functionally enriched. The source codes, datasets, miRNA target predictions by all methods, and the ground truth for validation are available in the Supplementary materials. PMID:26114448

Entropy of network ensembles

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra

2009-03-01

In this paper we generalize the concept of random networks to describe network ensembles with nontrivial features by a statistical mechanics approach. This framework is able to describe undirected and directed network ensembles as well as weighted network ensembles. These networks might have nontrivial community structure or, in the case of networks embedded in a given space, they might have a link probability with a nontrivial dependence on the distance between the nodes. These ensembles are characterized by their entropy, which evaluates the cardinality of networks in the ensemble. In particular, in this paper we define and evaluate the structural entropy, i.e., the entropy of the ensembles of undirected uncorrelated simple networks with given degree sequence. We stress the apparent paradox that scale-free degree distributions are characterized by having small structural entropy while they are so widely encountered in natural, social, and technological complex systems. We propose a solution to the paradox by proving that scale-free degree distributions are the most likely degree distribution with the corresponding value of the structural entropy. Finally, the general framework we present in this paper is able to describe microcanonical ensembles of networks as well as canonical or hidden-variable network ensembles with significant implications for the formulation of network-constructing algorithms.

The development of ensemble theory. A new glimpse at the history of statistical mechanics

NASA Astrophysics Data System (ADS)

Inaba, Hajime

2015-12-01

This paper investigates the history of statistical mechanics from the viewpoint of the development of the ensemble theory from 1871 to 1902. In 1871, Ludwig Boltzmann introduced a prototype model of an ensemble that represents a polyatomic gas. In 1879, James Clerk Maxwell defined an ensemble as copies of systems of the same energy. Inspired by H.W. Watson, he called his approach "statistical". Boltzmann and Maxwell regarded the ensemble theory as a much more general approach than the kinetic theory. In the 1880s, influenced by Hermann von Helmholtz, Boltzmann made use of ensembles to establish thermodynamic relations. In Elementary Principles in Statistical Mechanics of 1902, Josiah Willard Gibbs tried to get his ensemble theory to mirror thermodynamics, including thermodynamic operations in its scope. Thermodynamics played the role of a "blind guide". His theory of ensembles can be characterized as more mathematically oriented than Einstein's theory proposed in the same year. Mechanical, empirical, and statistical approaches to foundations of statistical mechanics are presented. Although it was formulated in classical terms, the ensemble theory provided an infrastructure still valuable in quantum statistics because of its generality.

Development of Gridded Ensemble Precipitation and Temperature Datasets for the Contiguous United States Plus Hawai'i and Alaska

NASA Astrophysics Data System (ADS)

Newman, A. J.; Clark, M. P.; Nijssen, B.; Wood, A.; Gutmann, E. D.; Mizukami, N.; Longman, R. J.; Giambelluca, T. W.; Cherry, J.; Nowak, K.; Arnold, J.; Prein, A. F.

2016-12-01

Gridded precipitation and temperature products are inherently uncertain due to myriad factors. These include interpolation from a sparse observation network, measurement representativeness, and measurement errors. Despite this inherent uncertainty, uncertainty is typically not included, or is a specific addition to each dataset without much general applicability across different datasets. A lack of quantitative uncertainty estimates for hydrometeorological forcing fields limits their utility to support land surface and hydrologic modeling techniques such as data assimilation, probabilistic forecasting and verification. To address this gap, we have developed a first of its kind gridded, observation-based ensemble of precipitation and temperature at a daily increment for the period 1980-2012 over the United States (including Alaska and Hawaii). A longer, higher resolution version (1970-present, 1/16th degree) has also been implemented to support real-time hydrologic- monitoring and prediction in several regional US domains. We will present the development and evaluation of the dataset, along with initial applications of the dataset for ensemble data assimilation and probabilistic evaluation of high resolution regional climate model simulations. We will also present results on the new high resolution products for Alaska and Hawaii (2 km and 250 m respectively), to complete the first ensemble observation based product suite for the entire 50 states. Finally, we will present plans to improve the ensemble dataset, focusing on efforts to improve the methods used for station interpolation and ensemble generation, as well as methods to fuse station data with numerical weather prediction model output.

Adiabatic and nonadiabatic perturbation theory for coherence vector description of neutrino oscillations

NASA Astrophysics Data System (ADS)

Hollenberg, Sebastian; Päs, Heinrich

2012-01-01

The standard wave function approach for the treatment of neutrino oscillations fails in situations where quantum ensembles at a finite temperature with or without an interacting background plasma are encountered. As a first step to treat such phenomena in a novel way, we propose a unified approach to both adiabatic and nonadiabatic two-flavor oscillations in neutrino ensembles with finite temperature and generic (e.g., matter) potentials. Neglecting effects of ensemble decoherence for now, we study the evolution of a neutrino ensemble governed by the associated quantum kinetic equations, which apply to systems with finite temperature. The quantum kinetic equations are solved formally using the Magnus expansion and it is shown that a convenient choice of the quantum mechanical picture (e.g., the interaction picture) reveals suitable parameters to characterize the physics of the underlying system (e.g., an effective oscillation length). It is understood that this method also provides a promising starting point for the treatment of the more general case in which decoherence is taken into account.

An adaptive incremental approach to constructing ensemble classifiers: application in an information-theoretic computer-aided decision system for detection of masses in mammograms.

PubMed

Mazurowski, Maciej A; Zurada, Jacek M; Tourassi, Georgia D

2009-07-01

Ensemble classifiers have been shown efficient in multiple applications. In this article, the authors explore the effectiveness of ensemble classifiers in a case-based computer-aided diagnosis system for detection of masses in mammograms. They evaluate two general ways of constructing subclassifiers by resampling of the available development dataset: Random division and random selection. Furthermore, they discuss the problem of selecting the ensemble size and propose two adaptive incremental techniques that automatically select the size for the problem at hand. All the techniques are evaluated with respect to a previously proposed information-theoretic CAD system (IT-CAD). The experimental results show that the examined ensemble techniques provide a statistically significant improvement (AUC = 0.905 +/- 0.024) in performance as compared to the original IT-CAD system (AUC = 0.865 +/- 0.029). Some of the techniques allow for a notable reduction in the total number of examples stored in the case base (to 1.3% of the original size), which, in turn, results in lower storage requirements and a shorter response time of the system. Among the methods examined in this article, the two proposed adaptive techniques are by far the most effective for this purpose. Furthermore, the authors provide some discussion and guidance for choosing the ensemble parameters.

Molecular activity prediction by means of supervised subspace projection based ensembles of classifiers.

PubMed

Cerruela García, G; García-Pedrajas, N; Luque Ruiz, I; Gómez-Nieto, M Á

2018-03-01

This paper proposes a method for molecular activity prediction in QSAR studies using ensembles of classifiers constructed by means of two supervised subspace projection methods, namely nonparametric discriminant analysis (NDA) and hybrid discriminant analysis (HDA). We studied the performance of the proposed ensembles compared to classical ensemble methods using four molecular datasets and eight different models for the representation of the molecular structure. Using several measures and statistical tests for classifier comparison, we observe that our proposal improves the classification results with respect to classical ensemble methods. Therefore, we show that ensembles constructed using supervised subspace projections offer an effective way of creating classifiers in cheminformatics.

Exploring and Listening to Chinese Classical Ensembles in General Music

ERIC Educational Resources Information Center

Zhang, Wenzhuo

2017-01-01

Music diversity is valued in theory, but the extent to which it is efficiently presented in music class remains limited. Within this article, I aim to bridge this gap by introducing four genres of Chinese classical ensembles--Qin and Xiao duets, Jiang Nan bamboo and silk ensembles, Cantonese ensembles, and contemporary Chinese orchestras--into the…

Total probabilities of ensemble runoff forecasts

NASA Astrophysics Data System (ADS)

Olav Skøien, Jon; Bogner, Konrad; Salamon, Peter; Smith, Paul; Pappenberger, Florian

2016-04-01

Ensemble forecasting has for a long time been used as a method in meteorological modelling to indicate the uncertainty of the forecasts. However, as the ensembles often exhibit both bias and dispersion errors, it is necessary to calibrate and post-process them. Two of the most common methods for this are Bayesian Model Averaging (Raftery et al., 2005) and Ensemble Model Output Statistics (EMOS) (Gneiting et al., 2005). There are also methods for regionalizing these methods (Berrocal et al., 2007) and for incorporating the correlation between lead times (Hemri et al., 2013). Engeland and Steinsland Engeland and Steinsland (2014) developed a framework which can estimate post-processing parameters which are different in space and time, but still can give a spatially and temporally consistent output. However, their method is computationally complex for our larger number of stations, and cannot directly be regionalized in the way we would like, so we suggest a different path below. The target of our work is to create a mean forecast with uncertainty bounds for a large number of locations in the framework of the European Flood Awareness System (EFAS - http://www.efas.eu) We are therefore more interested in improving the forecast skill for high-flows rather than the forecast skill of lower runoff levels. EFAS uses a combination of ensemble forecasts and deterministic forecasts from different forecasters to force a distributed hydrologic model and to compute runoff ensembles for each river pixel within the model domain. Instead of showing the mean and the variability of each forecast ensemble individually, we will now post-process all model outputs to find a total probability, the post-processed mean and uncertainty of all ensembles. The post-processing parameters are first calibrated for each calibration location, but assuring that they have some spatial correlation, by adding a spatial penalty in the calibration process. This can in some cases have a slight negative impact on the calibration error, but makes it easier to interpolate the post-processing parameters to uncalibrated locations. We also look into different methods for handling the non-normal distributions of runoff data and the effect of different data transformations on forecasts skills in general and for floods in particular. Berrocal, V. J., Raftery, A. E. and Gneiting, T.: Combining Spatial Statistical and Ensemble Information in Probabilistic Weather Forecasts, Mon. Weather Rev., 135(4), 1386-1402, doi:10.1175/MWR3341.1, 2007. Engeland, K. and Steinsland, I.: Probabilistic postprocessing models for flow forecasts for a system of catchments and several lead times, Water Resour. Res., 50(1), 182-197, doi:10.1002/2012WR012757, 2014. Gneiting, T., Raftery, A. E., Westveld, A. H. and Goldman, T.: Calibrated Probabilistic Forecasting Using Ensemble Model Output Statistics and Minimum CRPS Estimation, Mon. Weather Rev., 133(5), 1098-1118, doi:10.1175/MWR2904.1, 2005. Hemri, S., Fundel, F. and Zappa, M.: Simultaneous calibration of ensemble river flow predictions over an entire range of lead times, Water Resour. Res., 49(10), 6744-6755, doi:10.1002/wrcr.20542, 2013. Raftery, A. E., Gneiting, T., Balabdaoui, F. and Polakowski, M.: Using Bayesian Model Averaging to Calibrate Forecast Ensembles, Mon. Weather Rev., 133(5), 1155-1174, doi:10.1175/MWR2906.1, 2005.

Texture Descriptors Ensembles Enable Image-Based Classification of Maturation of Human Stem Cell-Derived Retinal Pigmented Epithelium

PubMed Central

Caetano dos Santos, Florentino Luciano; Skottman, Heli; Juuti-Uusitalo, Kati; Hyttinen, Jari

2016-01-01

Aims A fast, non-invasive and observer-independent method to analyze the homogeneity and maturity of human pluripotent stem cell (hPSC) derived retinal pigment epithelial (RPE) cells is warranted to assess the suitability of hPSC-RPE cells for implantation or in vitro use. The aim of this work was to develop and validate methods to create ensembles of state-of-the-art texture descriptors and to provide a robust classification tool to separate three different maturation stages of RPE cells by using phase contrast microscopy images. The same methods were also validated on a wide variety of biological image classification problems, such as histological or virus image classification. Methods For image classification we used different texture descriptors, descriptor ensembles and preprocessing techniques. Also, three new methods were tested. The first approach was an ensemble of preprocessing methods, to create an additional set of images. The second was the region-based approach, where saliency detection and wavelet decomposition divide each image in two different regions, from which features were extracted through different descriptors. The third method was an ensemble of Binarized Statistical Image Features, based on different sizes and thresholds. A Support Vector Machine (SVM) was trained for each descriptor histogram and the set of SVMs combined by sum rule. The accuracy of the computer vision tool was verified in classifying the hPSC-RPE cell maturation level. Dataset and Results The RPE dataset contains 1862 subwindows from 195 phase contrast images. The final descriptor ensemble outperformed the most recent stand-alone texture descriptors, obtaining, for the RPE dataset, an area under ROC curve (AUC) of 86.49% with the 10-fold cross validation and 91.98% with the leave-one-image-out protocol. The generality of the three proposed approaches was ascertained with 10 more biological image datasets, obtaining an average AUC greater than 97%. Conclusions Here we showed that the developed ensembles of texture descriptors are able to classify the RPE cell maturation stage. Moreover, we proved that preprocessing and region-based decomposition improves many descriptors’ accuracy in biological dataset classification. Finally, we built the first public dataset of stem cell-derived RPE cells, which is publicly available to the scientific community for classification studies. The proposed tool is available at https://www.dei.unipd.it/node/2357 and the RPE dataset at http://www.biomeditech.fi/data/RPE_dataset/. Both are available at https://figshare.com/s/d6fb591f1beb4f8efa6f. PMID:26895509

Probabilistic regional climate projection in Japan using a regression model with CMIP5 multi-model ensemble experiments

NASA Astrophysics Data System (ADS)

Ishizaki, N. N.; Dairaku, K.; Ueno, G.

2016-12-01

We have developed a statistical downscaling method for estimating probabilistic climate projection using CMIP5 multi general circulation models (GCMs). A regression model was established so that the combination of weights of GCMs reflects the characteristics of the variation of observations at each grid point. Cross validations were conducted to select GCMs and to evaluate the regression model to avoid multicollinearity. By using spatially high resolution observation system, we conducted statistically downscaled probabilistic climate projections with 20-km horizontal grid spacing. Root mean squared errors for monthly mean air surface temperature and precipitation estimated by the regression method were the smallest compared with the results derived from a simple ensemble mean of GCMs and a cumulative distribution function based bias correction method. Projected changes in the mean temperature and precipitation were basically similar to those of the simple ensemble mean of GCMs. Mean precipitation was generally projected to increase associated with increased temperature and consequent increased moisture content in the air. Weakening of the winter monsoon may affect precipitation decrease in some areas. Temperature increase in excess of 4 K was expected in most areas of Japan in the end of 21st century under RCP8.5 scenario. The estimated probability of monthly precipitation exceeding 300 mm would increase around the Pacific side during the summer and the Japan Sea side during the winter season. This probabilistic climate projection based on the statistical method can be expected to bring useful information to the impact studies and risk assessments.

Evaluating statistical consistency in the ocean model component of the Community Earth System Model (pyCECT v2.0)

NASA Astrophysics Data System (ADS)

Baker, Allison H.; Hu, Yong; Hammerling, Dorit M.; Tseng, Yu-heng; Xu, Haiying; Huang, Xiaomeng; Bryan, Frank O.; Yang, Guangwen

2016-07-01

The Parallel Ocean Program (POP), the ocean model component of the Community Earth System Model (CESM), is widely used in climate research. Most current work in CESM-POP focuses on improving the model's efficiency or accuracy, such as improving numerical methods, advancing parameterization, porting to new architectures, or increasing parallelism. Since ocean dynamics are chaotic in nature, achieving bit-for-bit (BFB) identical results in ocean solutions cannot be guaranteed for even tiny code modifications, and determining whether modifications are admissible (i.e., statistically consistent with the original results) is non-trivial. In recent work, an ensemble-based statistical approach was shown to work well for software verification (i.e., quality assurance) on atmospheric model data. The general idea of the ensemble-based statistical consistency testing is to use a qualitative measurement of the variability of the ensemble of simulations as a metric with which to compare future simulations and make a determination of statistical distinguishability. The capability to determine consistency without BFB results boosts model confidence and provides the flexibility needed, for example, for more aggressive code optimizations and the use of heterogeneous execution environments. Since ocean and atmosphere models have differing characteristics in term of dynamics, spatial variability, and timescales, we present a new statistical method to evaluate ocean model simulation data that requires the evaluation of ensemble means and deviations in a spatial manner. In particular, the statistical distribution from an ensemble of CESM-POP simulations is used to determine the standard score of any new model solution at each grid point. Then the percentage of points that have scores greater than a specified threshold indicates whether the new model simulation is statistically distinguishable from the ensemble simulations. Both ensemble size and composition are important. Our experiments indicate that the new POP ensemble consistency test (POP-ECT) tool is capable of distinguishing cases that should be statistically consistent with the ensemble and those that should not, as well as providing a simple, subjective and systematic way to detect errors in CESM-POP due to the hardware or software stack, positively contributing to quality assurance for the CESM-POP code.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

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

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

DOE PAGES

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

2016-06-08

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Ensemble Methods for Classification of Physical Activities from Wrist Accelerometry.

PubMed

Chowdhury, Alok Kumar; Tjondronegoro, Dian; Chandran, Vinod; Trost, Stewart G

2017-09-01

To investigate whether the use of ensemble learning algorithms improve physical activity recognition accuracy compared to the single classifier algorithms, and to compare the classification accuracy achieved by three conventional ensemble machine learning methods (bagging, boosting, random forest) and a custom ensemble model comprising four algorithms commonly used for activity recognition (binary decision tree, k nearest neighbor, support vector machine, and neural network). The study used three independent data sets that included wrist-worn accelerometer data. For each data set, a four-step classification framework consisting of data preprocessing, feature extraction, normalization and feature selection, and classifier training and testing was implemented. For the custom ensemble, decisions from the single classifiers were aggregated using three decision fusion methods: weighted majority vote, naïve Bayes combination, and behavior knowledge space combination. Classifiers were cross-validated using leave-one subject out cross-validation and compared on the basis of average F1 scores. In all three data sets, ensemble learning methods consistently outperformed the individual classifiers. Among the conventional ensemble methods, random forest models provided consistently high activity recognition; however, the custom ensemble model using weighted majority voting demonstrated the highest classification accuracy in two of the three data sets. Combining multiple individual classifiers using conventional or custom ensemble learning methods can improve activity recognition accuracy from wrist-worn accelerometer data.

Path planning in uncertain flow fields using ensemble method

NASA Astrophysics Data System (ADS)

Wang, Tong; Le Maître, Olivier P.; Hoteit, Ibrahim; Knio, Omar M.

2016-10-01

An ensemble-based approach is developed to conduct optimal path planning in unsteady ocean currents under uncertainty. We focus our attention on two-dimensional steady and unsteady uncertain flows, and adopt a sampling methodology that is well suited to operational forecasts, where an ensemble of deterministic predictions is used to model and quantify uncertainty. In an operational setting, much about dynamics, topography, and forcing of the ocean environment is uncertain. To address this uncertainty, the flow field is parametrized using a finite number of independent canonical random variables with known densities, and the ensemble is generated by sampling these variables. For each of the resulting realizations of the uncertain current field, we predict the path that minimizes the travel time by solving a boundary value problem (BVP), based on the Pontryagin maximum principle. A family of backward-in-time trajectories starting at the end position is used to generate suitable initial values for the BVP solver. This allows us to examine and analyze the performance of the sampling strategy and to develop insight into extensions dealing with general circulation ocean models. In particular, the ensemble method enables us to perform a statistical analysis of travel times and consequently develop a path planning approach that accounts for these statistics. The proposed methodology is tested for a number of scenarios. We first validate our algorithms by reproducing simple canonical solutions, and then demonstrate our approach in more complex flow fields, including idealized, steady and unsteady double-gyre flows.

Global Optimization Ensemble Model for Classification Methods

PubMed Central

Anwar, Hina; Qamar, Usman; Muzaffar Qureshi, Abdul Wahab

2014-01-01

Supervised learning is the process of data mining for deducing rules from training datasets. A broad array of supervised learning algorithms exists, every one of them with its own advantages and drawbacks. There are some basic issues that affect the accuracy of classifier while solving a supervised learning problem, like bias-variance tradeoff, dimensionality of input space, and noise in the input data space. All these problems affect the accuracy of classifier and are the reason that there is no global optimal method for classification. There is not any generalized improvement method that can increase the accuracy of any classifier while addressing all the problems stated above. This paper proposes a global optimization ensemble model for classification methods (GMC) that can improve the overall accuracy for supervised learning problems. The experimental results on various public datasets showed that the proposed model improved the accuracy of the classification models from 1% to 30% depending upon the algorithm complexity. PMID:24883382

Multi-Model Ensemble Wake Vortex Prediction

NASA Technical Reports Server (NTRS)

Koerner, Stephan; Holzaepfel, Frank; Ahmad, Nash'at N.

2015-01-01

Several multi-model ensemble methods are investigated for predicting wake vortex transport and decay. This study is a joint effort between National Aeronautics and Space Administration and Deutsches Zentrum fuer Luft- und Raumfahrt to develop a multi-model ensemble capability using their wake models. An overview of different multi-model ensemble methods and their feasibility for wake applications is presented. The methods include Reliability Ensemble Averaging, Bayesian Model Averaging, and Monte Carlo Simulations. The methodologies are evaluated using data from wake vortex field experiments.

Force Sensor Based Tool Condition Monitoring Using a Heterogeneous Ensemble Learning Model

PubMed Central

Wang, Guofeng; Yang, Yinwei; Li, Zhimeng

2014-01-01

Tool condition monitoring (TCM) plays an important role in improving machining efficiency and guaranteeing workpiece quality. In order to realize reliable recognition of the tool condition, a robust classifier needs to be constructed to depict the relationship between tool wear states and sensory information. However, because of the complexity of the machining process and the uncertainty of the tool wear evolution, it is hard for a single classifier to fit all the collected samples without sacrificing generalization ability. In this paper, heterogeneous ensemble learning is proposed to realize tool condition monitoring in which the support vector machine (SVM), hidden Markov model (HMM) and radius basis function (RBF) are selected as base classifiers and a stacking ensemble strategy is further used to reflect the relationship between the outputs of these base classifiers and tool wear states. Based on the heterogeneous ensemble learning classifier, an online monitoring system is constructed in which the harmonic features are extracted from force signals and a minimal redundancy and maximal relevance (mRMR) algorithm is utilized to select the most prominent features. To verify the effectiveness of the proposed method, a titanium alloy milling experiment was carried out and samples with different tool wear states were collected to build the proposed heterogeneous ensemble learning classifier. Moreover, the homogeneous ensemble learning model and majority voting strategy are also adopted to make a comparison. The analysis and comparison results show that the proposed heterogeneous ensemble learning classifier performs better in both classification accuracy and stability. PMID:25405514

Ensemble forecasting of short-term system scale irrigation demands using real-time flow data and numerical weather predictions

NASA Astrophysics Data System (ADS)

Perera, Kushan C.; Western, Andrew W.; Robertson, David E.; George, Biju; Nawarathna, Bandara

2016-06-01

Irrigation demands fluctuate in response to weather variations and a range of irrigation management decisions, which creates challenges for water supply system operators. This paper develops a method for real-time ensemble forecasting of irrigation demand and applies it to irrigation command areas of various sizes for lead times of 1 to 5 days. The ensemble forecasts are based on a deterministic time series model coupled with ensemble representations of the various inputs to that model. Forecast inputs include past flow, precipitation, and potential evapotranspiration. These inputs are variously derived from flow observations from a modernized irrigation delivery system; short-term weather forecasts derived from numerical weather prediction models and observed weather data available from automatic weather stations. The predictive performance for the ensemble spread of irrigation demand was quantified using rank histograms, the mean continuous rank probability score (CRPS), the mean CRPS reliability and the temporal mean of the ensemble root mean squared error (MRMSE). The mean forecast was evaluated using root mean squared error (RMSE), Nash-Sutcliffe model efficiency (NSE) and bias. The NSE values for evaluation periods ranged between 0.96 (1 day lead time, whole study area) and 0.42 (5 days lead time, smallest command area). Rank histograms and comparison of MRMSE, mean CRPS, mean CRPS reliability and RMSE indicated that the ensemble spread is generally a reliable representation of the forecast uncertainty for short lead times but underestimates the uncertainty for long lead times.

Force sensor based tool condition monitoring using a heterogeneous ensemble learning model.

PubMed

Wang, Guofeng; Yang, Yinwei; Li, Zhimeng

2014-11-14

Tool condition monitoring (TCM) plays an important role in improving machining efficiency and guaranteeing workpiece quality. In order to realize reliable recognition of the tool condition, a robust classifier needs to be constructed to depict the relationship between tool wear states and sensory information. However, because of the complexity of the machining process and the uncertainty of the tool wear evolution, it is hard for a single classifier to fit all the collected samples without sacrificing generalization ability. In this paper, heterogeneous ensemble learning is proposed to realize tool condition monitoring in which the support vector machine (SVM), hidden Markov model (HMM) and radius basis function (RBF) are selected as base classifiers and a stacking ensemble strategy is further used to reflect the relationship between the outputs of these base classifiers and tool wear states. Based on the heterogeneous ensemble learning classifier, an online monitoring system is constructed in which the harmonic features are extracted from force signals and a minimal redundancy and maximal relevance (mRMR) algorithm is utilized to select the most prominent features. To verify the effectiveness of the proposed method, a titanium alloy milling experiment was carried out and samples with different tool wear states were collected to build the proposed heterogeneous ensemble learning classifier. Moreover, the homogeneous ensemble learning model and majority voting strategy are also adopted to make a comparison. The analysis and comparison results show that the proposed heterogeneous ensemble learning classifier performs better in both classification accuracy and stability.

Number statistics for β-ensembles of random matrices: Applications to trapped fermions at zero temperature.

PubMed

Marino, Ricardo; Majumdar, Satya N; Schehr, Grégory; Vivo, Pierpaolo

2016-09-01

Let P_{β}^{(V)}(N_{I}) be the probability that a N×Nβ-ensemble of random matrices with confining potential V(x) has N_{I} eigenvalues inside an interval I=[a,b] on the real line. We introduce a general formalism, based on the Coulomb gas technique and the resolvent method, to compute analytically P_{β}^{(V)}(N_{I}) for large N. We show that this probability scales for large N as P_{β}^{(V)}(N_{I})≈exp[-βN^{2}ψ^{(V)}(N_{I}/N)], where β is the Dyson index of the ensemble. The rate function ψ^{(V)}(k_{I}), independent of β, is computed in terms of single integrals that can be easily evaluated numerically. The general formalism is then applied to the classical β-Gaussian (I=[-L,L]), β-Wishart (I=[1,L]), and β-Cauchy (I=[-L,L]) ensembles. Expanding the rate function around its minimum, we find that generically the number variance var(N_{I}) exhibits a nonmonotonic behavior as a function of the size of the interval, with a maximum that can be precisely characterized. These analytical results, corroborated by numerical simulations, provide the full counting statistics of many systems where random matrix models apply. In particular, we present results for the full counting statistics of zero-temperature one-dimensional spinless fermions in a harmonic trap.

Uncertainty in modeled upper ocean heat content change

NASA Astrophysics Data System (ADS)

Tokmakian, Robin; Challenor, Peter

2014-02-01

This paper examines the uncertainty in the change in the heat content in the ocean component of a general circulation model. We describe the design and implementation of our statistical methodology. Using an ensemble of model runs and an emulator, we produce an estimate of the full probability distribution function (PDF) for the change in upper ocean heat in an Atmosphere/Ocean General Circulation Model, the Community Climate System Model v. 3, across a multi-dimensional input space. We show how the emulator of the GCM's heat content change and hence, the PDF, can be validated and how implausible outcomes from the emulator can be identified when compared to observational estimates of the metric. In addition, the paper describes how the emulator outcomes and related uncertainty information might inform estimates of the same metric from a multi-model Coupled Model Intercomparison Project phase 3 ensemble. We illustrate how to (1) construct an ensemble based on experiment design methods, (2) construct and evaluate an emulator for a particular metric of a complex model, (3) validate the emulator using observational estimates and explore the input space with respect to implausible outcomes and (4) contribute to the understanding of uncertainties within a multi-model ensemble. Finally, we estimate the most likely value for heat content change and its uncertainty for the model, with respect to both observations and the uncertainty in the value for the input parameters.

Method and apparatus for quantum information processing using entangled neutral-atom qubits

DOEpatents

Jau, Yuan Yu; Biedermann, Grant; Deutsch, Ivan

2018-04-03

A method for preparing an entangled quantum state of an atomic ensemble is provided. The method includes loading each atom of the atomic ensemble into a respective optical trap; placing each atom of the atomic ensemble into a same first atomic quantum state by impingement of pump radiation; approaching the atoms of the atomic ensemble to within a dipole-dipole interaction length of each other; Rydberg-dressing the atomic ensemble; during the Rydberg-dressing operation, exciting the atomic ensemble with a Raman pulse tuned to stimulate a ground-state hyperfine transition from the first atomic quantum state to a second atomic quantum state; and separating the atoms of the atomic ensemble by more than a dipole-dipole interaction length.

One-day-ahead streamflow forecasting via super-ensembles of several neural network architectures based on the Multi-Level Diversity Model

NASA Astrophysics Data System (ADS)

Brochero, Darwin; Hajji, Islem; Pina, Jasson; Plana, Queralt; Sylvain, Jean-Daniel; Vergeynst, Jenna; Anctil, Francois

2015-04-01

Theories about generalization error with ensembles are mainly based on the diversity concept, which promotes resorting to many members of different properties to support mutually agreeable decisions. Kuncheva (2004) proposed the Multi Level Diversity Model (MLDM) to promote diversity in model ensembles, combining different data subsets, input subsets, models, parameters, and including a combiner level in order to optimize the final ensemble. This work tests the hypothesis about the minimisation of the generalization error with ensembles of Neural Network (NN) structures. We used the MLDM to evaluate two different scenarios: (i) ensembles from a same NN architecture, and (ii) a super-ensemble built by a combination of sub-ensembles of many NN architectures. The time series used correspond to the 12 basins of the MOdel Parameter Estimation eXperiment (MOPEX) project that were used by Duan et al. (2006) and Vos (2013) as benchmark. Six architectures are evaluated: FeedForward NN (FFNN) trained with the Levenberg Marquardt algorithm (Hagan et al., 1996), FFNN trained with SCE (Duan et al., 1993), Recurrent NN trained with a complex method (Weins et al., 2008), Dynamic NARX NN (Leontaritis and Billings, 1985), Echo State Network (ESN), and leak integrator neuron (L-ESN) (Lukosevicius and Jaeger, 2009). Each architecture performs separately an Input Variable Selection (IVS) according to a forward stepwise selection (Anctil et al., 2009) using mean square error as objective function. Post-processing by Predictor Stepwise Selection (PSS) of the super-ensemble has been done following the method proposed by Brochero et al. (2011). IVS results showed that the lagged stream flow, lagged precipitation, and Standardized Precipitation Index (SPI) (McKee et al., 1993) were the most relevant variables. They were respectively selected as one of the firsts three selected variables in 66, 45, and 28 of the 72 scenarios. A relationship between aridity index (Arora, 2002) and NN performance showed that wet basins are more easily modelled than dry basins. Nash-Sutcliffe (NS) Efficiency criterion was used to evaluate the performance of the models. Test results showed that in 9 of the 12 basins, the mean sub-ensembles performance was better than the one presented by Vos (2013). Furthermore, in 55 of 72 cases (6 NN structures x 12 basins) the mean sub-ensemble performance was better than the best individual performance, and in 10 basins the performance of the mean super-ensemble was better than the best individual super-ensemble member. As well, it was identified that members of ESN and L-ESN sub-ensembles have very similar and good performance values. Regarding the mean super-ensemble performance, we obtained an average gain in performance of 17%, and found that PSS preserves sub-ensemble members from different NN structures, indicating the pertinence of diversity in the super-ensemble. Moreover, it was demonstrated that around 100 predictors from the different structures are enough to optimize the super-ensemble. Although sub-ensembles of FFNN-SCE showed unstable performances, FFNN-SCE members were picked-up several times in the final predictor selection. References Anctil, F., M. Filion, and J. Tournebize (2009). "A neural network experiment on the simulation of daily nitrate-nitrogen and suspended sediment fluxes from a small agricultural catchment". In: Ecol. Model. 220.6, pp. 879-887. Arora, V. K. (2002). "The use of the aridity index to assess climate change effect on annual runoff". In: J. Hydrol. 265.164, pp. 164 -177 . Brochero, D., F. Anctil, and C. Gagn'e (2011). "Simplifying a hydrological ensemble prediction system with a backward greedy selection of members Part 1: Optimization criteria". In: Hydrol. Earth Syst. Sci. 15.11, pp. 3307-3325. Duan, Q., J. Schaake, V. Andr'eassian, S. Franks, G. Goteti, H. Gupta, Y. Gusev, F. Habets, A. Hall, L. Hay, T. Hogue, M. Huang, G. Leavesley, X. Liang, O. Nasonova, J. Noilhan, L. Oudin, S. Sorooshian, T. Wagener, and E. Wood (2006). "Model Parameter Estimation Experiment (MOPEX): An overview of science strategy and major results from the second and third workshops". In: J. Hydrol. 320.12, pp. 3-17. Duan, Q., V. Gupta, and S. Sorooshian (1993). "Shuffled complex evolution approach for effective and efficient global minimization". In: J. Optimiz. Theory App. 76.3, pp. 501-521. Hagan, M. T., H. B. Demuth, and M. Beale (1996). Neural network design . 1st ed. PWS Publishing Co., p. 730. Kuncheva, L. I. (2004). Combining Pattern Classifiers: Methods and Algorithms . Wiley-Interscience, p. 350. Leontaritis, I. and S. Billings (1985). "Input-output parametric models for non-linear systems Part I: deterministic non-linear systems". In: International Journal of Control 41.2, pp. 303-328. Lukosevicius, M. and H. Jaeger (2009). "Reservoir computing approaches to recurrent neural network training". In: Computer Science Review 3.3, pp. 127-149. McKee, T., N. Doesken, and J. Kleist (1993). The Relationship of Drought Frequency and Duration to Time Scales . In: Eighth Conference on Applied Climatology. Vos, N. J. de (2013). "Echo state networks as an alternative to traditional artificial neural networks in rainfall-runoff modelling". In: Hydrol. Earth Syst. Sci. 17.1, pp. 253-267. Weins, T., R. Burton, G. Schoenau, and D. Bitner (2008). Recursive Generalized Neural Networks (RGNN) for the Modeling of a Load Sensing Pump. In: ASME Joint Conference on Fluid Power, Transmission and Control.

Dynamical downscaling of regional climate over eastern China using RSM with multiple physics scheme ensembles

NASA Astrophysics Data System (ADS)

Peishu, Zong; Jianping, Tang; Shuyu, Wang; Lingyun, Xie; Jianwei, Yu; Yunqian, Zhu; Xiaorui, Niu; Chao, Li

2017-08-01

The parameterization of physical processes is one of the critical elements to properly simulate the regional climate over eastern China. It is essential to conduct detailed analyses on the effect of physical parameterization schemes on regional climate simulation, to provide more reliable regional climate change information. In this paper, we evaluate the 25-year (1983-2007) summer monsoon climate characteristics of precipitation and surface air temperature by using the regional spectral model (RSM) with different physical schemes. The ensemble results using the reliability ensemble averaging (REA) method are also assessed. The result shows that the RSM model has the capacity to reproduce the spatial patterns, the variations, and the temporal tendency of surface air temperature and precipitation over eastern China. And it tends to predict better climatology characteristics over the Yangtze River basin and the South China. The impact of different physical schemes on RSM simulations is also investigated. Generally, the CLD3 cloud water prediction scheme tends to produce larger precipitation because of its overestimation of the low-level moisture. The systematic biases derived from the KF2 cumulus scheme are larger than those from the RAS scheme. The scale-selective bias correction (SSBC) method improves the simulation of the temporal and spatial characteristics of surface air temperature and precipitation and advances the circulation simulation capacity. The REA ensemble results show significant improvement in simulating temperature and precipitation distribution, which have much higher correlation coefficient and lower root mean square error. The REA result of selected experiments is better than that of nonselected experiments, indicating the necessity of choosing better ensemble samples for ensemble.

A comparison of breeding and ensemble transform vectors for global ensemble generation

NASA Astrophysics Data System (ADS)

Deng, Guo; Tian, Hua; Li, Xiaoli; Chen, Jing; Gong, Jiandong; Jiao, Meiyan

2012-02-01

To compare the initial perturbation techniques using breeding vectors and ensemble transform vectors, three ensemble prediction systems using both initial perturbation methods but with different ensemble member sizes based on the spectral model T213/L31 are constructed at the National Meteorological Center, China Meteorological Administration (NMC/CMA). A series of ensemble verification scores such as forecast skill of the ensemble mean, ensemble resolution, and ensemble reliability are introduced to identify the most important attributes of ensemble forecast systems. The results indicate that the ensemble transform technique is superior to the breeding vector method in light of the evaluation of anomaly correlation coefficient (ACC), which is a deterministic character of the ensemble mean, the root-mean-square error (RMSE) and spread, which are of probabilistic attributes, and the continuous ranked probability score (CRPS) and its decomposition. The advantage of the ensemble transform approach is attributed to its orthogonality among ensemble perturbations as well as its consistence with the data assimilation system. Therefore, this study may serve as a reference for configuration of the best ensemble prediction system to be used in operation.

Argumentation Based Joint Learning: A Novel Ensemble Learning Approach

PubMed Central

Xu, Junyi; Yao, Li; Li, Le

2015-01-01

Recently, ensemble learning methods have been widely used to improve classification performance in machine learning. In this paper, we present a novel ensemble learning method: argumentation based multi-agent joint learning (AMAJL), which integrates ideas from multi-agent argumentation, ensemble learning, and association rule mining. In AMAJL, argumentation technology is introduced as an ensemble strategy to integrate multiple base classifiers and generate a high performance ensemble classifier. We design an argumentation framework named Arena as a communication platform for knowledge integration. Through argumentation based joint learning, high quality individual knowledge can be extracted, and thus a refined global knowledge base can be generated and used independently for classification. We perform numerous experiments on multiple public datasets using AMAJL and other benchmark methods. The results demonstrate that our method can effectively extract high quality knowledge for ensemble classifier and improve the performance of classification. PMID:25966359

Semantic labeling of high-resolution aerial images using an ensemble of fully convolutional networks

NASA Astrophysics Data System (ADS)

Sun, Xiaofeng; Shen, Shuhan; Lin, Xiangguo; Hu, Zhanyi

2017-10-01

High-resolution remote sensing data classification has been a challenging and promising research topic in the community of remote sensing. In recent years, with the rapid advances of deep learning, remarkable progress has been made in this field, which facilitates a transition from hand-crafted features designing to an automatic end-to-end learning. A deep fully convolutional networks (FCNs) based ensemble learning method is proposed to label the high-resolution aerial images. To fully tap the potentials of FCNs, both the Visual Geometry Group network and a deeper residual network, ResNet, are employed. Furthermore, to enlarge training samples with diversity and gain better generalization, in addition to the commonly used data augmentation methods (e.g., rotation, multiscale, and aspect ratio) in the literature, aerial images from other datasets are also collected for cross-scene learning. Finally, we combine these learned models to form an effective FCN ensemble and refine the results using a fully connected conditional random field graph model. Experiments on the ISPRS 2-D Semantic Labeling Contest dataset show that our proposed end-to-end classification method achieves an overall accuracy of 90.7%, a state-of-the-art in the field.

An adaptive incremental approach to constructing ensemble classifiers: Application in an information-theoretic computer-aided decision system for detection of masses in mammograms

PubMed Central

Mazurowski, Maciej A.; Zurada, Jacek M.; Tourassi, Georgia D.

2009-01-01

Ensemble classifiers have been shown efficient in multiple applications. In this article, the authors explore the effectiveness of ensemble classifiers in a case-based computer-aided diagnosis system for detection of masses in mammograms. They evaluate two general ways of constructing subclassifiers by resampling of the available development dataset: Random division and random selection. Furthermore, they discuss the problem of selecting the ensemble size and propose two adaptive incremental techniques that automatically select the size for the problem at hand. All the techniques are evaluated with respect to a previously proposed information-theoretic CAD system (IT-CAD). The experimental results show that the examined ensemble techniques provide a statistically significant improvement (AUC=0.905±0.024) in performance as compared to the original IT-CAD system (AUC=0.865±0.029). Some of the techniques allow for a notable reduction in the total number of examples stored in the case base (to 1.3% of the original size), which, in turn, results in lower storage requirements and a shorter response time of the system. Among the methods examined in this article, the two proposed adaptive techniques are by far the most effective for this purpose. Furthermore, the authors provide some discussion and guidance for choosing the ensemble parameters. PMID:19673196

Ocean Predictability and Uncertainty Forecasts Using Local Ensemble Transfer Kalman Filter (LETKF)

NASA Astrophysics Data System (ADS)

Wei, M.; Hogan, P. J.; Rowley, C. D.; Smedstad, O. M.; Wallcraft, A. J.; Penny, S. G.

2017-12-01

Ocean predictability and uncertainty are studied with an ensemble system that has been developed based on the US Navy's operational HYCOM using the Local Ensemble Transfer Kalman Filter (LETKF) technology. One of the advantages of this method is that the best possible initial analysis states for the HYCOM forecasts are provided by the LETKF which assimilates operational observations using ensemble method. The background covariance during this assimilation process is implicitly supplied with the ensemble avoiding the difficult task of developing tangent linear and adjoint models out of HYCOM with the complicated hybrid isopycnal vertical coordinate for 4D-VAR. The flow-dependent background covariance from the ensemble will be an indispensable part in the next generation hybrid 4D-Var/ensemble data assimilation system. The predictability and uncertainty for the ocean forecasts are studied initially for the Gulf of Mexico. The results are compared with another ensemble system using Ensemble Transfer (ET) method which has been used in the Navy's operational center. The advantages and disadvantages are discussed.

Multimodel Ensemble Methods for Prediction of Wake-Vortex Transport and Decay Originating NASA

NASA Technical Reports Server (NTRS)

Korner, Stephan; Ahmad, Nashat N.; Holzapfel, Frank; VanValkenburg, Randal L.

2017-01-01

Several multimodel ensemble methods are selected and further developed to improve the deterministic and probabilistic prediction skills of individual wake-vortex transport and decay models. The different multimodel ensemble methods are introduced, and their suitability for wake applications is demonstrated. The selected methods include direct ensemble averaging, Bayesian model averaging, and Monte Carlo simulation. The different methodologies are evaluated employing data from wake-vortex field measurement campaigns conducted in the United States and Germany.

On the Minimal Accuracy Required for Simulating Self-gravitating Systems by Means of Direct N-body Methods

NASA Astrophysics Data System (ADS)

Portegies Zwart, Simon; Boekholt, Tjarda

2014-04-01

The conservation of energy, linear momentum, and angular momentum are important drivers of our physical understanding of the evolution of the universe. These quantities are also conserved in Newton's laws of motion under gravity. Numerical integration of the associated equations of motion is extremely challenging, in particular due to the steady growth of numerical errors (by round-off and discrete time-stepping and the exponential divergence between two nearby solutions. As a result, numerical solutions to the general N-body problem are intrinsically questionable. Using brute force integrations to arbitrary numerical precision we demonstrate empirically that ensembles of different realizations of resonant three-body interactions produce statistically indistinguishable results. Although individual solutions using common integration methods are notoriously unreliable, we conjecture that an ensemble of approximate three-body solutions accurately represents an ensemble of true solutions, so long as the energy during integration is conserved to better than 1/10. We therefore provide an independent confirmation that previous work on self-gravitating systems can actually be trusted, irrespective of the intrinsically chaotic nature of the N-body problem.

Development of probabilistic regional climate scenario in East Asia

NASA Astrophysics Data System (ADS)

Dairaku, K.; Ueno, G.; Ishizaki, N. N.

2015-12-01

Climate information and services for Impacts, Adaptation and Vulnerability (IAV) Assessments are of great concern. In order to develop probabilistic regional climate information that represents the uncertainty in climate scenario experiments in East Asia (CORDEX-EA and Japan), the probability distribution of 2m air temperature was estimated by using developed regression model. The method can be easily applicable to other regions and other physical quantities, and also to downscale to finer-scale dependent on availability of observation dataset. Probabilistic climate information in present (1969-1998) and future (2069-2098) climate was developed using CMIP3 SRES A1b scenarios 21 models and the observation data (CRU_TS3.22 & University of Delaware in CORDEX-EA, NIAES AMeDAS mesh data in Japan). The prototype of probabilistic information in CORDEX-EA and Japan represent the quantified structural uncertainties of multi-model ensemble experiments of climate change scenarios. Appropriate combination of statistical methods and optimization of climate ensemble experiments using multi-General Circulation Models (GCMs) and multi-regional climate models (RCMs) ensemble downscaling experiments are investigated.

Multiensemble Markov models of molecular thermodynamics and kinetics.

PubMed

Wu, Hao; Paul, Fabian; Wehmeyer, Christoph; Noé, Frank

2016-06-07

We introduce the general transition-based reweighting analysis method (TRAM), a statistically optimal approach to integrate both unbiased and biased molecular dynamics simulations, such as umbrella sampling or replica exchange. TRAM estimates a multiensemble Markov model (MEMM) with full thermodynamic and kinetic information at all ensembles. The approach combines the benefits of Markov state models-clustering of high-dimensional spaces and modeling of complex many-state systems-with those of the multistate Bennett acceptance ratio of exploiting biased or high-temperature ensembles to accelerate rare-event sampling. TRAM does not depend on any rate model in addition to the widely used Markov state model approximation, but uses only fundamental relations such as detailed balance and binless reweighting of configurations between ensembles. Previous methods, including the multistate Bennett acceptance ratio, discrete TRAM, and Markov state models are special cases and can be derived from the TRAM equations. TRAM is demonstrated by efficiently computing MEMMs in cases where other estimators break down, including the full thermodynamics and rare-event kinetics from high-dimensional simulation data of an all-atom protein-ligand binding model.

Multiensemble Markov models of molecular thermodynamics and kinetics

PubMed Central

Wu, Hao; Paul, Fabian; Noé, Frank

2016-01-01

We introduce the general transition-based reweighting analysis method (TRAM), a statistically optimal approach to integrate both unbiased and biased molecular dynamics simulations, such as umbrella sampling or replica exchange. TRAM estimates a multiensemble Markov model (MEMM) with full thermodynamic and kinetic information at all ensembles. The approach combines the benefits of Markov state models—clustering of high-dimensional spaces and modeling of complex many-state systems—with those of the multistate Bennett acceptance ratio of exploiting biased or high-temperature ensembles to accelerate rare-event sampling. TRAM does not depend on any rate model in addition to the widely used Markov state model approximation, but uses only fundamental relations such as detailed balance and binless reweighting of configurations between ensembles. Previous methods, including the multistate Bennett acceptance ratio, discrete TRAM, and Markov state models are special cases and can be derived from the TRAM equations. TRAM is demonstrated by efficiently computing MEMMs in cases where other estimators break down, including the full thermodynamics and rare-event kinetics from high-dimensional simulation data of an all-atom protein–ligand binding model. PMID:27226302

Geometric integrator for simulations in the canonical ensemble

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

Tapias, Diego, E-mail: diego.tapias@nucleares.unam.mx; Sanders, David P., E-mail: dpsanders@ciencias.unam.mx; Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139

2016-08-28

We introduce a geometric integrator for molecular dynamics simulations of physical systems in the canonical ensemble that preserves the invariant distribution in equations arising from the density dynamics algorithm, with any possible type of thermostat. Our integrator thus constitutes a unified framework that allows the study and comparison of different thermostats and of their influence on the equilibrium and non-equilibrium (thermo-)dynamic properties of a system. To show the validity and the generality of the integrator, we implement it with a second-order, time-reversible method and apply it to the simulation of a Lennard-Jones system with three different thermostats, obtaining good conservationmore » of the geometrical properties and recovering the expected thermodynamic results. Moreover, to show the advantage of our geometric integrator over a non-geometric one, we compare the results with those obtained by using the non-geometric Gear integrator, which is frequently used to perform simulations in the canonical ensemble. The non-geometric integrator induces a drift in the invariant quantity, while our integrator has no such drift, thus ensuring that the system is effectively sampling the correct ensemble.« less

Clustering algorithms for identifying core atom sets and for assessing the precision of protein structure ensembles.

PubMed

Snyder, David A; Montelione, Gaetano T

2005-06-01

An important open question in the field of NMR-based biomolecular structure determination is how best to characterize the precision of the resulting ensemble of structures. Typically, the RMSD, as minimized in superimposing the ensemble of structures, is the preferred measure of precision. However, the presence of poorly determined atomic coordinates and multiple "RMSD-stable domains"--locally well-defined regions that are not aligned in global superimpositions--complicate RMSD calculations. In this paper, we present a method, based on a novel, structurally defined order parameter, for identifying a set of core atoms to use in determining superimpositions for RMSD calculations. In addition we present a method for deciding whether to partition that core atom set into "RMSD-stable domains" and, if so, how to determine partitioning of the core atom set. We demonstrate our algorithm and its application in calculating statistically sound RMSD values by applying it to a set of NMR-derived structural ensembles, superimposing each RMSD-stable domain (or the entire core atom set, where appropriate) found in each protein structure under consideration. A parameter calculated by our algorithm using a novel, kurtosis-based criterion, the epsilon-value, is a measure of precision of the superimposition that complements the RMSD. In addition, we compare our algorithm with previously described algorithms for determining core atom sets. The methods presented in this paper for biomolecular structure superimposition are quite general, and have application in many areas of structural bioinformatics and structural biology.

Network-induced chaos in integrate-and-fire neuronal ensembles.

PubMed

Zhou, Douglas; Rangan, Aaditya V; Sun, Yi; Cai, David

2009-09-01

It has been shown that a single standard linear integrate-and-fire (IF) neuron under a general time-dependent stimulus cannot possess chaotic dynamics despite the firing-reset discontinuity. Here we address the issue of whether conductance-based, pulsed-coupled network interactions can induce chaos in an IF neuronal ensemble. Using numerical methods, we demonstrate that all-to-all, homogeneously pulse-coupled IF neuronal networks can indeed give rise to chaotic dynamics under an external periodic current drive. We also provide a precise characterization of the largest Lyapunov exponent for these high dimensional nonsmooth dynamical systems. In addition, we present a stable and accurate numerical algorithm for evaluating the largest Lyapunov exponent, which can overcome difficulties encountered by traditional methods for these nonsmooth dynamical systems with degeneracy induced by, e.g., refractoriness of neurons.

Fast adaptive flat-histogram ensemble to enhance the sampling in large systems

NASA Astrophysics Data System (ADS)

Xu, Shun; Zhou, Xin; Jiang, Yi; Wang, YanTing

2015-09-01

An efficient novel algorithm was developed to estimate the Density of States (DOS) for large systems by calculating the ensemble means of an extensive physical variable, such as the potential energy, U, in generalized canonical ensembles to interpolate the interior reverse temperature curve , where S( U) is the logarithm of the DOS. This curve is computed with different accuracies in different energy regions to capture the dependence of the reverse temperature on U without setting prior grid in the U space. By combining with a U-compression transformation, we decrease the computational complexity from O( N 3/2) in the normal Wang Landau type method to O( N 1/2) in the current algorithm, as the degrees of freedom of system N. The efficiency of the algorithm is demonstrated by applying to Lennard Jones fluids with various N, along with its ability to find different macroscopic states, including metastable states.

An efficient ensemble learning method for gene microarray classification.

PubMed

Osareh, Alireza; Shadgar, Bita

2013-01-01

The gene microarray analysis and classification have demonstrated an effective way for the effective diagnosis of diseases and cancers. However, it has been also revealed that the basic classification techniques have intrinsic drawbacks in achieving accurate gene classification and cancer diagnosis. On the other hand, classifier ensembles have received increasing attention in various applications. Here, we address the gene classification issue using RotBoost ensemble methodology. This method is a combination of Rotation Forest and AdaBoost techniques which in turn preserve both desirable features of an ensemble architecture, that is, accuracy and diversity. To select a concise subset of informative genes, 5 different feature selection algorithms are considered. To assess the efficiency of the RotBoost, other nonensemble/ensemble techniques including Decision Trees, Support Vector Machines, Rotation Forest, AdaBoost, and Bagging are also deployed. Experimental results have revealed that the combination of the fast correlation-based feature selection method with ICA-based RotBoost ensemble is highly effective for gene classification. In fact, the proposed method can create ensemble classifiers which outperform not only the classifiers produced by the conventional machine learning but also the classifiers generated by two widely used conventional ensemble learning methods, that is, Bagging and AdaBoost.

Multi-model analysis in hydrological prediction

NASA Astrophysics Data System (ADS)

Lanthier, M.; Arsenault, R.; Brissette, F.

2017-12-01

Hydrologic modelling, by nature, is a simplification of the real-world hydrologic system. Therefore ensemble hydrological predictions thus obtained do not present the full range of possible streamflow outcomes, thereby producing ensembles which demonstrate errors in variance such as under-dispersion. Past studies show that lumped models used in prediction mode can return satisfactory results, especially when there is not enough information available on the watershed to run a distributed model. But all lumped models greatly simplify the complex processes of the hydrologic cycle. To generate more spread in the hydrologic ensemble predictions, multi-model ensembles have been considered. In this study, the aim is to propose and analyse a method that gives an ensemble streamflow prediction that properly represents the forecast probabilities and reduced ensemble bias. To achieve this, three simple lumped models are used to generate an ensemble. These will also be combined using multi-model averaging techniques, which generally generate a more accurate hydrogram than the best of the individual models in simulation mode. This new predictive combined hydrogram is added to the ensemble, thus creating a large ensemble which may improve the variability while also improving the ensemble mean bias. The quality of the predictions is then assessed on different periods: 2 weeks, 1 month, 3 months and 6 months using a PIT Histogram of the percentiles of the real observation volumes with respect to the volumes of the ensemble members. Initially, the models were run using historical weather data to generate synthetic flows. This worked for individual models, but not for the multi-model and for the large ensemble. Consequently, by performing data assimilation at each prediction period and thus adjusting the initial states of the models, the PIT Histogram could be constructed using the observed flows while allowing the use of the multi-model predictions. The under-dispersion has been largely corrected on short-term predictions. For the longer term, the addition of the multi-model member has been beneficial to the quality of the predictions, although it is too early to determine whether the gain is related to the addition of a member or if multi-model member has plus-value itself.

EFS: an ensemble feature selection tool implemented as R-package and web-application.

PubMed

Neumann, Ursula; Genze, Nikita; Heider, Dominik

2017-01-01

Feature selection methods aim at identifying a subset of features that improve the prediction performance of subsequent classification models and thereby also simplify their interpretability. Preceding studies demonstrated that single feature selection methods can have specific biases, whereas an ensemble feature selection has the advantage to alleviate and compensate for these biases. The software EFS (Ensemble Feature Selection) makes use of multiple feature selection methods and combines their normalized outputs to a quantitative ensemble importance. Currently, eight different feature selection methods have been integrated in EFS, which can be used separately or combined in an ensemble. EFS identifies relevant features while compensating specific biases of single methods due to an ensemble approach. Thereby, EFS can improve the prediction accuracy and interpretability in subsequent binary classification models. EFS can be downloaded as an R-package from CRAN or used via a web application at http://EFS.heiderlab.de.

Extreme Value Analysis of hydro meteorological extremes in the ClimEx Large-Ensemble

NASA Astrophysics Data System (ADS)

Wood, R. R.; Martel, J. L.; Willkofer, F.; von Trentini, F.; Schmid, F. J.; Leduc, M.; Frigon, A.; Ludwig, R.

2017-12-01

Many studies show an increase in the magnitude and frequency of hydrological extreme events in the course of climate change. However the contribution of natural variability to the magnitude and frequency of hydrological extreme events is not yet settled. A reliable estimate of extreme events is from great interest for water management and public safety. In the course of the ClimEx Project (www.climex-project.org) a new single-model large-ensemble was created by dynamically downscaling the CanESM2 large-ensemble with the Canadian Regional Climate Model version 5 (CRCM5) for an European Domain and a Northeastern North-American domain. By utilizing the ClimEx 50-Member Large-Ensemble (CRCM5 driven by CanESM2 Large-Ensemble) a thorough analysis of natural variability in extreme events is possible. Are the current extreme value statistical methods able to account for natural variability? How large is the natural variability for e.g. a 1/100 year return period derived from a 50-Member Large-Ensemble for Europe and Northeastern North-America? These questions should be answered by applying various generalized extreme value distributions (GEV) to the ClimEx Large-Ensemble. Hereby various return levels (5-, 10-, 20-, 30-, 60- and 100-years) based on various lengths of time series (20-, 30-, 50-, 100- and 1500-years) should be analyzed for the maximum one day precipitation (RX1d), the maximum three hourly precipitation (RX3h) and the streamflow for selected catchments in Europe. The long time series of the ClimEx Ensemble (7500 years) allows us to give a first reliable estimate of the magnitude and frequency of certain extreme events.

Multi-objective optimization for generating a weighted multi-model ensemble

NASA Astrophysics Data System (ADS)

Lee, H.

2017-12-01

Many studies have demonstrated that multi-model ensembles generally show better skill than each ensemble member. When generating weighted multi-model ensembles, the first step is measuring the performance of individual model simulations using observations. There is a consensus on the assignment of weighting factors based on a single evaluation metric. When considering only one evaluation metric, the weighting factor for each model is proportional to a performance score or inversely proportional to an error for the model. While this conventional approach can provide appropriate combinations of multiple models, the approach confronts a big challenge when there are multiple metrics under consideration. When considering multiple evaluation metrics, it is obvious that a simple averaging of multiple performance scores or model ranks does not address the trade-off problem between conflicting metrics. So far, there seems to be no best method to generate weighted multi-model ensembles based on multiple performance metrics. The current study applies the multi-objective optimization, a mathematical process that provides a set of optimal trade-off solutions based on a range of evaluation metrics, to combining multiple performance metrics for the global climate models and their dynamically downscaled regional climate simulations over North America and generating a weighted multi-model ensemble. NASA satellite data and the Regional Climate Model Evaluation System (RCMES) software toolkit are used for assessment of the climate simulations. Overall, the performance of each model differs markedly with strong seasonal dependence. Because of the considerable variability across the climate simulations, it is important to evaluate models systematically and make future projections by assigning optimized weighting factors to the models with relatively good performance. Our results indicate that the optimally weighted multi-model ensemble always shows better performance than an arithmetic ensemble mean and may provide reliable future projections.

A New Method for Determining Structure Ensemble: Application to a RNA Binding Di-Domain Protein.

PubMed

Liu, Wei; Zhang, Jingfeng; Fan, Jing-Song; Tria, Giancarlo; Grüber, Gerhard; Yang, Daiwen

2016-05-10

Structure ensemble determination is the basis of understanding the structure-function relationship of a multidomain protein with weak domain-domain interactions. Paramagnetic relaxation enhancement has been proven a powerful tool in the study of structure ensembles, but there exist a number of challenges such as spin-label flexibility, domain dynamics, and overfitting. Here we propose a new (to our knowledge) method to describe structure ensembles using a minimal number of conformers. In this method, individual domains are considered rigid; the position of each spin-label conformer and the structure of each protein conformer are defined by three and six orthogonal parameters, respectively. First, the spin-label ensemble is determined by optimizing the positions and populations of spin-label conformers against intradomain paramagnetic relaxation enhancements with a genetic algorithm. Subsequently, the protein structure ensemble is optimized using a more efficient genetic algorithm-based approach and an overfitting indicator, both of which were established in this work. The method was validated using a reference ensemble with a set of conformers whose populations and structures are known. This method was also applied to study the structure ensemble of the tandem di-domain of a poly (U) binding protein. The determined ensemble was supported by small-angle x-ray scattering and nuclear magnetic resonance relaxation data. The ensemble obtained suggests an induced fit mechanism for recognition of target RNA by the protein. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

The assisted prediction modelling frame with hybridisation and ensemble for business risk forecasting and an implementation

NASA Astrophysics Data System (ADS)

Li, Hui; Hong, Lu-Yao; Zhou, Qing; Yu, Hai-Jie

2015-08-01

The business failure of numerous companies results in financial crises. The high social costs associated with such crises have made people to search for effective tools for business risk prediction, among which, support vector machine is very effective. Several modelling means, including single-technique modelling, hybrid modelling, and ensemble modelling, have been suggested in forecasting business risk with support vector machine. However, existing literature seldom focuses on the general modelling frame for business risk prediction, and seldom investigates performance differences among different modelling means. We reviewed researches on forecasting business risk with support vector machine, proposed the general assisted prediction modelling frame with hybridisation and ensemble (APMF-WHAE), and finally, investigated the use of principal components analysis, support vector machine, random sampling, and group decision, under the general frame in forecasting business risk. Under the APMF-WHAE frame with support vector machine as the base predictive model, four specific predictive models were produced, namely, pure support vector machine, a hybrid support vector machine involved with principal components analysis, a support vector machine ensemble involved with random sampling and group decision, and an ensemble of hybrid support vector machine using group decision to integrate various hybrid support vector machines on variables produced from principle components analysis and samples from random sampling. The experimental results indicate that hybrid support vector machine and ensemble of hybrid support vector machines were able to produce dominating performance than pure support vector machine and support vector machine ensemble.

ENSO Bred Vectors in Coupled Ocean-Atmosphere General Circulation Models

NASA Technical Reports Server (NTRS)

Yang, S. C.; Cai, Ming; Kalnay, E.; Rienecker, M.; Yuan, G.; Toth, ZA.

2004-01-01

The breeding method has been implemented in the NASA Seasonal-to-Interannual Prediction Project (NSIPP) Coupled General Circulation Model (CGCM) with the goal of improving operational seasonal to interannual climate predictions through ensemble forecasting and data assimilation. The coupled instability as cap'tured by the breeding method is the first attempt to isolate the evolving ENSO instability and its corresponding global atmospheric response in a fully coupled ocean-atmosphere GCM. Our results show that the growth rate of the coupled bred vectors (BV) peaks at about 3 months before a background ENSO event. The dominant growing BV modes are reminiscent of the background ENSO anomalies and show a strong tropical response with wind/SST/thermocline interrelated in a manner similar to the background ENSO mode. They exhibit larger amplitudes in the eastern tropical Pacific, reflecting the natural dynamical sensitivity associated with the presence of the shallow thermocline. Moreover, the extratropical perturbations associated with these coupled BV modes reveal the variations related to the atmospheric teleconnection patterns associated with background ENSO variability, e.g. over the North Pacific and North America. A similar experiment was carried out with the NCEP/CFS03 CGCM. Comparisons between bred vectors from the NSIPP CGCM and NCEP/CFS03 CGCM demonstrate the robustness of the results. Our results strongly suggest that the breeding method can serve as a natural filter to identify the slowly varying, coupled instabilities in a coupled GCM, which can be used to construct ensemble perturbations for ensemble forecasts and to estimate the coupled background error covariance for coupled data assimilation.

Ensemble support vector machine classification of dementia using structural MRI and mini-mental state examination.

PubMed

Sørensen, Lauge; Nielsen, Mads

2018-05-15

The International Challenge for Automated Prediction of MCI from MRI data offered independent, standardized comparison of machine learning algorithms for multi-class classification of normal control (NC), mild cognitive impairment (MCI), converting MCI (cMCI), and Alzheimer's disease (AD) using brain imaging and general cognition. We proposed to use an ensemble of support vector machines (SVMs) that combined bagging without replacement and feature selection. SVM is the most commonly used algorithm in multivariate classification of dementia, and it was therefore valuable to evaluate the potential benefit of ensembling this type of classifier. The ensemble SVM, using either a linear or a radial basis function (RBF) kernel, achieved multi-class classification accuracies of 55.6% and 55.0% in the challenge test set (60 NC, 60 MCI, 60 cMCI, 60 AD), resulting in a third place in the challenge. Similar feature subset sizes were obtained for both kernels, and the most frequently selected MRI features were the volumes of the two hippocampal subregions left presubiculum and right subiculum. Post-challenge analysis revealed that enforcing a minimum number of selected features and increasing the number of ensemble classifiers improved classification accuracy up to 59.1%. The ensemble SVM outperformed single SVM classifications consistently in the challenge test set. Ensemble methods using bagging and feature selection can improve the performance of the commonly applied SVM classifier in dementia classification. This resulted in competitive classification accuracies in the International Challenge for Automated Prediction of MCI from MRI data. Copyright © 2018 Elsevier B.V. All rights reserved.

Use of Ensemble Numerical Weather Prediction Data for Inversely Determining Atmospheric Refractivity in Surface Ducting Conditions

NASA Astrophysics Data System (ADS)

Greenway, D. P.; Hackett, E.

2017-12-01

Under certain atmospheric refractivity conditions, propagated electromagnetic waves (EM) can become trapped between the surface and the bottom of the atmosphere's mixed layer, which is referred to as surface duct propagation. Being able to predict the presence of these surface ducts can reap many benefits to users and developers of sensing technologies and communication systems because they significantly influence the performance of these systems. However, the ability to directly measure or model a surface ducting layer is challenging due to the high spatial resolution and large spatial coverage needed to make accurate refractivity estimates for EM propagation; thus, inverse methods have become an increasingly popular way of determining atmospheric refractivity. This study uses data from the Coupled Ocean/Atmosphere Mesoscale Prediction System developed by the Naval Research Laboratory and instrumented helicopter (helo) measurements taken during the Wallops Island Field Experiment to evaluate the use of ensemble forecasts in refractivity inversions. Helo measurements and ensemble forecasts are optimized to a parametric refractivity model, and three experiments are performed to evaluate whether incorporation of ensemble forecast data aids in more timely and accurate inverse solutions using genetic algorithms. The results suggest that using optimized ensemble members as an initial population for the genetic algorithms generally enhances the accuracy and speed of the inverse solution; however, use of the ensemble data to restrict parameter search space yields mixed results. Inaccurate results are related to parameterization of the ensemble members' refractivity profile and the subsequent extraction of the parameter ranges to limit the search space.

Comparison of different deep learning approaches for parotid gland segmentation from CT images

NASA Astrophysics Data System (ADS)

Hänsch, Annika; Schwier, Michael; Gass, Tobias; Morgas, Tomasz; Haas, Benjamin; Klein, Jan; Hahn, Horst K.

2018-02-01

The segmentation of target structures and organs at risk is a crucial and very time-consuming step in radiotherapy planning. Good automatic methods can significantly reduce the time clinicians have to spend on this task. Due to its variability in shape and often low contrast to surrounding structures, segmentation of the parotid gland is especially challenging. Motivated by the recent success of deep learning, we study different deep learning approaches for parotid gland segmentation. Particularly, we compare 2D, 2D ensemble and 3D U-Net approaches and find that the 2D U-Net ensemble yields the best results with a mean Dice score of 0.817 on our test data. The ensemble approach reduces false positives without the need for an automatic region of interest detection. We also apply our trained 2D U-Net ensemble to segment the test data of the 2015 MICCAI head and neck auto-segmentation challenge. With a mean Dice score of 0.861, our classifier exceeds the highest mean score in the challenge. This shows that the method generalizes well onto data from independent sites. Since appropriate reference annotations are essential for training but often difficult and expensive to obtain, it is important to know how many samples are needed to properly train a neural network. We evaluate the classifier performance after training with differently sized training sets (50-450) and find that 250 cases (without using extensive data augmentation) are sufficient to obtain good results with the 2D ensemble. Adding more samples does not significantly improve the Dice score of the segmentations.

Thermodynamic-ensemble independence of solvation free energy.

PubMed

Chong, Song-Ho; Ham, Sihyun

2015-02-10

Solvation free energy is the fundamental thermodynamic quantity in solution chemistry. Recently, it has been suggested that the partial molar volume correction is necessary to convert the solvation free energy determined in different thermodynamic ensembles. Here, we demonstrate ensemble-independence of the solvation free energy on general thermodynamic grounds. Theoretical estimates of the solvation free energy based on the canonical or grand-canonical ensemble are pertinent to experiments carried out under constant pressure without any conversion.

Adaptive correction of ensemble forecasts

NASA Astrophysics Data System (ADS)

Pelosi, Anna; Battista Chirico, Giovanni; Van den Bergh, Joris; Vannitsem, Stephane

2017-04-01

Forecasts from numerical weather prediction (NWP) models often suffer from both systematic and non-systematic errors. These are present in both deterministic and ensemble forecasts, and originate from various sources such as model error and subgrid variability. Statistical post-processing techniques can partly remove such errors, which is particularly important when NWP outputs concerning surface weather variables are employed for site specific applications. Many different post-processing techniques have been developed. For deterministic forecasts, adaptive methods such as the Kalman filter are often used, which sequentially post-process the forecasts by continuously updating the correction parameters as new ground observations become available. These methods are especially valuable when long training data sets do not exist. For ensemble forecasts, well-known techniques are ensemble model output statistics (EMOS), and so-called "member-by-member" approaches (MBM). Here, we introduce a new adaptive post-processing technique for ensemble predictions. The proposed method is a sequential Kalman filtering technique that fully exploits the information content of the ensemble. One correction equation is retrieved and applied to all members, however the parameters of the regression equations are retrieved by exploiting the second order statistics of the forecast ensemble. We compare our new method with two other techniques: a simple method that makes use of a running bias correction of the ensemble mean, and an MBM post-processing approach that rescales the ensemble mean and spread, based on minimization of the Continuous Ranked Probability Score (CRPS). We perform a verification study for the region of Campania in southern Italy. We use two years (2014-2015) of daily meteorological observations of 2-meter temperature and 10-meter wind speed from 18 ground-based automatic weather stations distributed across the region, comparing them with the corresponding COSMO-LEPS ensemble forecasts. Deterministic verification scores (e.g., mean absolute error, bias) and probabilistic scores (e.g., CRPS) are used to evaluate the post-processing techniques. We conclude that the new adaptive method outperforms the simpler running bias-correction. The proposed adaptive method often outperforms the MBM method in removing bias. The MBM method has the advantage of correcting the ensemble spread, although it needs more training data.

On Statistics of Bi-Orthogonal Eigenvectors in Real and Complex Ginibre Ensembles: Combining Partial Schur Decomposition with Supersymmetry

NASA Astrophysics Data System (ADS)

Fyodorov, Yan V.

2018-06-01

We suggest a method of studying the joint probability density (JPD) of an eigenvalue and the associated `non-orthogonality overlap factor' (also known as the `eigenvalue condition number') of the left and right eigenvectors for non-selfadjoint Gaussian random matrices of size {N× N} . First we derive the general finite N expression for the JPD of a real eigenvalue {λ} and the associated non-orthogonality factor in the real Ginibre ensemble, and then analyze its `bulk' and `edge' scaling limits. The ensuing distribution is maximally heavy-tailed, so that all integer moments beyond normalization are divergent. A similar calculation for a complex eigenvalue z and the associated non-orthogonality factor in the complex Ginibre ensemble is presented as well and yields a distribution with the finite first moment. Its `bulk' scaling limit yields a distribution whose first moment reproduces the well-known result of Chalker and Mehlig (Phys Rev Lett 81(16):3367-3370, 1998), and we provide the `edge' scaling distribution for this case as well. Our method involves evaluating the ensemble average of products and ratios of integer and half-integer powers of characteristic polynomials for Ginibre matrices, which we perform in the framework of a supersymmetry approach. Our paper complements recent studies by Bourgade and Dubach (The distribution of overlaps between eigenvectors of Ginibre matrices, 2018. arXiv:1801.01219).

Artificial neural networks for efficient clustering of conformational ensembles and their potential for medicinal chemistry.

PubMed

Pandini, Alessandro; Fraccalvieri, Domenico; Bonati, Laura

2013-01-01

The biological function of proteins is strictly related to their molecular flexibility and dynamics: enzymatic activity, protein-protein interactions, ligand binding and allosteric regulation are important mechanisms involving protein motions. Computational approaches, such as Molecular Dynamics (MD) simulations, are now routinely used to study the intrinsic dynamics of target proteins as well as to complement molecular docking approaches. These methods have also successfully supported the process of rational design and discovery of new drugs. Identification of functionally relevant conformations is a key step in these studies. This is generally done by cluster analysis of the ensemble of structures in the MD trajectory. Recently Artificial Neural Network (ANN) approaches, in particular methods based on Self-Organising Maps (SOMs), have been reported performing more accurately and providing more consistent results than traditional clustering algorithms in various data-mining problems. In the specific case of conformational analysis, SOMs have been successfully used to compare multiple ensembles of protein conformations demonstrating a potential in efficiently detecting the dynamic signatures central to biological function. Moreover, examples of the use of SOMs to address problems relevant to other stages of the drug-design process, including clustering of docking poses, have been reported. In this contribution we review recent applications of ANN algorithms in analysing conformational and structural ensembles and we discuss their potential in computer-based approaches for medicinal chemistry.

Exploring the calibration of a wind forecast ensemble for energy applications

NASA Astrophysics Data System (ADS)

Heppelmann, Tobias; Ben Bouallegue, Zied; Theis, Susanne

2015-04-01

In the German research project EWeLiNE, Deutscher Wetterdienst (DWD) and Fraunhofer Institute for Wind Energy and Energy System Technology (IWES) are collaborating with three German Transmission System Operators (TSO) in order to provide the TSOs with improved probabilistic power forecasts. Probabilistic power forecasts are derived from probabilistic weather forecasts, themselves derived from ensemble prediction systems (EPS). Since the considered raw ensemble wind forecasts suffer from underdispersiveness and bias, calibration methods are developed for the correction of the model bias and the ensemble spread bias. The overall aim is to improve the ensemble forecasts such that the uncertainty of the possible weather deployment is depicted by the ensemble spread from the first forecast hours. Additionally, the ensemble members after calibration should remain physically consistent scenarios. We focus on probabilistic hourly wind forecasts with horizon of 21 h delivered by the convection permitting high-resolution ensemble system COSMO-DE-EPS which has become operational in 2012 at DWD. The ensemble consists of 20 ensemble members driven by four different global models. The model area includes whole Germany and parts of Central Europe with a horizontal resolution of 2.8 km and a vertical resolution of 50 model levels. For verification we use wind mast measurements around 100 m height that corresponds to the hub height of wind energy plants that belong to wind farms within the model area. Calibration of the ensemble forecasts can be performed by different statistical methods applied to the raw ensemble output. Here, we explore local bivariate Ensemble Model Output Statistics at individual sites and quantile regression with different predictors. Applying different methods, we already show an improvement of ensemble wind forecasts from COSMO-DE-EPS for energy applications. In addition, an ensemble copula coupling approach transfers the time-dependencies of the raw ensemble to the calibrated ensemble. The calibrated wind forecasts are evaluated first with univariate probabilistic scores and additionally with diagnostics of wind ramps in order to assess the time-consistency of the calibrated ensemble members.

Simulation of weak polyelectrolytes: a comparison between the constant pH and the reaction ensemble method

NASA Astrophysics Data System (ADS)

Landsgesell, Jonas; Holm, Christian; Smiatek, Jens

2017-03-01

The reaction ensemble and the constant pH method are well-known chemical equilibrium approaches to simulate protonation and deprotonation reactions in classical molecular dynamics and Monte Carlo simulations. In this article, we demonstrate the similarity between both methods under certain conditions. We perform molecular dynamics simulations of a weak polyelectrolyte in order to compare the titration curves obtained by both approaches. Our findings reveal a good agreement between the methods when the reaction ensemble is used to sweep the reaction constant. Pronounced differences between the reaction ensemble and the constant pH method can be observed for stronger acids and bases in terms of adaptive pH values. These deviations are due to the presence of explicit protons in the reaction ensemble method which induce a screening of electrostatic interactions between the charged titrable groups of the polyelectrolyte. The outcomes of our simulation hint to a better applicability of the reaction ensemble method for systems in confined geometries and titrable groups in polyelectrolytes with different pKa values.

Ensemble Data Mining Methods

NASA Technical Reports Server (NTRS)

Oza, Nikunj C.

2004-01-01

Ensemble Data Mining Methods, also known as Committee Methods or Model Combiners, are machine learning methods that leverage the power of multiple models to achieve better prediction accuracy than any of the individual models could on their own. The basic goal when designing an ensemble is the same as when establishing a committee of people: each member of the committee should be as competent as possible, but the members should be complementary to one another. If the members are not complementary, Le., if they always agree, then the committee is unnecessary---any one member is sufficient. If the members are complementary, then when one or a few members make an error, the probability is high that the remaining members can correct this error. Research in ensemble methods has largely revolved around designing ensembles consisting of competent yet complementary models.

Near-optimal protocols in complex nonequilibrium transformations

DOE PAGES

Gingrich, Todd R.; Rotskoff, Grant M.; Crooks, Gavin E.; ...

2016-08-29

The development of sophisticated experimental means to control nanoscale systems has motivated efforts to design driving protocols that minimize the energy dissipated to the environment. Computational models are a crucial tool in this practical challenge. In this paper, we describe a general method for sampling an ensemble of finite-time, nonequilibrium protocols biased toward a low average dissipation. In addition, we show that this scheme can be carried out very efficiently in several limiting cases. As an application, we sample the ensemble of low-dissipation protocols that invert the magnetization of a 2D Ising model and explore how the diversity of themore » protocols varies in response to constraints on the average dissipation. In this example, we find that there is a large set of protocols with average dissipation close to the optimal value, which we argue is a general phenomenon.« less

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

PubMed

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

2018-03-01

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

Individual differences in ensemble perception reveal multiple, independent levels of ensemble representation.

PubMed

Haberman, Jason; Brady, Timothy F; Alvarez, George A

2015-04-01

Ensemble perception, including the ability to "see the average" from a group of items, operates in numerous feature domains (size, orientation, speed, facial expression, etc.). Although the ubiquity of ensemble representations is well established, the large-scale cognitive architecture of this process remains poorly defined. We address this using an individual differences approach. In a series of experiments, observers saw groups of objects and reported either a single item from the group or the average of the entire group. High-level ensemble representations (e.g., average facial expression) showed complete independence from low-level ensemble representations (e.g., average orientation). In contrast, low-level ensemble representations (e.g., orientation and color) were correlated with each other, but not with high-level ensemble representations (e.g., facial expression and person identity). These results suggest that there is not a single domain-general ensemble mechanism, and that the relationship among various ensemble representations depends on how proximal they are in representational space. (c) 2015 APA, all rights reserved).

Generalization of information-based concepts in forecast verification

NASA Astrophysics Data System (ADS)

Tödter, J.; Ahrens, B.

2012-04-01

This work deals with information-theoretical methods in probabilistic forecast verification. Recent findings concerning the Ignorance Score are shortly reviewed, then the generalization to continuous forecasts is shown. For ensemble forecasts, the presented measures can be calculated exactly. The Brier Score (BS) and its generalizations to the multi-categorical Ranked Probability Score (RPS) and to the Continuous Ranked Probability Score (CRPS) are the prominent verification measures for probabilistic forecasts. Particularly, their decompositions into measures quantifying the reliability, resolution and uncertainty of the forecasts are attractive. Information theory sets up the natural framework for forecast verification. Recently, it has been shown that the BS is a second-order approximation of the information-based Ignorance Score (IGN), which also contains easily interpretable components and can also be generalized to a ranked version (RIGN). Here, the IGN, its generalizations and decompositions are systematically discussed in analogy to the variants of the BS. Additionally, a Continuous Ranked IGN (CRIGN) is introduced in analogy to the CRPS. The applicability and usefulness of the conceptually appealing CRIGN is illustrated, together with an algorithm to evaluate its components reliability, resolution, and uncertainty for ensemble-generated forecasts. This is also directly applicable to the more traditional CRPS.

A Novel Data-Driven Learning Method for Radar Target Detection in Nonstationary Environments

DTIC Science & Technology

2016-05-01

Classifier ensembles for changing environments,” in Multiple Classifier Systems, vol. 3077, F. Roli, J. Kittler and T. Windeatt, Eds. New York, NY...Dec. 2006, pp. 1113–1118. [21] J. Z. Kolter and M. A. Maloof, “Dynamic weighted majority: An ensemble method for drifting concepts,” J. Mach. Learn...Trans. Neural Netw., vol. 22, no. 10, pp. 1517–1531, Oct. 2011. [23] R. Polikar, “ Ensemble learning,” in Ensemble Machine Learning: Methods and

Comparing Planning Hydrologic Ensembles associated with Paleoclimate, Projected Climate, and blended Climate Information Sets

NASA Astrophysics Data System (ADS)

Brekke, L. D.; Prairie, J.; Pruitt, T.; Rajagopalan, B.; Woodhouse, C.

2008-12-01

Water resources adaptation planning under climate change involves making assumptions about probabilistic water supply conditions, which are linked to a given climate context (e.g., instrument records, paleoclimate indicators, projected climate data, or blend of these). Methods have been demonstrated to associate water supply assumptions with any of these climate information types. Additionally, demonstrations have been offered that represent these information types in a scenario-rich (ensemble) planning framework, either via ensembles (e.g., survey of many climate projections) or stochastic modeling (e.g., based on instrument records or paleoclimate indicators). If the planning goal involves using a hydrologic ensemble that jointly reflects paleoclimate (e.g., lower- frequency variations) and projected climate information (e.g., monthly to annual trends), methods are required to guide how these information types might be translated into water supply assumptions. However, even if such a method exists, there is lack of understanding on how such a hydrologic ensemble might differ from ensembles developed relative to paleoclimate or projected climate information alone. This research explores two questions: (1) how might paleoclimate and projected climate information be blended into an planning hydrologic ensemble, and (2) how does a planning hydrologic ensemble differ when associated with the individual climate information types (i.e. instrumental records, paleoclimate, projected climate, or blend of the latter two). Case study basins include the Gunnison River Basin in Colorado and the Missouri River Basin above Toston in Montana. Presentation will highlight ensemble development methods by information type, and comparison of ensemble results.

Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method.

PubMed

Lu, Qing; Kim, Jaegil; Straub, John E

2013-03-14

The generalized Replica Exchange Method (gREM) is extended into the isobaric-isothermal ensemble, and applied to simulate a vapor-liquid phase transition in Lennard-Jones fluids. Merging an optimally designed generalized ensemble sampling with replica exchange, gREM is particularly well suited for the effective simulation of first-order phase transitions characterized by "backbending" in the statistical temperature. While the metastable and unstable states in the vicinity of the first-order phase transition are masked by the enthalpy gap in temperature replica exchange method simulations, they are transformed into stable states through the parameterized effective sampling weights in gREM simulations, and join vapor and liquid phases with a succession of unimodal enthalpy distributions. The enhanced sampling across metastable and unstable states is achieved without the need to identify a "good" order parameter for biased sampling. We performed gREM simulations at various pressures below and near the critical pressure to examine the change in behavior of the vapor-liquid phase transition at different pressures. We observed a crossover from the first-order phase transition at low pressure, characterized by the backbending in the statistical temperature and the "kink" in the Gibbs free energy, to a continuous second-order phase transition near the critical pressure. The controlling mechanisms of nucleation and continuous phase transition are evident and the coexistence properties and phase diagram are found in agreement with literature results.

Assessing the predictive capability of randomized tree-based ensembles in streamflow modelling

NASA Astrophysics Data System (ADS)

Galelli, S.; Castelletti, A.

2013-02-01

Combining randomization methods with ensemble prediction is emerging as an effective option to balance accuracy and computational efficiency in data-driven modeling. In this paper we investigate the prediction capability of extremely randomized trees (Extra-Trees), in terms of accuracy, explanation ability and computational efficiency, in a streamflow modeling exercise. Extra-Trees are a totally randomized tree-based ensemble method that (i) alleviates the poor generalization property and tendency to overfitting of traditional standalone decision trees (e.g. CART); (ii) is computationally very efficient; and, (iii) allows to infer the relative importance of the input variables, which might help in the ex-post physical interpretation of the model. The Extra-Trees potential is analyzed on two real-world case studies (Marina catchment (Singapore) and Canning River (Western Australia)) representing two different morphoclimatic contexts comparatively with other tree-based methods (CART and M5) and parametric data-driven approaches (ANNs and multiple linear regression). Results show that Extra-Trees perform comparatively well to the best of the benchmarks (i.e. M5) in both the watersheds, while outperforming the other approaches in terms of computational requirement when adopted on large datasets. In addition, the ranking of the input variable provided can be given a physically meaningful interpretation.

Quantum clustering and network analysis of MD simulation trajectories to probe the conformational ensembles of protein-ligand interactions.

PubMed

Bhattacharyya, Moitrayee; Vishveshwara, Saraswathi

2011-07-01

In this article, we present a novel application of a quantum clustering (QC) technique to objectively cluster the conformations, sampled by molecular dynamics simulations performed on different ligand bound structures of the protein. We further portray each conformational population in terms of dynamically stable network parameters which beautifully capture the ligand induced variations in the ensemble in atomistic detail. The conformational populations thus identified by the QC method and verified by network parameters are evaluated for different ligand bound states of the protein pyrrolysyl-tRNA synthetase (DhPylRS) from D. hafniense. The ligand/environment induced re-distribution of protein conformational ensembles forms the basis for understanding several important biological phenomena such as allostery and enzyme catalysis. The atomistic level characterization of each population in the conformational ensemble in terms of the re-orchestrated networks of amino acids is a challenging problem, especially when the changes are minimal at the backbone level. Here we demonstrate that the QC method is sensitive to such subtle changes and is able to cluster MD snapshots which are similar at the side-chain interaction level. Although we have applied these methods on simulation trajectories of a modest time scale (20 ns each), we emphasize that our methodology provides a general approach towards an objective clustering of large-scale MD simulation data and may be applied to probe multistate equilibria at higher time scales, and to problems related to protein folding for any protein or protein-protein/RNA/DNA complex of interest with a known structure.

Dynamic principle for ensemble control tools.

PubMed

Samoletov, A; Vasiev, B

2017-11-28

Dynamical equations describing physical systems in contact with a thermal bath are commonly extended by mathematical tools called "thermostats." These tools are designed for sampling ensembles in statistical mechanics. Here we propose a dynamic principle underlying a range of thermostats which is derived using fundamental laws of statistical physics and ensures invariance of the canonical measure. The principle covers both stochastic and deterministic thermostat schemes. Our method has a clear advantage over a range of proposed and widely used thermostat schemes that are based on formal mathematical reasoning. Following the derivation of the proposed principle, we show its generality and illustrate its applications including design of temperature control tools that differ from the Nosé-Hoover-Langevin scheme.

A common fallacy in climate model evaluation

NASA Astrophysics Data System (ADS)

Annan, J. D.; Hargreaves, J. C.; Tachiiri, K.

2012-04-01

We discuss the assessment of model ensembles such as that arising from the CMIP3 coordinated multi-model experiments. An important aspect of this is not merely the closeness of the models to observations in absolute terms but also the reliability of the ensemble spread as an indication of uncertainty. In this context, it has been widely argued that the multi-model ensemble of opportunity is insufficiently broad to adequately represent uncertainties regarding future climate change. For example, the IPCC AR4 summarises the consensus with the sentence: "Those studies also suggest that the current AOGCMs may not cover the full range of uncertainty for climate sensitivity." Similar claims have been made in the literature for other properties of the climate system, including the transient climate response and efficiency of ocean heat uptake. Comparison of model outputs with observations of the climate system forms an essential component of model assessment and is crucial for building our confidence in model predictions. However, methods for undertaking this comparison are not always clearly justified and understood. Here we show that the popular approach which forms the basis for the above claims, of comparing the ensemble spread to a so-called "observationally-constrained pdf", can be highly misleading. Such a comparison will almost certainly result in disagreement, but in reality tells us little about the performance of the ensemble. We present an alternative approach based on an assessment of the predictive performance of the ensemble, and show how it may lead to very different, and rather more encouraging, conclusions. We additionally outline some necessary conditions for an ensemble (or more generally, a probabilistic prediction) to be challenged by an observation.

Comparison of Basic and Ensemble Data Mining Methods in Predicting 5-Year Survival of Colorectal Cancer Patients.

PubMed

Pourhoseingholi, Mohamad Amin; Kheirian, Sedigheh; Zali, Mohammad Reza

2017-12-01

Colorectal cancer (CRC) is one of the most common malignancies and cause of cancer mortality worldwide. Given the importance of predicting the survival of CRC patients and the growing use of data mining methods, this study aims to compare the performance of models for predicting 5-year survival of CRC patients using variety of basic and ensemble data mining methods. The CRC dataset from The Shahid Beheshti University of Medical Sciences Research Center for Gastroenterology and Liver Diseases were used for prediction and comparative study of the base and ensemble data mining techniques. Feature selection methods were used to select predictor attributes for classification. The WEKA toolkit and MedCalc software were respectively utilized for creating and comparing the models. The obtained results showed that the predictive performance of developed models was altogether high (all greater than 90%). Overall, the performance of ensemble models was higher than that of basic classifiers and the best result achieved by ensemble voting model in terms of area under the ROC curve (AUC= 0.96). AUC Comparison of models showed that the ensemble voting method significantly outperformed all models except for two methods of Random Forest (RF) and Bayesian Network (BN) considered the overlapping 95% confidence intervals. This result may indicate high predictive power of these two methods along with ensemble voting for predicting 5-year survival of CRC patients.

The role of ensemble post-processing for modeling the ensemble tail

NASA Astrophysics Data System (ADS)

Van De Vyver, Hans; Van Schaeybroeck, Bert; Vannitsem, Stéphane

2016-04-01

The past decades the numerical weather prediction community has witnessed a paradigm shift from deterministic to probabilistic forecast and state estimation (Buizza and Leutbecher, 2015; Buizza et al., 2008), in an attempt to quantify the uncertainties associated with initial-condition and model errors. An important benefit of a probabilistic framework is the improved prediction of extreme events. However, one may ask to what extent such model estimates contain information on the occurrence probability of extreme events and how this information can be optimally extracted. Different approaches have been proposed and applied on real-world systems which, based on extreme value theory, allow the estimation of extreme-event probabilities conditional on forecasts and state estimates (Ferro, 2007; Friederichs, 2010). Using ensemble predictions generated with a model of low dimensionality, a thorough investigation is presented quantifying the change of predictability of extreme events associated with ensemble post-processing and other influencing factors including the finite ensemble size, lead time and model assumption and the use of different covariates (ensemble mean, maximum, spread...) for modeling the tail distribution. Tail modeling is performed by deriving extreme-quantile estimates using peak-over-threshold representation (generalized Pareto distribution) or quantile regression. Common ensemble post-processing methods aim to improve mostly the ensemble mean and spread of a raw forecast (Van Schaeybroeck and Vannitsem, 2015). Conditional tail modeling, on the other hand, is a post-processing in itself, focusing on the tails only. Therefore, it is unclear how applying ensemble post-processing prior to conditional tail modeling impacts the skill of extreme-event predictions. This work is investigating this question in details. Buizza, Leutbecher, and Isaksen, 2008: Potential use of an ensemble of analyses in the ECMWF Ensemble Prediction System, Q. J. R. Meteorol. Soc. 134: 2051-2066.Buizza and Leutbecher, 2015: The forecast skill horizon, Q. J. R. Meteorol. Soc. 141: 3366-3382.Ferro, 2007: A probability model for verifying deterministic forecasts of extreme events. Weather and Forecasting 22 (5), 1089-1100.Friederichs, 2010: Statistical downscaling of extreme precipitation events using extreme value theory. Extremes 13, 109-132.Van Schaeybroeck and Vannitsem, 2015: Ensemble post-processing using member-by-member approaches: theoretical aspects. Q.J.R. Meteorol. Soc., 141: 807-818.

ON THE MINIMAL ACCURACY REQUIRED FOR SIMULATING SELF-GRAVITATING SYSTEMS BY MEANS OF DIRECT N-BODY METHODS

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

Portegies Zwart, Simon; Boekholt, Tjarda

2014-04-10

The conservation of energy, linear momentum, and angular momentum are important drivers of our physical understanding of the evolution of the universe. These quantities are also conserved in Newton's laws of motion under gravity. Numerical integration of the associated equations of motion is extremely challenging, in particular due to the steady growth of numerical errors (by round-off and discrete time-stepping and the exponential divergence between two nearby solutions. As a result, numerical solutions to the general N-body problem are intrinsically questionable. Using brute force integrations to arbitrary numerical precision we demonstrate empirically that ensembles of different realizations of resonant three-bodymore » interactions produce statistically indistinguishable results. Although individual solutions using common integration methods are notoriously unreliable, we conjecture that an ensemble of approximate three-body solutions accurately represents an ensemble of true solutions, so long as the energy during integration is conserved to better than 1/10. We therefore provide an independent confirmation that previous work on self-gravitating systems can actually be trusted, irrespective of the intrinsically chaotic nature of the N-body problem.« less

Improving ECG Classification Accuracy Using an Ensemble of Neural Network Modules

PubMed Central

Javadi, Mehrdad; Ebrahimpour, Reza; Sajedin, Atena; Faridi, Soheil; Zakernejad, Shokoufeh

2011-01-01

This paper illustrates the use of a combined neural network model based on Stacked Generalization method for classification of electrocardiogram (ECG) beats. In conventional Stacked Generalization method, the combiner learns to map the base classifiers' outputs to the target data. We claim adding the input pattern to the base classifiers' outputs helps the combiner to obtain knowledge about the input space and as the result, performs better on the same task. Experimental results support our claim that the additional knowledge according to the input space, improves the performance of the proposed method which is called Modified Stacked Generalization. In particular, for classification of 14966 ECG beats that were not previously seen during training phase, the Modified Stacked Generalization method reduced the error rate for 12.41% in comparison with the best of ten popular classifier fusion methods including Max, Min, Average, Product, Majority Voting, Borda Count, Decision Templates, Weighted Averaging based on Particle Swarm Optimization and Stacked Generalization. PMID:22046232

Similarity Measures for Protein Ensembles

PubMed Central

Lindorff-Larsen, Kresten; Ferkinghoff-Borg, Jesper

2009-01-01

Analyses of similarities and changes in protein conformation can provide important information regarding protein function and evolution. Many scores, including the commonly used root mean square deviation, have therefore been developed to quantify the similarities of different protein conformations. However, instead of examining individual conformations it is in many cases more relevant to analyse ensembles of conformations that have been obtained either through experiments or from methods such as molecular dynamics simulations. We here present three approaches that can be used to compare conformational ensembles in the same way as the root mean square deviation is used to compare individual pairs of structures. The methods are based on the estimation of the probability distributions underlying the ensembles and subsequent comparison of these distributions. We first validate the methods using a synthetic example from molecular dynamics simulations. We then apply the algorithms to revisit the problem of ensemble averaging during structure determination of proteins, and find that an ensemble refinement method is able to recover the correct distribution of conformations better than standard single-molecule refinement. PMID:19145244

A Statistical Description of Neural Ensemble Dynamics

PubMed Central

Long, John D.; Carmena, Jose M.

2011-01-01

The growing use of multi-channel neural recording techniques in behaving animals has produced rich datasets that hold immense potential for advancing our understanding of how the brain mediates behavior. One limitation of these techniques is they do not provide important information about the underlying anatomical connections among the recorded neurons within an ensemble. Inferring these connections is often intractable because the set of possible interactions grows exponentially with ensemble size. This is a fundamental challenge one confronts when interpreting these data. Unfortunately, the combination of expert knowledge and ensemble data is often insufficient for selecting a unique model of these interactions. Our approach shifts away from modeling the network diagram of the ensemble toward analyzing changes in the dynamics of the ensemble as they relate to behavior. Our contribution consists of adapting techniques from signal processing and Bayesian statistics to track the dynamics of ensemble data on time-scales comparable with behavior. We employ a Bayesian estimator to weigh prior information against the available ensemble data, and use an adaptive quantization technique to aggregate poorly estimated regions of the ensemble data space. Importantly, our method is capable of detecting changes in both the magnitude and structure of correlations among neurons missed by firing rate metrics. We show that this method is scalable across a wide range of time-scales and ensemble sizes. Lastly, the performance of this method on both simulated and real ensemble data is used to demonstrate its utility. PMID:22319486

The Upper and Lower Bounds of the Prediction Accuracies of Ensemble Methods for Binary Classification

PubMed Central

Wang, Xueyi; Davidson, Nicholas J.

2011-01-01

Ensemble methods have been widely used to improve prediction accuracy over individual classifiers. In this paper, we achieve a few results about the prediction accuracies of ensemble methods for binary classification that are missed or misinterpreted in previous literature. First we show the upper and lower bounds of the prediction accuracies (i.e. the best and worst possible prediction accuracies) of ensemble methods. Next we show that an ensemble method can achieve > 0.5 prediction accuracy, while individual classifiers have < 0.5 prediction accuracies. Furthermore, for individual classifiers with different prediction accuracies, the average of the individual accuracies determines the upper and lower bounds. We perform two experiments to verify the results and show that it is hard to achieve the upper and lower bounds accuracies by random individual classifiers and better algorithms need to be developed. PMID:21853162

SSAGES: Software Suite for Advanced General Ensemble Simulations

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

Sidky, Hythem; Colón, Yamil J.; Helfferich, Julian

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods, and that facilitates implementation of new techniquesmore » as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques—including adaptive biasing force, string methods, and forward flux sampling—that extract meaningful free energy and transition path data from all-atom and coarse grained simulations. A noteworthy feature of SSAGES is a user-friendly framework that facilitates further development and implementation of new methods and collective variables. In this work, the use of SSAGES is illustrated in the context of simple representative applications involving distinct methods and different collective variables that are available in the current release of the suite.« less

SSAGES: Software Suite for Advanced General Ensemble Simulations.

PubMed

Sidky, Hythem; Colón, Yamil J; Helfferich, Julian; Sikora, Benjamin J; Bezik, Cody; Chu, Weiwei; Giberti, Federico; Guo, Ashley Z; Jiang, Xikai; Lequieu, Joshua; Li, Jiyuan; Moller, Joshua; Quevillon, Michael J; Rahimi, Mohammad; Ramezani-Dakhel, Hadi; Rathee, Vikramjit S; Reid, Daniel R; Sevgen, Emre; Thapar, Vikram; Webb, Michael A; Whitmer, Jonathan K; de Pablo, Juan J

2018-01-28

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods and that facilitates implementation of new techniques as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques-including adaptive biasing force, string methods, and forward flux sampling-that extract meaningful free energy and transition path data from all-atom and coarse-grained simulations. A noteworthy feature of SSAGES is a user-friendly framework that facilitates further development and implementation of new methods and collective variables. In this work, the use of SSAGES is illustrated in the context of simple representative applications involving distinct methods and different collective variables that are available in the current release of the suite. The code may be found at: https://github.com/MICCoM/SSAGES-public.

SSAGES: Software Suite for Advanced General Ensemble Simulations

NASA Astrophysics Data System (ADS)

Sidky, Hythem; Colón, Yamil J.; Helfferich, Julian; Sikora, Benjamin J.; Bezik, Cody; Chu, Weiwei; Giberti, Federico; Guo, Ashley Z.; Jiang, Xikai; Lequieu, Joshua; Li, Jiyuan; Moller, Joshua; Quevillon, Michael J.; Rahimi, Mohammad; Ramezani-Dakhel, Hadi; Rathee, Vikramjit S.; Reid, Daniel R.; Sevgen, Emre; Thapar, Vikram; Webb, Michael A.; Whitmer, Jonathan K.; de Pablo, Juan J.

2018-01-01

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods and that facilitates implementation of new techniques as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques—including adaptive biasing force, string methods, and forward flux sampling—that extract meaningful free energy and transition path data from all-atom and coarse-grained simulations. A noteworthy feature of SSAGES is a user-friendly framework that facilitates further development and implementation of new methods and collective variables. In this work, the use of SSAGES is illustrated in the context of simple representative applications involving distinct methods and different collective variables that are available in the current release of the suite. The code may be found at: https://github.com/MICCoM/SSAGES-public.

Characterizing ISI and sub-threshold membrane potential distributions: Ensemble of IF neurons with random squared-noise intensity.

PubMed

Kumar, Sanjeev; Karmeshu

2018-04-01

A theoretical investigation is presented that characterizes the emerging sub-threshold membrane potential and inter-spike interval (ISI) distributions of an ensemble of IF neurons that group together and fire together. The squared-noise intensity σ 2 of the ensemble of neurons is treated as a random variable to account for the electrophysiological variations across population of nearly identical neurons. Employing superstatistical framework, both ISI distribution and sub-threshold membrane potential distribution of neuronal ensemble are obtained in terms of generalized K-distribution. The resulting distributions exhibit asymptotic behavior akin to stretched exponential family. Extensive simulations of the underlying SDE with random σ 2 are carried out. The results are found to be in excellent agreement with the analytical results. The analysis has been extended to cover the case corresponding to independent random fluctuations in drift in addition to random squared-noise intensity. The novelty of the proposed analytical investigation for the ensemble of IF neurons is that it yields closed form expressions of probability distributions in terms of generalized K-distribution. Based on a record of spiking activity of thousands of neurons, the findings of the proposed model are validated. The squared-noise intensity σ 2 of identified neurons from the data is found to follow gamma distribution. The proposed generalized K-distribution is found to be in excellent agreement with that of empirically obtained ISI distribution of neuronal ensemble. Copyright © 2018 Elsevier B.V. All rights reserved.

Comparing generalized ensemble methods for sampling of systems with many degrees of freedom

DOE PAGES

Lincoff, James; Sasmal, Sukanya; Head-Gordon, Teresa

2016-11-03

Here, we compare two standard replica exchange methods using temperature and dielectric constant as the scaling variables for independent replicas against two new corresponding enhanced sampling methods based on non-equilibrium statistical cooling (temperature) or descreening (dielectric). We test the four methods on a rough 1D potential as well as for alanine dipeptide in water, for which their relatively small phase space allows for the ability to define quantitative convergence metrics. We show that both dielectric methods are inferior to the temperature enhanced sampling methods, and in turn show that temperature cool walking (TCW) systematically outperforms the standard temperature replica exchangemore » (TREx) method. We extend our comparisons of the TCW and TREx methods to the 5 residue met-enkephalin peptide, in which we evaluate the Kullback-Leibler divergence metric to show that the rate of convergence between two independent trajectories is faster for TCW compared to TREx. Finally we apply the temperature methods to the 42 residue amyloid-β peptide in which we find non-negligible differences in the disordered ensemble using TCW compared to the standard TREx. All four methods have been made available as software through the OpenMM Omnia software consortium.« less

Comparing generalized ensemble methods for sampling of systems with many degrees of freedom.

PubMed

Lincoff, James; Sasmal, Sukanya; Head-Gordon, Teresa

2016-11-07

We compare two standard replica exchange methods using temperature and dielectric constant as the scaling variables for independent replicas against two new corresponding enhanced sampling methods based on non-equilibrium statistical cooling (temperature) or descreening (dielectric). We test the four methods on a rough 1D potential as well as for alanine dipeptide in water, for which their relatively small phase space allows for the ability to define quantitative convergence metrics. We show that both dielectric methods are inferior to the temperature enhanced sampling methods, and in turn show that temperature cool walking (TCW) systematically outperforms the standard temperature replica exchange (TREx) method. We extend our comparisons of the TCW and TREx methods to the 5 residue met-enkephalin peptide, in which we evaluate the Kullback-Leibler divergence metric to show that the rate of convergence between two independent trajectories is faster for TCW compared to TREx. Finally we apply the temperature methods to the 42 residue amyloid-β peptide in which we find non-negligible differences in the disordered ensemble using TCW compared to the standard TREx. All four methods have been made available as software through the OpenMM Omnia software consortium (http://www.omnia.md/).

Conformational ensembles of RNA oligonucleotides from integrating NMR and molecular simulations.

PubMed

Bottaro, Sandro; Bussi, Giovanni; Kennedy, Scott D; Turner, Douglas H; Lindorff-Larsen, Kresten

2018-05-01

RNA molecules are key players in numerous cellular processes and are characterized by a complex relationship between structure, dynamics, and function. Despite their apparent simplicity, RNA oligonucleotides are very flexible molecules, and understanding their internal dynamics is particularly challenging using experimental data alone. We show how to reconstruct the conformational ensemble of four RNA tetranucleotides by combining atomistic molecular dynamics simulations with nuclear magnetic resonance spectroscopy data. The goal is achieved by reweighting simulations using a maximum entropy/Bayesian approach. In this way, we overcome problems of current simulation methods, as well as in interpreting ensemble- and time-averaged experimental data. We determine the populations of different conformational states by considering several nuclear magnetic resonance parameters and point toward properties that are not captured by state-of-the-art molecular force fields. Although our approach is applied on a set of model systems, it is fully general and may be used to study the conformational dynamics of flexible biomolecules and to detect inaccuracies in molecular dynamics force fields.

Active classifier selection for RGB-D object categorization using a Markov random field ensemble method

NASA Astrophysics Data System (ADS)

Durner, Maximilian; Márton, Zoltán.; Hillenbrand, Ulrich; Ali, Haider; Kleinsteuber, Martin

2017-03-01

In this work, a new ensemble method for the task of category recognition in different environments is presented. The focus is on service robotic perception in an open environment, where the robot's task is to recognize previously unseen objects of predefined categories, based on training on a public dataset. We propose an ensemble learning approach to be able to flexibly combine complementary sources of information (different state-of-the-art descriptors computed on color and depth images), based on a Markov Random Field (MRF). By exploiting its specific characteristics, the MRF ensemble method can also be executed as a Dynamic Classifier Selection (DCS) system. In the experiments, the committee- and topology-dependent performance boost of our ensemble is shown. Despite reduced computational costs and using less information, our strategy performs on the same level as common ensemble approaches. Finally, the impact of large differences between datasets is analyzed.

Concrete ensemble Kalman filters with rigorous catastrophic filter divergence

PubMed Central

Kelly, David; Majda, Andrew J.; Tong, Xin T.

2015-01-01

The ensemble Kalman filter and ensemble square root filters are data assimilation methods used to combine high-dimensional, nonlinear dynamical models with observed data. Ensemble methods are indispensable tools in science and engineering and have enjoyed great success in geophysical sciences, because they allow for computationally cheap low-ensemble-state approximation for extremely high-dimensional turbulent forecast models. From a theoretical perspective, the dynamical properties of these methods are poorly understood. One of the central mysteries is the numerical phenomenon known as catastrophic filter divergence, whereby ensemble-state estimates explode to machine infinity, despite the true state remaining in a bounded region. In this article we provide a breakthrough insight into the phenomenon, by introducing a simple and natural forecast model that transparently exhibits catastrophic filter divergence under all ensemble methods and a large set of initializations. For this model, catastrophic filter divergence is not an artifact of numerical instability, but rather a true dynamical property of the filter. The divergence is not only validated numerically but also proven rigorously. The model cleanly illustrates mechanisms that give rise to catastrophic divergence and confirms intuitive accounts of the phenomena given in past literature. PMID:26261335

Concrete ensemble Kalman filters with rigorous catastrophic filter divergence.

PubMed

Kelly, David; Majda, Andrew J; Tong, Xin T

2015-08-25

The ensemble Kalman filter and ensemble square root filters are data assimilation methods used to combine high-dimensional, nonlinear dynamical models with observed data. Ensemble methods are indispensable tools in science and engineering and have enjoyed great success in geophysical sciences, because they allow for computationally cheap low-ensemble-state approximation for extremely high-dimensional turbulent forecast models. From a theoretical perspective, the dynamical properties of these methods are poorly understood. One of the central mysteries is the numerical phenomenon known as catastrophic filter divergence, whereby ensemble-state estimates explode to machine infinity, despite the true state remaining in a bounded region. In this article we provide a breakthrough insight into the phenomenon, by introducing a simple and natural forecast model that transparently exhibits catastrophic filter divergence under all ensemble methods and a large set of initializations. For this model, catastrophic filter divergence is not an artifact of numerical instability, but rather a true dynamical property of the filter. The divergence is not only validated numerically but also proven rigorously. The model cleanly illustrates mechanisms that give rise to catastrophic divergence and confirms intuitive accounts of the phenomena given in past literature.

Towards an Australian ensemble streamflow forecasting system for flood prediction and water management

NASA Astrophysics Data System (ADS)

Bennett, J.; David, R. E.; Wang, Q.; Li, M.; Shrestha, D. L.

2016-12-01

Flood forecasting in Australia has historically relied on deterministic forecasting models run only when floods are imminent, with considerable forecaster input and interpretation. These now co-existed with a continually available 7-day streamflow forecasting service (also deterministic) aimed at operational water management applications such as environmental flow releases. The 7-day service is not optimised for flood prediction. We describe progress on developing a system for ensemble streamflow forecasting that is suitable for both flood prediction and water management applications. Precipitation uncertainty is handled through post-processing of Numerical Weather Prediction (NWP) output with a Bayesian rainfall post-processor (RPP). The RPP corrects biases, downscales NWP output, and produces reliable ensemble spread. Ensemble precipitation forecasts are used to force a semi-distributed conceptual rainfall-runoff model. Uncertainty in precipitation forecasts is insufficient to reliably describe streamflow forecast uncertainty, particularly at shorter lead-times. We characterise hydrological prediction uncertainty separately with a 4-stage error model. The error model relies on data transformation to ensure residuals are homoscedastic and symmetrically distributed. To ensure streamflow forecasts are accurate and reliable, the residuals are modelled using a mixture-Gaussian distribution with distinct parameters for the rising and falling limbs of the forecast hydrograph. In a case study of the Murray River in south-eastern Australia, we show ensemble predictions of floods generally have lower errors than deterministic forecasting methods. We also discuss some of the challenges in operationalising short-term ensemble streamflow forecasts in Australia, including meeting the needs for accurate predictions across all flow ranges and comparing forecasts generated by event and continuous hydrological models.

Confidence-based ensemble for GBM brain tumor segmentation

NASA Astrophysics Data System (ADS)

Huo, Jing; van Rikxoort, Eva M.; Okada, Kazunori; Kim, Hyun J.; Pope, Whitney; Goldin, Jonathan; Brown, Matthew

2011-03-01

It is a challenging task to automatically segment glioblastoma multiforme (GBM) brain tumors on T1w post-contrast isotropic MR images. A semi-automated system using fuzzy connectedness has recently been developed for computing the tumor volume that reduces the cost of manual annotation. In this study, we propose a an ensemble method that combines multiple segmentation results into a final ensemble one. The method is evaluated on a dataset of 20 cases from a multi-center pharmaceutical drug trial and compared to the fuzzy connectedness method. Three individual methods were used in the framework: fuzzy connectedness, GrowCut, and voxel classification. The combination method is a confidence map averaging (CMA) method. The CMA method shows an improved ROC curve compared to the fuzzy connectedness method (p < 0.001). The CMA ensemble result is more robust compared to the three individual methods.

Measuring effective temperatures in a generalized Gibbs ensemble

NASA Astrophysics Data System (ADS)

Foini, Laura; Gambassi, Andrea; Konik, Robert; Cugliandolo, Leticia F.

2017-05-01

The local physical properties of an isolated quantum statistical system in the stationary state reached long after a quench are generically described by the Gibbs ensemble, which involves only its Hamiltonian and the temperature as a parameter. If the system is instead integrable, additional quantities conserved by the dynamics intervene in the description of the stationary state. The resulting generalized Gibbs ensemble involves a number of temperature-like parameters, the determination of which is practically difficult. Here we argue that in a number of simple models these parameters can be effectively determined by using fluctuation-dissipation relationships between response and correlation functions of natural observables, quantities which are accessible in experiments.

The General Ensemble Biogeochemical Modeling System (GEMS) and its applications to agricultural systems in the United States: Chapter 18

USGS Publications Warehouse

Liu, Shuguang; Tan, Zhengxi; Chen, Mingshi; Liu, Jinxun; Wein, Anne; Li, Zhengpeng; Huang, Shengli; Oeding, Jennifer; Young, Claudia; Verma, Shashi B.; Suyker, Andrew E.; Faulkner, Stephen P.

2012-01-01

The General Ensemble Biogeochemical Modeling System (GEMS) was es in individual models, it uses multiple site-scale biogeochemical models to perform model simulations. Second, it adopts Monte Carlo ensemble simulations of each simulation unit (one site/pixel or group of sites/pixels with similar biophysical conditions) to incorporate uncertainties and variability (as measured by variances and covariance) of input variables into model simulations. In this chapter, we illustrate the applications of GEMS at the site and regional scales with an emphasis on incorporating agricultural practices. Challenges in modeling soil carbon dynamics and greenhouse emissions are also discussed.

emcee: The MCMC Hammer

NASA Astrophysics Data System (ADS)

Foreman-Mackey, Daniel; Hogg, David W.; Lang, Dustin; Goodman, Jonathan

2013-03-01

We introduce a stable, well tested Python implementation of the affine-invariant ensemble sampler for Markov chain Monte Carlo (MCMC) proposed by Goodman & Weare (2010). The code is open source and has already been used in several published projects in the astrophysics literature. The algorithm behind emcee has several advantages over traditional MCMC sampling methods and it has excellent performance as measured by the autocorrelation time (or function calls per independent sample). One major advantage of the algorithm is that it requires hand-tuning of only 1 or 2 parameters compared to ˜N2 for a traditional algorithm in an N-dimensional parameter space. In this document, we describe the algorithm and the details of our implementation. Exploiting the parallelism of the ensemble method, emcee permits any user to take advantage of multiple CPU cores without extra effort. The code is available online at http://dan.iel.fm/emcee under the GNU General Public License v2.

Syndrome source coding and its universal generalization

NASA Technical Reports Server (NTRS)

Ancheta, T. C., Jr.

1975-01-01

A method of using error-correcting codes to obtain data compression, called syndrome-source-coding, is described in which the source sequence is treated as an error pattern whose syndrome forms the compressed data. It is shown that syndrome-source-coding can achieve arbitrarily small distortion with the number of compressed digits per source digit arbitrarily close to the entropy of a binary memoryless source. A universal generalization of syndrome-source-coding is formulated which provides robustly-effective, distortionless, coding of source ensembles.

Reciprocity in directed networks

NASA Astrophysics Data System (ADS)

Yin, Mei; Zhu, Lingjiong

2016-04-01

Reciprocity is an important characteristic of directed networks and has been widely used in the modeling of World Wide Web, email, social, and other complex networks. In this paper, we take a statistical physics point of view and study the limiting entropy and free energy densities from the microcanonical ensemble, the canonical ensemble, and the grand canonical ensemble whose sufficient statistics are given by edge and reciprocal densities. The sparse case is also studied for the grand canonical ensemble. Extensions to more general reciprocal models including reciprocal triangle and star densities will likewise be discussed.

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

DOE PAGES

Filatov, Michael; Liu, Fang; Martínez, Todd J.

2017-07-21

The state-averaged (SA) spin restricted ensemble referenced Kohn-Sham (REKS) method and its state interaction (SI) extension, SI-SA-REKS, enable one to describe correctly the shape of the ground and excited potential energy surfaces of molecules undergoing bond breaking/bond formation reactions including features such as conical intersections crucial for theoretical modeling of non-adiabatic reactions. Until recently, application of the SA-REKS and SI-SA-REKS methods to modeling the dynamics of such reactions was obstructed due to the lack of the analytical energy derivatives. Here, the analytical derivatives of the individual SA-REKS and SI-SA-REKS energies are derived. The final analytic gradient expressions are formulated entirelymore » in terms of traces of matrix products and are presented in the form convenient for implementation in the traditional quantum chemical codes employing basis set expansions of the molecular orbitals. Finally, we will describe the implementation and benchmarking of the derived formalism in a subsequent article of this series.« less

Improving the accuracy of flood forecasting with transpositions of ensemble NWP rainfall fields considering orographic effects

NASA Astrophysics Data System (ADS)

Yu, Wansik; Nakakita, Eiichi; Kim, Sunmin; Yamaguchi, Kosei

2016-08-01

The use of meteorological ensembles to produce sets of hydrological predictions increased the capability to issue flood warnings. However, space scale of the hydrological domain is still much finer than meteorological model, and NWP models have challenges with displacement. The main objective of this study to enhance the transposition method proposed in Yu et al. (2014) and to suggest the post-processing ensemble flood forecasting method for the real-time updating and the accuracy improvement of flood forecasts that considers the separation of the orographic rainfall and the correction of misplaced rain distributions using additional ensemble information through the transposition of rain distributions. In the first step of the proposed method, ensemble forecast rainfalls from a numerical weather prediction (NWP) model are separated into orographic and non-orographic rainfall fields using atmospheric variables and the extraction of topographic effect. Then the non-orographic rainfall fields are examined by the transposition scheme to produce additional ensemble information and new ensemble NWP rainfall fields are calculated by recombining the transposition results of non-orographic rain fields with separated orographic rainfall fields for a generation of place-corrected ensemble information. Then, the additional ensemble information is applied into a hydrologic model for post-flood forecasting with a 6-h interval. The newly proposed method has a clear advantage to improve the accuracy of mean value of ensemble flood forecasting. Our study is carried out and verified using the largest flood event by typhoon 'Talas' of 2011 over the two catchments, which are Futatsuno (356.1 km2) and Nanairo (182.1 km2) dam catchments of Shingu river basin (2360 km2), which is located in the Kii peninsula, Japan.

Encoding of Spatial Attention by Primate Prefrontal Cortex Neuronal Ensembles

PubMed Central

Treue, Stefan

2018-01-01

Abstract Single neurons in the primate lateral prefrontal cortex (LPFC) encode information about the allocation of visual attention and the features of visual stimuli. However, how this compares to the performance of neuronal ensembles at encoding the same information is poorly understood. Here, we recorded the responses of neuronal ensembles in the LPFC of two macaque monkeys while they performed a task that required attending to one of two moving random dot patterns positioned in different hemifields and ignoring the other pattern. We found single units selective for the location of the attended stimulus as well as for its motion direction. To determine the coding of both variables in the population of recorded units, we used a linear classifier and progressively built neuronal ensembles by iteratively adding units according to their individual performance (best single units), or by iteratively adding units based on their contribution to the ensemble performance (best ensemble). For both methods, ensembles of relatively small sizes (n < 60) yielded substantially higher decoding performance relative to individual single units. However, the decoder reached similar performance using fewer neurons with the best ensemble building method compared with the best single units method. Our results indicate that neuronal ensembles within the LPFC encode more information about the attended spatial and nonspatial features of visual stimuli than individual neurons. They further suggest that efficient coding of attention can be achieved by relatively small neuronal ensembles characterized by a certain relationship between signal and noise correlation structures. PMID:29568798

Generalized Pauli constraints in reduced density matrix functional theory.

PubMed

Theophilou, Iris; Lathiotakis, Nektarios N; Marques, Miguel A L; Helbig, Nicole

2015-04-21

Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.

Ensemble Data Assimilation Without Ensembles: Methodology and Application to Ocean Data Assimilation

NASA Technical Reports Server (NTRS)

Keppenne, Christian L.; Rienecker, Michele M.; Kovach, Robin M.; Vernieres, Guillaume

2013-01-01

Two methods to estimate background error covariances for data assimilation are introduced. While both share properties with the ensemble Kalman filter (EnKF), they differ from it in that they do not require the integration of multiple model trajectories. Instead, all the necessary covariance information is obtained from a single model integration. The first method is referred-to as SAFE (Space Adaptive Forecast error Estimation) because it estimates error covariances from the spatial distribution of model variables within a single state vector. It can thus be thought of as sampling an ensemble in space. The second method, named FAST (Flow Adaptive error Statistics from a Time series), constructs an ensemble sampled from a moving window along a model trajectory. The underlying assumption in these methods is that forecast errors in data assimilation are primarily phase errors in space and/or time.

Specialized Dynamical Properties of Promiscuous Residues Revealed by Simulated Conformational Ensembles

PubMed Central

2013-01-01

The ability to interact with different partners is one of the most important features in proteins. Proteins that bind a large number of partners (hubs) have been often associated with intrinsic disorder. However, many examples exist of hubs with an ordered structure, and evidence of a general mechanism promoting promiscuity in ordered proteins is still elusive. An intriguing hypothesis is that promiscuous binding sites have specific dynamical properties, distinct from the rest of the interface and pre-existing in the protein isolated state. Here, we present the first comprehensive study of the intrinsic dynamics of promiscuous residues in a large protein data set. Different computational methods, from coarse-grained elastic models to geometry-based sampling methods and to full-atom Molecular Dynamics simulations, were used to generate conformational ensembles for the isolated proteins. The flexibility and dynamic correlations of interface residues with a different degree of binding promiscuity were calculated and compared considering side chain and backbone motions, the latter both on a local and on a global scale. The study revealed that (a) promiscuous residues tend to be more flexible than nonpromiscuous ones, (b) this additional flexibility has a higher degree of organization, and (c) evolutionary conservation and binding promiscuity have opposite effects on intrinsic dynamics. Findings on simulated ensembles were also validated on ensembles of experimental structures extracted from the Protein Data Bank (PDB). Additionally, the low occurrence of single nucleotide polymorphisms observed for promiscuous residues indicated a tendency to preserve binding diversity at these positions. A case study on two ubiquitin-like proteins exemplifies how binding promiscuity in evolutionary related proteins can be modulated by the fine-tuning of the interface dynamics. The interplay between promiscuity and flexibility highlighted here can inspire new directions in protein–protein interaction prediction and design methods. PMID:24250278

An Ensemble System Based on Hybrid EGARCH-ANN with Different Distributional Assumptions to Predict S&P 500 Intraday Volatility

NASA Astrophysics Data System (ADS)

Lahmiri, S.; Boukadoum, M.

2015-10-01

Accurate forecasting of stock market volatility is an important issue in portfolio risk management. In this paper, an ensemble system for stock market volatility is presented. It is composed of three different models that hybridize the exponential generalized autoregressive conditional heteroscedasticity (GARCH) process and the artificial neural network trained with the backpropagation algorithm (BPNN) to forecast stock market volatility under normal, t-Student, and generalized error distribution (GED) assumption separately. The goal is to design an ensemble system where each single hybrid model is capable to capture normality, excess skewness, or excess kurtosis in the data to achieve complementarity. The performance of each EGARCH-BPNN and the ensemble system is evaluated by the closeness of the volatility forecasts to realized volatility. Based on mean absolute error and mean of squared errors, the experimental results show that proposed ensemble model used to capture normality, skewness, and kurtosis in data is more accurate than the individual EGARCH-BPNN models in forecasting the S&P 500 intra-day volatility based on one and five-minute time horizons data.

Spam comments prediction using stacking with ensemble learning

NASA Astrophysics Data System (ADS)

Mehmood, Arif; On, Byung-Won; Lee, Ingyu; Ashraf, Imran; Choi, Gyu Sang

2018-01-01

Illusive comments of product or services are misleading for people in decision making. The current methodologies to predict deceptive comments are concerned for feature designing with single training model. Indigenous features have ability to show some linguistic phenomena but are hard to reveal the latent semantic meaning of the comments. We propose a prediction model on general features of documents using stacking with ensemble learning. Term Frequency/Inverse Document Frequency (TF/IDF) features are inputs to stacking of Random Forest and Gradient Boosted Trees and the outputs of the base learners are encapsulated with decision tree to make final training of the model. The results exhibits that our approach gives the accuracy of 92.19% which outperform the state-of-the-art method.

75 FR 27736 - Availability for Non-Exclusive, Exclusive, or Partially Exclusive Licensing of U.S. Provisional...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-05-18

... Cooling Method for Protective Clothing Ensembles AGENCY: Department of the Army, DoD. ACTION: Notice... Protective Clothing Ensembles,'' filed March 30, 2010. The United States Government, as represented by the... to a two- stage evaporative cooling method for use in protective clothing ensembles. Brenda S. Bowen...

Optimizing inhomogeneous spin ensembles for quantum memory

NASA Astrophysics Data System (ADS)

Bensky, Guy; Petrosyan, David; Majer, Johannes; Schmiedmayer, Jörg; Kurizki, Gershon

2012-07-01

We propose a method to maximize the fidelity of quantum memory implemented by a spectrally inhomogeneous spin ensemble. The method is based on preselecting the optimal spectral portion of the ensemble by judiciously designed pulses. This leads to significant improvement of the transfer and storage of quantum information encoded in the microwave or optical field.

Grand canonical ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate.

PubMed

Resat, H; Mezei, M

1996-09-01

The grand canonical ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand canonical ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand ensemble simulations can be far more advantageous than the comparable canonical ensemble simulations.

Stabilizing canonical-ensemble calculations in the auxiliary-field Monte Carlo method

NASA Astrophysics Data System (ADS)

Gilbreth, C. N.; Alhassid, Y.

2015-03-01

Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the auxiliary-field Monte Carlo (AFMC) method, low-temperature or large-model-space calculations require numerically stabilized matrix multiplication. When adapting methods used in the grand-canonical ensemble to the canonical ensemble of fixed particle number, the numerical stabilization increases the number of required floating-point operations for computing observables by a factor of the size of the single-particle model space, and thus can greatly limit the systems that can be studied. We describe an improved method for stabilizing canonical-ensemble calculations in AFMC that exhibits better scaling, and present numerical tests that demonstrate the accuracy and improved performance of the method.

Changes of reference evapotranspiration in the Haihe River Basin: Present observations and future projection from climatic variables through multi-model ensemble

NASA Astrophysics Data System (ADS)

Xing, Wanqiu; Wang, Weiguang; Shao, Quanxi; Peng, Shizhang; Yu, Zhongbo; Yong, Bin; Taylor, John

2014-04-01

As the most excellent indicator for hydrological cycle and a central link to water-balance calculations, the reference evapotranspiration (ET0) is of increasing importance in assessing the potential impacts of climate change on hydrology and water resources systems since the climate change has been becoming more pronounced. In this study, we conduct an investigation on the spatial and temporal changes in ET0 of the Haihe River Basin in present and future stages. The ET0 in the past five decades (1961-2010) are calculated by the Penman-Monteith method with historical climatic variables in 40 sites while the ET0 estimation for the future period of 2011-2099 is based on the related climatic variables projected by Coupled General Circulation Model (CGCM) multimodel ensemble projections in Phase 3 of the Coupled Model Intercomparison Project (CMIP3) using the Bayesian Model Average (BMA) approach. Results can be summarized for the present and future as follows. (1) No coherent spatial patterns in ET0 changes are seen in the whole basin. Half of the stations distributed mainly in the eastern and southeastern plain regions present significant negative trends, while only 3 stations in the western mountainous and plateau basin show significant positive trends. Radiation is mainly responsible for the ET0 change in the southern and eastern basin, whereas relative humidity and wind speed are the leading factors in the eastern coastal and north parts. (2) BMA ensemble method is competent to produce lower bias in comparison with other common methods in this basin. Future spatiotemporal ET0 pattern analysis by means of the BMA method based on the ensembles of four CGCMs suggested that although the spatial patterns under three scenarios are different in the forthcoming two decades, generally increasing trends can be found in the 21st century, which is mainly attributed to the significant increasing temperature. In addition, the implication of future ET0 change in agriculture and local water resources is discussed as an extension of this work. The results can provide beneficial reference and comprehensive information to understand the impact of climate change on the future water balance and improve the regional strategy for water resource and eco-environment management in the Haihe River Basin.

A simple new filter for nonlinear high-dimensional data assimilation

NASA Astrophysics Data System (ADS)

Tödter, Julian; Kirchgessner, Paul; Ahrens, Bodo

2015-04-01

The ensemble Kalman filter (EnKF) and its deterministic variants, mostly square root filters such as the ensemble transform Kalman filter (ETKF), represent a popular alternative to variational data assimilation schemes and are applied in a wide range of operational and research activities. Their forecast step employs an ensemble integration that fully respects the nonlinear nature of the analyzed system. In the analysis step, they implicitly assume the prior state and observation errors to be Gaussian. Consequently, in nonlinear systems, the analysis mean and covariance are biased, and these filters remain suboptimal. In contrast, the fully nonlinear, non-Gaussian particle filter (PF) only relies on Bayes' theorem, which guarantees an exact asymptotic behavior, but because of the so-called curse of dimensionality it is exposed to weight collapse. This work shows how to obtain a new analysis ensemble whose mean and covariance exactly match the Bayesian estimates. This is achieved by a deterministic matrix square root transformation of the forecast ensemble, and subsequently a suitable random rotation that significantly contributes to filter stability while preserving the required second-order statistics. The forecast step remains as in the ETKF. The proposed algorithm, which is fairly easy to implement and computationally efficient, is referred to as the nonlinear ensemble transform filter (NETF). The properties and performance of the proposed algorithm are investigated via a set of Lorenz experiments. They indicate that such a filter formulation can increase the analysis quality, even for relatively small ensemble sizes, compared to other ensemble filters in nonlinear, non-Gaussian scenarios. Furthermore, localization enhances the potential applicability of this PF-inspired scheme in larger-dimensional systems. Finally, the novel algorithm is coupled to a large-scale ocean general circulation model. The NETF is stable, behaves reasonably and shows a good performance with a realistic ensemble size. The results confirm that, in principle, it can be applied successfully and as simple as the ETKF in high-dimensional problems without further modifications of the algorithm, even though it is only based on the particle weights. This proves that the suggested method constitutes a useful filter for nonlinear, high-dimensional data assimilation, and is able to overcome the curse of dimensionality even in deterministic systems.

Simulating the Generalized Gibbs Ensemble (GGE): A Hilbert space Monte Carlo approach

NASA Astrophysics Data System (ADS)

Alba, Vincenzo

By combining classical Monte Carlo and Bethe ansatz techniques we devise a numerical method to construct the Truncated Generalized Gibbs Ensemble (TGGE) for the spin-1/2 isotropic Heisenberg (XXX) chain. The key idea is to sample the Hilbert space of the model with the appropriate GGE probability measure. The method can be extended to other integrable systems, such as the Lieb-Liniger model. We benchmark the approach focusing on GGE expectation values of several local observables. As finite-size effects decay exponentially with system size, moderately large chains are sufficient to extract thermodynamic quantities. The Monte Carlo results are in agreement with both the Thermodynamic Bethe Ansatz (TBA) and the Quantum Transfer Matrix approach (QTM). Remarkably, it is possible to extract in a simple way the steady-state Bethe-Gaudin-Takahashi (BGT) roots distributions, which encode complete information about the GGE expectation values in the thermodynamic limit. Finally, it is straightforward to simulate extensions of the GGE, in which, besides the local integral of motion (local charges), one includes arbitrary functions of the BGT roots. As an example, we include in the GGE the first non-trivial quasi-local integral of motion.

Chaotic jumps in the generalized first adiabatic invariant in current sheets

NASA Technical Reports Server (NTRS)

Brittnacher, M. J.; Whipple, E. C.

1991-01-01

The present study examines how the changes in the generalized first adiabatic invariant J derived from the separatrix crossing theory can be incorporated into the drift variable approach to generating distribution functions. A method is proposed for determining distribution functions for an ensemble of particles following interaction with the tail current sheet by treating the interaction as a scattering problem characterized by changes in the invariant. Generalized drift velocities are obtained for a 1D tail configuration by using the generalized first invariant. The invariant remained constant except for the discrete changes caused by chaotic scattering as the particles cross the separatrix.

A stacking ensemble learning framework for annual river ice breakup dates

NASA Astrophysics Data System (ADS)

Sun, Wei; Trevor, Bernard

2018-06-01

River ice breakup dates (BDs) are not merely a proxy indicator of climate variability and change, but a direct concern in the management of local ice-caused flooding. A framework of stacking ensemble learning for annual river ice BDs was developed, which included two-level components: member and combining models. The member models described the relations between BD and their affecting indicators; the combining models linked the predicted BD by each member models with the observed BD. Especially, Bayesian regularization back-propagation artificial neural network (BRANN), and adaptive neuro fuzzy inference systems (ANFIS) were employed as both member and combining models. The candidate combining models also included the simple average methods (SAM). The input variables for member models were selected by a hybrid filter and wrapper method. The performances of these models were examined using the leave-one-out cross validation. As the largest unregulated river in Alberta, Canada with ice jams frequently occurring in the vicinity of Fort McMurray, the Athabasca River at Fort McMurray was selected as the study area. The breakup dates and candidate affecting indicators in 1980-2015 were collected. The results showed that, the BRANN member models generally outperformed the ANFIS member models in terms of better performances and simpler structures. The difference between the R and MI rankings of inputs in the optimal member models may imply that the linear correlation based filter method would be feasible to generate a range of candidate inputs for further screening through other wrapper or embedded IVS methods. The SAM and BRANN combining models generally outperformed all member models. The optimal SAM combining model combined two BRANN member models and improved upon them in terms of average squared errors by 14.6% and 18.1% respectively. In this study, for the first time, the stacking ensemble learning was applied to forecasting of river ice breakup dates, which appeared promising for other river ice forecasting problems.

Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

PubMed

Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

2016-01-01

We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.

Ensemble Generation and the Influence of Protein Flexibility on Geometric Tunnel Prediction in Cytochrome P450 Enzymes

PubMed Central

Kingsley, Laura J.; Lill, Markus A.

2014-01-01

Computational prediction of ligand entry and egress paths in proteins has become an emerging topic in computational biology and has proven useful in fields such as protein engineering and drug design. Geometric tunnel prediction programs, such as Caver3.0 and MolAxis, are computationally efficient methods to identify potential ligand entry and egress routes in proteins. Although many geometric tunnel programs are designed to accommodate a single input structure, the increasingly recognized importance of protein flexibility in tunnel formation and behavior has led to the more widespread use of protein ensembles in tunnel prediction. However, there has not yet been an attempt to directly investigate the influence of ensemble size and composition on geometric tunnel prediction. In this study, we compared tunnels found in a single crystal structure to ensembles of various sizes generated using different methods on both the apo and holo forms of cytochrome P450 enzymes CYP119, CYP2C9, and CYP3A4. Several protein structure clustering methods were tested in an attempt to generate smaller ensembles that were capable of reproducing the data from larger ensembles. Ultimately, we found that by including members from both the apo and holo data sets, we could produce ensembles containing less than 15 members that were comparable to apo or holo ensembles containing over 100 members. Furthermore, we found that, in the absence of either apo or holo crystal structure data, pseudo-apo or –holo ensembles (e.g. adding ligand to apo protein throughout MD simulations) could be used to resemble the structural ensembles of the corresponding apo and holo ensembles, respectively. Our findings not only further highlight the importance of including protein flexibility in geometric tunnel prediction, but also suggest that smaller ensembles can be as capable as larger ensembles at capturing many of the protein motions important for tunnel prediction at a lower computational cost. PMID:24956479

A Hyper-Heuristic Ensemble Method for Static Job-Shop Scheduling.

PubMed

Hart, Emma; Sim, Kevin

2016-01-01

We describe a new hyper-heuristic method NELLI-GP for solving job-shop scheduling problems (JSSP) that evolves an ensemble of heuristics. The ensemble adopts a divide-and-conquer approach in which each heuristic solves a unique subset of the instance set considered. NELLI-GP extends an existing ensemble method called NELLI by introducing a novel heuristic generator that evolves heuristics composed of linear sequences of dispatching rules: each rule is represented using a tree structure and is itself evolved. Following a training period, the ensemble is shown to outperform both existing dispatching rules and a standard genetic programming algorithm on a large set of new test instances. In addition, it obtains superior results on a set of 210 benchmark problems from the literature when compared to two state-of-the-art hyper-heuristic approaches. Further analysis of the relationship between heuristics in the evolved ensemble and the instances each solves provides new insights into features that might describe similar instances.

A virtual-system coupled multicanonical molecular dynamics simulation: Principles and applications to free-energy landscape of protein-protein interaction with an all-atom model in explicit solvent

NASA Astrophysics Data System (ADS)

Higo, Junichi; Umezawa, Koji; Nakamura, Haruki

2013-05-01

We propose a novel generalized ensemble method, a virtual-system coupled multicanonical molecular dynamics (V-McMD), to enhance conformational sampling of biomolecules expressed by an all-atom model in an explicit solvent. In this method, a virtual system, of which physical quantities can be set arbitrarily, is coupled with the biomolecular system, which is the target to be studied. This method was applied to a system of an Endothelin-1 derivative, KR-CSH-ET1, known to form an antisymmetric homodimer at room temperature. V-McMD was performed starting from a configuration in which two KR-CSH-ET1 molecules were mutually distant in an explicit solvent. The lowest free-energy state (the most thermally stable state) at room temperature coincides with the experimentally determined native complex structure. This state was separated to other non-native minor clusters by a free-energy barrier, although the barrier disappeared with elevated temperature. V-McMD produced a canonical ensemble faster than a conventional McMD method.

Measuring effective temperatures in a generalized Gibbs ensemble

DOE PAGES

Foini, Laura; Gambassi, Andrea; Konik, Robert; ...

2017-05-11

The local physical properties of an isolated quantum statistical system in the stationary state reached long after a quench are generically described by the Gibbs ensemble, which involves only its Hamiltonian and the temperature as a parameter. Additional quantities conserved by the dynamics intervene in the description of the stationary state, if the system is instead integrable. The resulting generalized Gibbs ensemble involves a number of temperature-like parameters, the determination of which is practically difficult. We argue that in a number of simple models these parameters can be effectively determined by using fluctuation-dissipation relationships between response and correlation functions ofmore » natural observables, quantities which are accessible in experiments.« less

Application of Generalized Feynman-Hellmann Theorem in Quantization of LC Circuit in Thermo Bath

NASA Astrophysics Data System (ADS)

Fan, Hong-Yi; Tang, Xu-Bing

For the quantized LC electric circuit, when taking the Joule thermal effect into account, we think that physical observables should be evaluated in the context of ensemble average. We then use the generalized Feynman-Hellmann theorem for ensemble average to calculate them, which seems convenient. Fluctuation of observables in various LC electric circuits in the presence of thermo bath growing with temperature is exhibited.

Forecasting European cold waves based on subsampling strategies of CMIP5 and Euro-CORDEX ensembles

NASA Astrophysics Data System (ADS)

Cordero-Llana, Laura; Braconnot, Pascale; Vautard, Robert; Vrac, Mathieu; Jezequel, Aglae

2016-04-01

Forecasting future extreme events under the present changing climate represents a difficult task. Currently there are a large number of ensembles of simulations for climate projections that take in account different models and scenarios. However, there is a need for reducing the size of the ensemble to make the interpretation of these simulations more manageable for impact studies or climate risk assessment. This can be achieved by developing subsampling strategies to identify a limited number of simulations that best represent the ensemble. In this study, cold waves are chosen to test different approaches for subsampling available simulations. The definition of cold waves depends on the criteria used, but they are generally defined using a minimum temperature threshold, the duration of the cold spell as well as their geographical extend. These climate indicators are not universal, highlighting the difficulty of directly comparing different studies. As part of the of the CLIPC European project, we use daily surface temperature data obtained from CMIP5 outputs as well as Euro-CORDEX simulations to predict future cold waves events in Europe. From these simulations a clustering method is applied to minimise the number of ensembles required. Furthermore, we analyse the different uncertainties that arise from the different model characteristics and definitions of climate indicators. Finally, we will test if the same subsampling strategy can be used for different climate indicators. This will facilitate the use of the subsampling results for a wide number of impact assessment studies.

Entanglement with negative Wigner function of almost 3,000 atoms heralded by one photon.

PubMed

McConnell, Robert; Zhang, Hao; Hu, Jiazhong; Ćuk, Senka; Vuletić, Vladan

2015-03-26

Quantum-mechanically correlated (entangled) states of many particles are of interest in quantum information, quantum computing and quantum metrology. Metrologically useful entangled states of large atomic ensembles have been experimentally realized, but these states display Gaussian spin distribution functions with a non-negative Wigner quasiprobability distribution function. Non-Gaussian entangled states have been produced in small ensembles of ions, and very recently in large atomic ensembles. Here we generate entanglement in a large atomic ensemble via an interaction with a very weak laser pulse; remarkably, the detection of a single photon prepares several thousand atoms in an entangled state. We reconstruct a negative-valued Wigner function--an important hallmark of non-classicality--and verify an entanglement depth (the minimum number of mutually entangled atoms) of 2,910 ± 190 out of 3,100 atoms. Attaining such a negative Wigner function and the mutual entanglement of virtually all atoms is unprecedented for an ensemble containing more than a few particles. Although the achieved purity of the state is slightly below the threshold for entanglement-induced metrological gain, further technical improvement should allow the generation of states that surpass this threshold, and of more complex Schrödinger cat states for quantum metrology and information processing. More generally, our results demonstrate the power of heralded methods for entanglement generation, and illustrate how the information contained in a single photon can drastically alter the quantum state of a large system.

On the incidence of meteorological and hydrological processors: Effect of resolution, sharpness and reliability of hydrological ensemble forecasts

NASA Astrophysics Data System (ADS)

Abaza, Mabrouk; Anctil, François; Fortin, Vincent; Perreault, Luc

2017-12-01

Meteorological and hydrological ensemble prediction systems are imperfect. Their outputs could often be improved through the use of a statistical processor, opening up the question of the necessity of using both processors (meteorological and hydrological), only one of them, or none. This experiment compares the predictive distributions from four hydrological ensemble prediction systems (H-EPS) utilising the Ensemble Kalman filter (EnKF) probabilistic sequential data assimilation scheme. They differ in the inclusion or not of the Distribution Based Scaling (DBS) method for post-processing meteorological forecasts and the ensemble Bayesian Model Averaging (ensemble BMA) method for hydrological forecast post-processing. The experiment is implemented on three large watersheds and relies on the combination of two meteorological reforecast products: the 4-member Canadian reforecasts from the Canadian Centre for Meteorological and Environmental Prediction (CCMEP) and the 10-member American reforecasts from the National Oceanic and Atmospheric Administration (NOAA), leading to 14 members at each time step. Results show that all four tested H-EPS lead to resolution and sharpness values that are quite similar, with an advantage to DBS + EnKF. The ensemble BMA is unable to compensate for any bias left in the precipitation ensemble forecasts. On the other hand, it succeeds in calibrating ensemble members that are otherwise under-dispersed. If reliability is preferred over resolution and sharpness, DBS + EnKF + ensemble BMA performs best, making use of both processors in the H-EPS system. Conversely, for enhanced resolution and sharpness, DBS is the preferred method.

Bayesian ensemble refinement by replica simulations and reweighting.

PubMed

Hummer, Gerhard; Köfinger, Jürgen

2015-12-28

We describe different Bayesian ensemble refinement methods, examine their interrelation, and discuss their practical application. With ensemble refinement, the properties of dynamic and partially disordered (bio)molecular structures can be characterized by integrating a wide range of experimental data, including measurements of ensemble-averaged observables. We start from a Bayesian formulation in which the posterior is a functional that ranks different configuration space distributions. By maximizing this posterior, we derive an optimal Bayesian ensemble distribution. For discrete configurations, this optimal distribution is identical to that obtained by the maximum entropy "ensemble refinement of SAXS" (EROS) formulation. Bayesian replica ensemble refinement enhances the sampling of relevant configurations by imposing restraints on averages of observables in coupled replica molecular dynamics simulations. We show that the strength of the restraints should scale linearly with the number of replicas to ensure convergence to the optimal Bayesian result in the limit of infinitely many replicas. In the "Bayesian inference of ensembles" method, we combine the replica and EROS approaches to accelerate the convergence. An adaptive algorithm can be used to sample directly from the optimal ensemble, without replicas. We discuss the incorporation of single-molecule measurements and dynamic observables such as relaxation parameters. The theoretical analysis of different Bayesian ensemble refinement approaches provides a basis for practical applications and a starting point for further investigations.

Bayesian ensemble refinement by replica simulations and reweighting

NASA Astrophysics Data System (ADS)

Hummer, Gerhard; Köfinger, Jürgen

2015-12-01

We describe different Bayesian ensemble refinement methods, examine their interrelation, and discuss their practical application. With ensemble refinement, the properties of dynamic and partially disordered (bio)molecular structures can be characterized by integrating a wide range of experimental data, including measurements of ensemble-averaged observables. We start from a Bayesian formulation in which the posterior is a functional that ranks different configuration space distributions. By maximizing this posterior, we derive an optimal Bayesian ensemble distribution. For discrete configurations, this optimal distribution is identical to that obtained by the maximum entropy "ensemble refinement of SAXS" (EROS) formulation. Bayesian replica ensemble refinement enhances the sampling of relevant configurations by imposing restraints on averages of observables in coupled replica molecular dynamics simulations. We show that the strength of the restraints should scale linearly with the number of replicas to ensure convergence to the optimal Bayesian result in the limit of infinitely many replicas. In the "Bayesian inference of ensembles" method, we combine the replica and EROS approaches to accelerate the convergence. An adaptive algorithm can be used to sample directly from the optimal ensemble, without replicas. We discuss the incorporation of single-molecule measurements and dynamic observables such as relaxation parameters. The theoretical analysis of different Bayesian ensemble refinement approaches provides a basis for practical applications and a starting point for further investigations.

Unveiling Inherent Degeneracies in Determining Population-weighted Ensembles of Inter-domain Orientational Distributions Using NMR Residual Dipolar Couplings: Application to RNA Helix Junction Helix Motifs

PubMed Central

Yang, Shan; Al-Hashimi, Hashim M.

2016-01-01

A growing number of studies employ time-averaged experimental data to determine dynamic ensembles of biomolecules. While it is well known that different ensembles can satisfy experimental data to within error, the extent and nature of these degeneracies, and their impact on the accuracy of the ensemble determination remains poorly understood. Here, we use simulations and a recently introduced metric for assessing ensemble similarity to explore degeneracies in determining ensembles using NMR residual dipolar couplings (RDCs) with specific application to A-form helices in RNA. Various target ensembles were constructed representing different domain-domain orientational distributions that are confined to a topologically restricted (<10%) conformational space. Five independent sets of ensemble averaged RDCs were then computed for each target ensemble and a ‘sample and select’ scheme used to identify degenerate ensembles that satisfy RDCs to within experimental uncertainty. We find that ensembles with different ensemble sizes and that can differ significantly from the target ensemble (by as much as ΣΩ ~ 0.4 where ΣΩ varies between 0 and 1 for maximum and minimum ensemble similarity, respectively) can satisfy the ensemble averaged RDCs. These deviations increase with the number of unique conformers and breadth of the target distribution, and result in significant uncertainty in determining conformational entropy (as large as 5 kcal/mol at T = 298 K). Nevertheless, the RDC-degenerate ensembles are biased towards populated regions of the target ensemble, and capture other essential features of the distribution, including the shape. Our results identify ensemble size as a major source of uncertainty in determining ensembles and suggest that NMR interactions such as RDCs and spin relaxation, on their own, do not carry the necessary information needed to determine conformational entropy at a useful level of precision. The framework introduced here provides a general approach for exploring degeneracies in ensemble determination for different types of experimental data. PMID:26131693

Constructing better classifier ensemble based on weighted accuracy and diversity measure.

PubMed

Zeng, Xiaodong; Wong, Derek F; Chao, Lidia S

2014-01-01

A weighted accuracy and diversity (WAD) method is presented, a novel measure used to evaluate the quality of the classifier ensemble, assisting in the ensemble selection task. The proposed measure is motivated by a commonly accepted hypothesis; that is, a robust classifier ensemble should not only be accurate but also different from every other member. In fact, accuracy and diversity are mutual restraint factors; that is, an ensemble with high accuracy may have low diversity, and an overly diverse ensemble may negatively affect accuracy. This study proposes a method to find the balance between accuracy and diversity that enhances the predictive ability of an ensemble for unknown data. The quality assessment for an ensemble is performed such that the final score is achieved by computing the harmonic mean of accuracy and diversity, where two weight parameters are used to balance them. The measure is compared to two representative measures, Kappa-Error and GenDiv, and two threshold measures that consider only accuracy or diversity, with two heuristic search algorithms, genetic algorithm, and forward hill-climbing algorithm, in ensemble selection tasks performed on 15 UCI benchmark datasets. The empirical results demonstrate that the WAD measure is superior to others in most cases.

Constructing Better Classifier Ensemble Based on Weighted Accuracy and Diversity Measure

PubMed Central

Chao, Lidia S.

2014-01-01

A weighted accuracy and diversity (WAD) method is presented, a novel measure used to evaluate the quality of the classifier ensemble, assisting in the ensemble selection task. The proposed measure is motivated by a commonly accepted hypothesis; that is, a robust classifier ensemble should not only be accurate but also different from every other member. In fact, accuracy and diversity are mutual restraint factors; that is, an ensemble with high accuracy may have low diversity, and an overly diverse ensemble may negatively affect accuracy. This study proposes a method to find the balance between accuracy and diversity that enhances the predictive ability of an ensemble for unknown data. The quality assessment for an ensemble is performed such that the final score is achieved by computing the harmonic mean of accuracy and diversity, where two weight parameters are used to balance them. The measure is compared to two representative measures, Kappa-Error and GenDiv, and two threshold measures that consider only accuracy or diversity, with two heuristic search algorithms, genetic algorithm, and forward hill-climbing algorithm, in ensemble selection tasks performed on 15 UCI benchmark datasets. The empirical results demonstrate that the WAD measure is superior to others in most cases. PMID:24672402

An Ensemble Successive Project Algorithm for Liquor Detection Using Near Infrared Sensor.

PubMed

Qu, Fangfang; Ren, Dong; Wang, Jihua; Zhang, Zhong; Lu, Na; Meng, Lei

2016-01-11

Spectral analysis technique based on near infrared (NIR) sensor is a powerful tool for complex information processing and high precision recognition, and it has been widely applied to quality analysis and online inspection of agricultural products. This paper proposes a new method to address the instability of small sample sizes in the successive projections algorithm (SPA) as well as the lack of association between selected variables and the analyte. The proposed method is an evaluated bootstrap ensemble SPA method (EBSPA) based on a variable evaluation index (EI) for variable selection, and is applied to the quantitative prediction of alcohol concentrations in liquor using NIR sensor. In the experiment, the proposed EBSPA with three kinds of modeling methods are established to test their performance. In addition, the proposed EBSPA combined with partial least square is compared with other state-of-the-art variable selection methods. The results show that the proposed method can solve the defects of SPA and it has the best generalization performance and stability. Furthermore, the physical meaning of the selected variables from the near infrared sensor data is clear, which can effectively reduce the variables and improve their prediction accuracy.

Fast-track extreme event attribution: General methods and techniques to determine the dynamic contribution to an event.

NASA Astrophysics Data System (ADS)

Otto, F. E. L.; Haustein, K.; Uhe, P.; Massey, N.; Rimi, R.; Allen, M. R.; Cullen, H. M.

2016-12-01

Extreme weather event attribution has become an accepted part of the atmospheric sciences with numerous methods having been put forward over the last decade. We have recently established a new framework which allows for event attribution in quasi-real-time. Here we present the methodology with which we can assess the fraction of attributable risk (FAR) of a severe weather event due to an external driver (Haustein et al. 2016). The method builds on a large ensemble of atmosphere-only GCM simulations forced by seasonal forecast SSTs (actual conditions) that are contrasted with ensembles forced by counterfactual SSTs (natural conditions). Having an associated 30 year actual and natural climatology in place, we are able to put the current event into a climatological context and determine the dynamic contribution that lead to the event as opposed to the thermodynamic contribution which would have made such an event more likely regardless of the synoptic situation. As a second independent method (also applicable in near-real-time), we apply pattern correlation to separate thermodynamic and dynamic contributions. Finally, using reanalysis data, we test whether our attributed dynamic contribution is also detectable in the observations. Despite the high monthly variability, ENSO related teleconnection patterns can be detected fairly robustly as we will demonstrate with a recent example during El Nino. The more consistent the 3 methods are, the more robust our results will be. We note that the choice of time scale matters a lot when determining the dynamic contribution as well as estimating the FAR (Uhe et al. 2016). The weather@home ensemble prediction approach is accompanied by two more methods based on observational data and the CMIP5 ensemble. If the FAR across 3 methods is consistent, we have reason to trust our central attribution statement. Two recent examples will be shown in order to demonstrate the feasibility (van Oldenborgh et al. 2016a/2016b), complemented by new results from South Asia where we also investigate the effects of anthropogenic aerosols.

Crystal molecular dynamics simulations to speed up MM/PB(GB)SA evaluation of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-N.

PubMed

Vorontsov, Ivan I; Miyashita, Osamu

2011-04-30

Complexes of two Cyanovirin-N (CVN) mutants, m4-CVN and P51G-m4-CVN, with deoxy di-mannose analogs were employed as models to generate conformational ensembles using explicit water Molecular Dynamics (MD) simulations in solution and in crystal environment. The results were utilized for evaluation of binding free energies with the molecular mechanics Poisson-Boltzmann (or Generalized Born) surface area, MM/PB(GB)SA, methods. The calculations provided the ranking of deoxy di-mannose ligands affinity in agreement with available qualitative experimental evidences. This confirms the importance of the hydrogen-bond network between di-mannose 3'- and 4'-hydroxyl groups and the protein binding site B(M) as a basis of the CVN activity as an effective HIV fusion inhibitor. Comparison of binding free energies averaged over snapshots from the solution and crystal simulations showed high promises in the use of the crystal matrix for acceleration of the conformational ensemble generation, the most time consuming step in MM/PB(GB)SA approach. Correlation between energy values based on solution versus crystal ensembles is 0.95 for both MM/PBSA and MM/GBSA methods. Copyright © 2010 Wiley Periodicals, Inc.

Grand canonical ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate.

PubMed Central

Resat, H; Mezei, M

1996-01-01

The grand canonical ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand canonical ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand ensemble simulations can be far more advantageous than the comparable canonical ensemble simulations. Images FIGURE 5 FIGURE 7 PMID:8873992

Assessing Extratropical Influence on Tropical Climatology and Variability with Regional Coupled Data Assimilation

NASA Astrophysics Data System (ADS)

Lu, F.; Liu, Z.; Liu, Y.; Zhang, S.; Jacob, R. L.

2017-12-01

The Regional Coupled Data Assimilation (RCDA) method is introduced as a tool to study coupled climate dynamics and teleconnections. The RCDA method is built on an ensemble-based coupled data assimilation (CDA) system in a coupled general circulation model (CGCM). The RCDA method limits the data assimilation to the desired model components (e.g. atmosphere) and regions (e.g. the extratropics), and studies the ensemble-mean model response (e.g. tropical response to "observed" extratropical atmospheric variability). When applied to the extratropical influence on tropical climate, the RCDA method has shown some unique advantages, namely the combination of a fully coupled model, real-world observations and an ensemble approach. Tropical variability (e.g. El Niño-Southern Oscillation or ENSO) and climatology (e.g. asymmetric Inter-Tropical Convergence Zone or ITCZ) were initially thought to be determined mostly by local forcing and ocean-atmosphere interaction in the tropics. Since late 20th century, numerous studies have showed that extratropical forcing could affect, or even largely determine some aspects of the tropical climate. Due to the coupled nature of the climate system, however, the challenge of determining and further quantifying the causality of extratropical forcing on the tropical climate remains. Using the RCDA method, we have demonstrated significant control of extratropical atmospheric forcing on ENSO variability in a CGCM, both with model-generated and real-world observation datasets. The RCDA method has also shown robust extratropical impact on the tropical double-ITCZ bias in a CGCM. The RCDA method has provided the first systematic and quantitative assessment of extratropical influence on tropical climatology and variability by incorporating real world observations in a CGCM.

A novel hybrid decomposition-and-ensemble model based on CEEMD and GWO for short-term PM2.5 concentration forecasting

NASA Astrophysics Data System (ADS)

Niu, Mingfei; Wang, Yufang; Sun, Shaolong; Li, Yongwu

2016-06-01

To enhance prediction reliability and accuracy, a hybrid model based on the promising principle of "decomposition and ensemble" and a recently proposed meta-heuristic called grey wolf optimizer (GWO) is introduced for daily PM2.5 concentration forecasting. Compared with existing PM2.5 forecasting methods, this proposed model has improved the prediction accuracy and hit rates of directional prediction. The proposed model involves three main steps, i.e., decomposing the original PM2.5 series into several intrinsic mode functions (IMFs) via complementary ensemble empirical mode decomposition (CEEMD) for simplifying the complex data; individually predicting each IMF with support vector regression (SVR) optimized by GWO; integrating all predicted IMFs for the ensemble result as the final prediction by another SVR optimized by GWO. Seven benchmark models, including single artificial intelligence (AI) models, other decomposition-ensemble models with different decomposition methods and models with the same decomposition-ensemble method but optimized by different algorithms, are considered to verify the superiority of the proposed hybrid model. The empirical study indicates that the proposed hybrid decomposition-ensemble model is remarkably superior to all considered benchmark models for its higher prediction accuracy and hit rates of directional prediction.

CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods.

PubMed

Zhang, Li; Ai, Haixin; Chen, Wen; Yin, Zimo; Hu, Huan; Zhu, Junfeng; Zhao, Jian; Zhao, Qi; Liu, Hongsheng

2017-05-18

Carcinogenicity refers to a highly toxic end point of certain chemicals, and has become an important issue in the drug development process. In this study, three novel ensemble classification models, namely Ensemble SVM, Ensemble RF, and Ensemble XGBoost, were developed to predict carcinogenicity of chemicals using seven types of molecular fingerprints and three machine learning methods based on a dataset containing 1003 diverse compounds with rat carcinogenicity. Among these three models, Ensemble XGBoost is found to be the best, giving an average accuracy of 70.1 ± 2.9%, sensitivity of 67.0 ± 5.0%, and specificity of 73.1 ± 4.4% in five-fold cross-validation and an accuracy of 70.0%, sensitivity of 65.2%, and specificity of 76.5% in external validation. In comparison with some recent methods, the ensemble models outperform some machine learning-based approaches and yield equal accuracy and higher specificity but lower sensitivity than rule-based expert systems. It is also found that the ensemble models could be further improved if more data were available. As an application, the ensemble models are employed to discover potential carcinogens in the DrugBank database. The results indicate that the proposed models are helpful in predicting the carcinogenicity of chemicals. A web server called CarcinoPred-EL has been built for these models ( http://ccsipb.lnu.edu.cn/toxicity/CarcinoPred-EL/ ).

Image Change Detection via Ensemble Learning

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

Martin, Benjamin W; Vatsavai, Raju

2013-01-01

The concept of geographic change detection is relevant in many areas. Changes in geography can reveal much information about a particular location. For example, analysis of changes in geography can identify regions of population growth, change in land use, and potential environmental disturbance. A common way to perform change detection is to use a simple method such as differencing to detect regions of change. Though these techniques are simple, often the application of these techniques is very limited. Recently, use of machine learning methods such as neural networks for change detection has been explored with great success. In this work,more » we explore the use of ensemble learning methodologies for detecting changes in bitemporal synthetic aperture radar (SAR) images. Ensemble learning uses a collection of weak machine learning classifiers to create a stronger classifier which has higher accuracy than the individual classifiers in the ensemble. The strength of the ensemble lies in the fact that the individual classifiers in the ensemble create a mixture of experts in which the final classification made by the ensemble classifier is calculated from the outputs of the individual classifiers. Our methodology leverages this aspect of ensemble learning by training collections of weak decision tree based classifiers to identify regions of change in SAR images collected of a region in the Staten Island, New York area during Hurricane Sandy. Preliminary studies show that the ensemble method has approximately 11.5% higher change detection accuracy than an individual classifier.« less

Simulating large-scale crop yield by using perturbed-parameter ensemble method

NASA Astrophysics Data System (ADS)

Iizumi, T.; Yokozawa, M.; Sakurai, G.; Nishimori, M.

2010-12-01

Toshichika Iizumi, Masayuki Yokozawa, Gen Sakurai, Motoki Nishimori Agro-Meteorology Division, National Institute for Agro-Environmental Sciences, Japan Abstract One of concerning issues of food security under changing climate is to predict the inter-annual variation of crop production induced by climate extremes and modulated climate. To secure food supply for growing world population, methodology that can accurately predict crop yield on a large scale is needed. However, for developing a process-based large-scale crop model with a scale of general circulation models (GCMs), 100 km in latitude and longitude, researchers encounter the difficulties in spatial heterogeneity of available information on crop production such as cultivated cultivars and management. This study proposed an ensemble-based simulation method that uses a process-based crop model and systematic parameter perturbation procedure, taking maize in U.S., China, and Brazil as examples. The crop model was developed modifying the fundamental structure of the Soil and Water Assessment Tool (SWAT) to incorporate the effect of heat stress on yield. We called the new model PRYSBI: the Process-based Regional-scale Yield Simulator with Bayesian Inference. The posterior probability density function (PDF) of 17 parameters, which represents the crop- and grid-specific features of the crop and its uncertainty under given data, was estimated by the Bayesian inversion analysis. We then take 1500 ensemble members of simulated yield values based on the parameter sets sampled from the posterior PDF to describe yearly changes of the yield, i.e. perturbed-parameter ensemble method. The ensemble median for 27 years (1980-2006) was compared with the data aggregated from the county yield. On a country scale, the ensemble median of the simulated yield showed a good correspondence with the reported yield: the Pearson’s correlation coefficient is over 0.6 for all countries. In contrast, on a grid scale, the correspondence is still high in most grids regardless of the countries. However, the model showed comparatively low reproducibility in the slope areas, such as around the Rocky Mountains in South Dakota, around the Great Xing'anling Mountains in Heilongjiang, and around the Brazilian Plateau. As there is a wide-ranging local climate conditions in the complex terrain, such as the slope of mountain, the GCM grid-scale weather inputs is likely one of major sources of error. The results of this study highlight the benefits of the perturbed-parameter ensemble method in simulating crop yield on a GCM grid scale: (1) the posterior PDF of parameter could quantify the uncertainty of parameter value of the crop model associated with the local crop production aspects; (2) the method can explicitly account for the uncertainty of parameter value in the crop model simulations; (3) the method achieve a Monte Carlo approximation of probability of sub-grid scale yield, accounting for the nonlinear response of crop yield to weather and management; (4) the method is therefore appropriate to aggregate the simulated sub-grid scale yields to a grid-scale yield and it may be a reason for high performance of the model in capturing inter-annual variation of yield.

SSEL-ADE: A semi-supervised ensemble learning framework for extracting adverse drug events from social media.

PubMed

Liu, Jing; Zhao, Songzheng; Wang, Gang

2018-01-01

With the development of Web 2.0 technology, social media websites have become lucrative but under-explored data sources for extracting adverse drug events (ADEs), which is a serious health problem. Besides ADE, other semantic relation types (e.g., drug indication and beneficial effect) could hold between the drug and adverse event mentions, making ADE relation extraction - distinguishing ADE relationship from other relation types - necessary. However, conducting ADE relation extraction in social media environment is not a trivial task because of the expertise-dependent, time-consuming and costly annotation process, and the feature space's high-dimensionality attributed to intrinsic characteristics of social media data. This study aims to develop a framework for ADE relation extraction using patient-generated content in social media with better performance than that delivered by previous efforts. To achieve the objective, a general semi-supervised ensemble learning framework, SSEL-ADE, was developed. The framework exploited various lexical, semantic, and syntactic features, and integrated ensemble learning and semi-supervised learning. A series of experiments were conducted to verify the effectiveness of the proposed framework. Empirical results demonstrate the effectiveness of each component of SSEL-ADE and reveal that our proposed framework outperforms most of existing ADE relation extraction methods The SSEL-ADE can facilitate enhanced ADE relation extraction performance, thereby providing more reliable support for pharmacovigilance. Moreover, the proposed semi-supervised ensemble methods have the potential of being applied to effectively deal with other social media-based problems. Copyright © 2017 Elsevier B.V. All rights reserved.

EnsembleGraph: Interactive Visual Analysis of Spatial-Temporal Behavior for Ensemble Simulation Data

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

Shu, Qingya; Guo, Hanqi; Che, Limei

We present a novel visualization framework—EnsembleGraph— for analyzing ensemble simulation data, in order to help scientists understand behavior similarities between ensemble members over space and time. A graph-based representation is used to visualize individual spatiotemporal regions with similar behaviors, which are extracted by hierarchical clustering algorithms. A user interface with multiple-linked views is provided, which enables users to explore, locate, and compare regions that have similar behaviors between and then users can investigate and analyze the selected regions in detail. The driving application of this paper is the studies on regional emission influences over tropospheric ozone, which is based onmore » ensemble simulations conducted with different anthropogenic emission absences using the MOZART-4 (model of ozone and related tracers, version 4) model. We demonstrate the effectiveness of our method by visualizing the MOZART-4 ensemble simulation data and evaluating the relative regional emission influences on tropospheric ozone concentrations. Positive feedbacks from domain experts and two case studies prove efficiency of our method.« less

Impact of ensemble learning in the assessment of skeletal maturity.

PubMed

Cunha, Pedro; Moura, Daniel C; Guevara López, Miguel Angel; Guerra, Conceição; Pinto, Daniela; Ramos, Isabel

2014-09-01

The assessment of the bone age, or skeletal maturity, is an important task in pediatrics that measures the degree of maturation of children's bones. Nowadays, there is no standard clinical procedure for assessing bone age and the most widely used approaches are the Greulich and Pyle and the Tanner and Whitehouse methods. Computer methods have been proposed to automatize the process; however, there is a lack of exploration about how to combine the features of the different parts of the hand, and how to take advantage of ensemble techniques for this purpose. This paper presents a study where the use of ensemble techniques for improving bone age assessment is evaluated. A new computer method was developed that extracts descriptors for each joint of each finger, which are then combined using different ensemble schemes for obtaining a final bone age value. Three popular ensemble schemes are explored in this study: bagging, stacking and voting. Best results were achieved by bagging with a rule-based regression (M5P), scoring a mean absolute error of 10.16 months. Results show that ensemble techniques improve the prediction performance of most of the evaluated regression algorithms, always achieving best or comparable to best results. Therefore, the success of the ensemble methods allow us to conclude that their use may improve computer-based bone age assessment, offering a scalable option for utilizing multiple regions of interest and combining their output.

Improving Climate Projections Using "Intelligent" Ensembles

NASA Technical Reports Server (NTRS)

Baker, Noel C.; Taylor, Patrick C.

2015-01-01

Recent changes in the climate system have led to growing concern, especially in communities which are highly vulnerable to resource shortages and weather extremes. There is an urgent need for better climate information to develop solutions and strategies for adapting to a changing climate. Climate models provide excellent tools for studying the current state of climate and making future projections. However, these models are subject to biases created by structural uncertainties. Performance metrics-or the systematic determination of model biases-succinctly quantify aspects of climate model behavior. Efforts to standardize climate model experiments and collect simulation data-such as the Coupled Model Intercomparison Project (CMIP)-provide the means to directly compare and assess model performance. Performance metrics have been used to show that some models reproduce present-day climate better than others. Simulation data from multiple models are often used to add value to projections by creating a consensus projection from the model ensemble, in which each model is given an equal weight. It has been shown that the ensemble mean generally outperforms any single model. It is possible to use unequal weights to produce ensemble means, in which models are weighted based on performance (called "intelligent" ensembles). Can performance metrics be used to improve climate projections? Previous work introduced a framework for comparing the utility of model performance metrics, showing that the best metrics are related to the variance of top-of-atmosphere outgoing longwave radiation. These metrics improve present-day climate simulations of Earth's energy budget using the "intelligent" ensemble method. The current project identifies several approaches for testing whether performance metrics can be applied to future simulations to create "intelligent" ensemble-mean climate projections. It is shown that certain performance metrics test key climate processes in the models, and that these metrics can be used to evaluate model quality in both current and future climate states. This information will be used to produce new consensus projections and provide communities with improved climate projections for urgent decision-making.

Determination of the vapor-liquid transition of square-well particles using a novel generalized-canonical-ensemble-based method

NASA Astrophysics Data System (ADS)

Zhao, Liang; Xu, Shun; Tu, Yu-Song; Zhou, Xin

2017-06-01

Not Available Project supported by the National Natural Science Foundation for Outstanding Young Scholars, China (Grant No. 11422542), the National Natural Science Foundation of China (Grant Nos. 11605151 and 11675138), and the Shanghai Supercomputer Center of China and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase).

Insights into the deterministic skill of air quality ensembles ...

EPA Pesticide Factsheets

Simulations from chemical weather models are subject to uncertainties in the input data (e.g. emission inventory, initial and boundary conditions) as well as those intrinsic to the model (e.g. physical parameterization, chemical mechanism). Multi-model ensembles can improve the forecast skill, provided that certain mathematical conditions are fulfilled. In this work, four ensemble methods were applied to two different datasets, and their performance was compared for ozone (O3), nitrogen dioxide (NO2) and particulate matter (PM10). Apart from the unconditional ensemble average, the approach behind the other three methods relies on adding optimum weights to members or constraining the ensemble to those members that meet certain conditions in time or frequency domain. The two different datasets were created for the first and second phase of the Air Quality Model Evaluation International Initiative (AQMEII). The methods are evaluated against ground level observations collected from the EMEP (European Monitoring and Evaluation Programme) and AirBase databases. The goal of the study is to quantify to what extent we can extract predictable signals from an ensemble with superior skill over the single models and the ensemble mean. Verification statistics show that the deterministic models simulate better O3 than NO2 and PM10, linked to different levels of complexity in the represented processes. The unconditional ensemble mean achieves higher skill compared to each stati

Lysine acetylation sites prediction using an ensemble of support vector machine classifiers.

PubMed

Xu, Yan; Wang, Xiao-Bo; Ding, Jun; Wu, Ling-Yun; Deng, Nai-Yang

2010-05-07

Lysine acetylation is an essentially reversible and high regulated post-translational modification which regulates diverse protein properties. Experimental identification of acetylation sites is laborious and expensive. Hence, there is significant interest in the development of computational methods for reliable prediction of acetylation sites from amino acid sequences. In this paper we use an ensemble of support vector machine classifiers to perform this work. The experimentally determined acetylation lysine sites are extracted from Swiss-Prot database and scientific literatures. Experiment results show that an ensemble of support vector machine classifiers outperforms single support vector machine classifier and other computational methods such as PAIL and LysAcet on the problem of predicting acetylation lysine sites. The resulting method has been implemented in EnsemblePail, a web server for lysine acetylation sites prediction available at http://www.aporc.org/EnsemblePail/. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

A target recognition method for maritime surveillance radars based on hybrid ensemble selection

NASA Astrophysics Data System (ADS)

Fan, Xueman; Hu, Shengliang; He, Jingbo

2017-11-01

In order to improve the generalisation ability of the maritime surveillance radar, a novel ensemble selection technique, termed Optimisation and Dynamic Selection (ODS), is proposed. During the optimisation phase, the non-dominated sorting genetic algorithm II for multi-objective optimisation is used to find the Pareto front, i.e. a set of ensembles of classifiers representing different tradeoffs between the classification error and diversity. During the dynamic selection phase, the meta-learning method is used to predict whether a candidate ensemble is competent enough to classify a query instance based on three different aspects, namely, feature space, decision space and the extent of consensus. The classification performance and time complexity of ODS are compared against nine other ensemble methods using a self-built full polarimetric high resolution range profile data-set. The experimental results clearly show the effectiveness of ODS. In addition, the influence of the selection of diversity measures is studied concurrently.

Entropy of spatial network ensembles

NASA Astrophysics Data System (ADS)

Coon, Justin P.; Dettmann, Carl P.; Georgiou, Orestis

2018-04-01

We analyze complexity in spatial network ensembles through the lens of graph entropy. Mathematically, we model a spatial network as a soft random geometric graph, i.e., a graph with two sources of randomness, namely nodes located randomly in space and links formed independently between pairs of nodes with probability given by a specified function (the "pair connection function") of their mutual distance. We consider the general case where randomness arises in node positions as well as pairwise connections (i.e., for a given pair distance, the corresponding edge state is a random variable). Classical random geometric graph and exponential graph models can be recovered in certain limits. We derive a simple bound for the entropy of a spatial network ensemble and calculate the conditional entropy of an ensemble given the node location distribution for hard and soft (probabilistic) pair connection functions. Under this formalism, we derive the connection function that yields maximum entropy under general constraints. Finally, we apply our analytical framework to study two practical examples: ad hoc wireless networks and the US flight network. Through the study of these examples, we illustrate that both exhibit properties that are indicative of nearly maximally entropic ensembles.

Dynamics of heterogeneous oscillator ensembles in terms of collective variables

NASA Astrophysics Data System (ADS)

Pikovsky, Arkady; Rosenblum, Michael

2011-04-01

We consider general heterogeneous ensembles of phase oscillators, sine coupled to arbitrary external fields. Starting with the infinitely large ensembles, we extend the Watanabe-Strogatz theory, valid for identical oscillators, to cover the case of an arbitrary parameter distribution. The obtained equations yield the description of the ensemble dynamics in terms of collective variables and constants of motion. As a particular case of the general setup we consider hierarchically organized ensembles, consisting of a finite number of subpopulations, whereas the number of elements in a subpopulation can be both finite or infinite. Next, we link the Watanabe-Strogatz and Ott-Antonsen theories and demonstrate that the latter one corresponds to a particular choice of constants of motion. The approach is applied to the standard Kuramoto-Sakaguchi model, to its extension for the case of nonlinear coupling, and to the description of two interacting subpopulations, exhibiting a chimera state. With these examples we illustrate that, although the asymptotic dynamics can be found within the framework of the Ott-Antonsen theory, the transients depend on the constants of motion. The most dramatic effect is the dependence of the basins of attraction of different synchronous regimes on the initial configuration of phases.

Decadal climate predictions improved by ocean ensemble dispersion filtering

NASA Astrophysics Data System (ADS)

Kadow, C.; Illing, S.; Kröner, I.; Ulbrich, U.; Cubasch, U.

2017-06-01

Decadal predictions by Earth system models aim to capture the state and phase of the climate several years in advance. Atmosphere-ocean interaction plays an important role for such climate forecasts. While short-term weather forecasts represent an initial value problem and long-term climate projections represent a boundary condition problem, the decadal climate prediction falls in-between these two time scales. In recent years, more precise initialization techniques of coupled Earth system models and increased ensemble sizes have improved decadal predictions. However, climate models in general start losing the initialized signal and its predictive skill from one forecast year to the next. Here we show that the climate prediction skill of an Earth system model can be improved by a shift of the ocean state toward the ensemble mean of its individual members at seasonal intervals. We found that this procedure, called ensemble dispersion filter, results in more accurate results than the standard decadal prediction. Global mean and regional temperature, precipitation, and winter cyclone predictions show an increased skill up to 5 years ahead. Furthermore, the novel technique outperforms predictions with larger ensembles and higher resolution. Our results demonstrate how decadal climate predictions benefit from ocean ensemble dispersion filtering toward the ensemble mean.