Extending spatio-temporal scale limitations of models for complex atomistic systems considered in biochemistry and materials science necessitates the development of enhanced sampling methods. The potential acceleration in exploring the configurational space by enhanced sampling methods depends on the choice of collective variables (CVs). In this work, we formulate the discovery of CVs as a Bayesian inference problem and consider the CVs as hidden generators of the full-atomistic trajectory. The ability to generate samples of the fine-scale atomistic configurations using limited training data allows us to compute estimates of observables as well as our probabilistic confidence on them. The methodology is based on emerging methodological advances in machine learning and variational inference. The discovered CVs are related to physicochemical properties which are essential for understanding mechanisms especially in unexplored complex systems. We provide a quantitative assessment of the CVs in terms of their predictive ability for alanine dipeptide (ALA-2) and ALA-15 peptide.

Gene regulatory networks play a crucial role in controlling an organism's biological processes, which is why there is significant interest in developing computational methods that are able to extract their structure from high-throughput genetic data. A typical approach consists of a series of conditional independence tests on the covariance structure meant to progressively reduce the space of possible causal models. We propose a novel efficient Bayesian method for discovering the local causal relationships among triplets of (normally distributed) variables. In our approach, we score the patterns in the covariance matrix in one go and we incorporate the available background knowledge in the form of priors over causal structures. Our method is flexible in the sense that it allows for different types of causal structures and assumptions. We apply the approach to the task of inferring gene regulatory networks by learning regulatory relationships between gene expression levels. We show that our algorithm produces stable and conservative posterior probability estimates over local causal structures that can be used to derive an honest ranking of the most meaningful regulatory relationships. We demonstrate the stability and efficacy of our method both on simulated data and on real-world data from an experiment on yeast.

Rotation forest is a tree based ensemble that performs transforms on subsets of attributes prior to constructing each tree. We present an empirical comparison of classifiers for problems with only real valued features. We evaluate classifiers from three families of algorithms: support vector machines; tree-based ensembles; and neural networks. We compare classifiers on unseen data based on the quality of the decision rule (using classification error) the ability to rank cases (area under the receiver operator curve) and the probability estimates (using negative log likelihood). We conclude that, in answer to the question posed in the title, yes, rotation forest, is significantly more accurate on average than competing techniques when compared on three distinct sets of datasets. The same pattern of results are observed when tuning classifiers on the train data using a grid search. We investigate why rotation forest does so well by testing whether the characteristics of the data can be used to differentiate classifier performance. We assess the impact of the design features of rotation forest through an ablative study that transforms random forest into rotation forest. We identify the major limitation of rotation forest as its scalability, particularly in number of attributes. To overcome this problem we develop a model to predict the train time of the algorithm and hence propose a contract version of rotation forest where a run time cap {\em a priori}. We demonstrate that on large problems rotation forest can be made an order of magnitude faster without significant loss of accuracy and that there is no real benefit (on average) from tuning the ensemble. We conclude that without any domain knowledge to indicate an algorithm preference, rotation forest should be the default algorithm of choice for problems with continuous attributes.

Additive Bayesian networks are types of graphical models that extend the usual Bayesian generalized linear model to multiple dependent variables through the factorisation of the joint probability distribution of the underlying variables. When fitting an ABN model, the choice of the prior of the parameters is of crucial importance. If an inadequate prior - like a too weakly informative one - is used, data separation and data sparsity lead to issues in the model selection process. In this work a simulation study between two weakly and a strongly informative priors is presented. As weakly informative prior we use a zero mean Gaussian prior with a large variance, currently implemented in the R-package abn. The second prior belongs to the Student's t-distribution, specifically designed for logistic regressions and, finally, the strongly informative prior is again Gaussian with mean equal to true parameter value and a small variance. We compare the impact of these priors on the accuracy of the learned additive Bayesian network in function of different parameters. We create a simulation study to illustrate Lindley's paradox based on the prior choice. We then conclude by highlighting the good performance of the informative Student's t-prior and the limited impact of the Lindley's paradox. Finally, suggestions for further developments are provided.

Machine learning qualifies computers to assimilate with data, without being solely programmed [1, 2]. Machine learning can be classified as supervised and unsupervised learning. In supervised learning, computers learn an objective that portrays an input to an output hinged on training input-output pairs [3]. Most efficient and widely used supervised learning algorithms are K-Nearest Neighbors (KNN), Support Vector Machine (SVM), Large Margin Nearest Neighbor (LMNN), and Extended Nearest Neighbor (ENN). The main contribution of this paper is to implement these elegant learning algorithms on eleven different datasets from the UCI machine learning repository to observe the variation of accuracies for each of the algorithms on all datasets. Analyzing the accuracy of the algorithms will give us a brief idea about the relationship of the machine learning algorithms and the data dimensionality. All the algorithms are developed in Matlab. Upon such accuracy observation, the comparison can be built among KNN, SVM, LMNN, and ENN regarding their performances on each dataset.

Learning Bayesian networks from raw data can help provide insights into the relationships between variables. While real data often contains a mixture of discrete and continuous-valued variables, many Bayesian network structure learning algorithms assume all random variables are discrete. Thus, continuous variables are often discretized when learning a Bayesian network. However, the choice of discretization policy has significant impact on the accuracy, speed, and interpretability of the resulting models. This paper introduces a principled Bayesian discretization method for continuous variables in Bayesian networks with quadratic complexity instead of the cubic complexity of other standard techniques. Empirical demonstrations show that the proposed method is superior to the established minimum description length algorithm. In addition, this paper shows how to incorporate existing methods into the structure learning process to discretize all continuous variables and simultaneously learn Bayesian network structures.

Life-expectancy is a complex outcome driven by genetic, socio-demographic, environmental and geographic factors. Increasing socio-economic and health disparities in the United States are propagating the longevity-gap, making it a cause for concern. Earlier studies have probed individual factors but an integrated picture to reveal quantifiable actions has been missing. Amidst growing concerns about the further widening of healthcare inequality and differential access created by Artificial Intelligence, it is imperative to explore it's potential for illuminating biases and enabling transparent policy decisions. In this work, we reveal actionable interventions for decreasing the longevity-gap in the United States by analyzing a County-level data resource with healthcare, socio-economic, behavioral, education and demographic features. We learn an ensemble-averaged structure, draw inferences using the joint probability distribution and extend it to a Bayesian Decision Network for identifying policy actions. We draw quantitative estimates for the positive roles of diversity, preventive-care quality and stable-families within the unified framework of our decision network. Finally, we make this analysis and dashboard available as an interactive web-application for enabling users and policy-makers to validate our insights on bridging the longevity-gap and explore the ones beyond reported in this work.

We review common methods of solving for multi-class from binary and generalize them to a common framework. Since conditional probabilties are useful both for quantifying the accuracy of an estimate and for calibration purposes, these are a required part of the solution. There is some indication that the best solution for multi-class classification is dependent on the particular dataset. As such, we are particularly interested in data-driven solution design, whether based on a priori considerations or empirical examination of the data. Numerical results indicate that while a one-size-fits-all solution consisting of one-versus-one is appropriate for most datasets, a minority will benefit from a more customized approach. The techniques discussed in this paper allow for a large variety of multi-class configurations and solution methods to be explored so as to optimize classification accuracy, accuracy of conditional probabilities and speed.

Specialization and hierarchical organization are important features of efficient collaboration in economical, artificial, and biological systems. Here, we investigate the hypothesis that both features can be explained by the fact that each entity of such a system is limited in a certain way. We propose an information-theoretic approach based on a Free Energy principle, in order to computationally analyze systems of bounded rational agents that deal with such limitations optimally. We find that specialization allows to focus on fewer tasks, thus leading to a more efficient execution, but in turn requires coordination in hierarchical structures of specialized experts and coordinating units. Our results suggest that hierarchical architectures of specialized units at lower levels that are coordinated by units at higher levels are optimal, given that each unit's information-processing capability is limited and conforms to constraints on complexity costs.

We consider the problem of learning a binary classifier only from positive data and unlabeled data (PU learning). This problem arises in various practical situations, such as information retrieval and outlier detection (Elkan and Noto, 2008; Ward et al., 2009; Scott and Blanchard, 2009; Blanchard et al., 2010; Li et al., 2009; Nguyen et al., 2011). One of the theoretical milestones of PU learning is Elkan and Noto (2008) and there are subsequent researches called unbiased PU learning (du Plessis and Sugiyama, 2014; du Plessis et al., 2015), where the classification risk is estimated in an unbiased manner only from PU data. We consider the case-control scenario (Ward et al., 2009; Elkan and Noto, 2008), where positive data are obtained separately from unlabeled data and unlabeled data is sampled from the whole population. Under this setting, the true class-prior π p(y 1) in unlabeled data is needed for the formulation of unbiased PU learning.