Statistical detection of a rare class of objects in a two-class classification problem can pose several challenges. Because the class of interest is rare in the training data, there is relatively little information in the known class response labels for model building. At the same time the available explanatory variables are often moderately high dimensional. In the four assays of our drug-discovery application, compounds are active or not against a specific biological target, such as lung cancer tumor cells, and active compounds are rare. Several sets of chemical descriptor variables from computational chemistry are available to classify the active versus inactive class; each can have up to thousands of variables characterizing molecular structure of the compounds. The statistical challenge is to make use of the richness of the explanatory variables in the presence of scant response information. Our algorithm divides the explanatory variables into subsets adaptively and passes each subset to a base classifier. The various base classifiers are then ensembled to produce one model to rank new objects by their estimated probabilities of belonging to the rare class of interest. The essence of the algorithm is to choose the subsets such that variables in the same group work well together; we call such groups phalanxes.

What is a systematic way to efficiently apply a wide spectrum of advanced ML programs to industrial scale problems, using Big Models (up to 100s of billions of parameters) on Big Data (up to terabytes or petabytes)? Modern parallelization strategies employ fine-grained operations and scheduling beyond the classic bulk-synchronous processing paradigm popularized by MapReduce, or even specialized graph-based execution that relies on graph representations of ML programs. The variety of approaches tends to pull systems and algorithms design in different directions, and it remains difficult to find a universal platform applicable to a wide range of ML programs at scale. We propose a general-purpose framework that systematically addresses data- and model-parallel challenges in large-scale ML, by observing that many ML programs are fundamentally optimization-centric and admit error-tolerant, iterative-convergent algorithmic solutions. This presents unique opportunities for an integrative system design, such as bounded-error network synchronization and dynamic scheduling based on ML program structure. We demonstrate the efficacy of these system designs versus well-known implementations of modern ML algorithms, allowing ML programs to run in much less time and at considerably larger model sizes, even on modestly-sized compute clusters.

We provide scientific foundations for athletic performance prediction on an individual level, exposing the phenomenology of individual athletic running performance in the form of a low-rank model dominated by an individual power law. We present, evaluate, and compare a selection of methods for prediction of individual running performance, including our own, \emph{local matrix completion} (LMC), which we show to perform best. We also show that many documented phenomena in quantitative sports science, such as the form of scoring tables, the success of existing prediction methods including Riegel's formula, the Purdy points scheme, the power law for world records performances and the broken power law for world record speeds may be explained on the basis of our findings in a unified way.

A central goal of neuroscience is to understand how activity in the nervous system is related to features of the external world, or to features of the nervous system itself. A common approach is to model neural responses as a weighted combination of external features, or vice versa. The structure of the model weights can provide insight into neural representations. Often, neural input-output relationships are sparse, with only a few inputs contributing to the output. In part to account for such sparsity, structured regularizers are incorporated into model fitting optimization. However, by imposing priors, structured regularizers can make it difficult to interpret learned model parameters. Here, we investigate a simple, minimally structured model estimation method for accurate, unbiased estimation of sparse models based on Bootstrapped Adaptive Threshold Selection followed by ordinary least-squares refitting (BoATS). Through extensive numerical investigations, we show that this method often performs favorably compared to L1 and L2 regularizers. In particular, for a variety of model distributions and noise levels, BoATS more accurately recovers the parameters of sparse models, leading to more parsimonious explanations of outputs. Finally, we apply this method to the task of decoding human speech production from ECoG recordings.

The maximal information coefficient (MIC) is a tool for finding the strongest pairwise relationships in a data set with many variables (Reshef et al., 2011). MIC is useful because it gives similar scores to equally noisy relationships of different types. This property, called {\em equitability}, is important for analyzing high-dimensional data sets. Here we formalize the theory behind both equitability and MIC in the language of estimation theory. This formalization has a number of advantages. First, it allows us to show that equitability is a generalization of power against statistical independence. Second, it allows us to compute and discuss the population value of MIC, which we call MIC_*. In doing so we generalize and strengthen the mathematical results proven in Reshef et al. (2011) and clarify the relationship between MIC and mutual information. Introducing MIC_* also enables us to reason about the properties of MIC more abstractly: for instance, we show that MIC_* is continuous and that there is a sense in which it is a canonical "smoothing" of mutual information. We also prove an alternate, equivalent characterization of MIC_* that we use to state new estimators of it as well as an algorithm for explicitly computing it when the joint probability density function of a pair of random variables is known. Our hope is that this paper provides a richer theoretical foundation for MIC and equitability going forward. This paper will be accompanied by a forthcoming companion paper that performs extensive empirical analysis and comparison to other methods and discusses the practical aspects of both equitability and the use of MIC and its related statistics.

We describe a method for removing the effect of confounders in order to reconstruct a latent quantity of interest. The method, referred to as half-sibling regression, is inspired by recent work in causal inference using additive noise models. We provide a theoretical justification and illustrate the potential of the method in a challenging astronomy application.

Exchangeable graphs arise via a sampling procedure from measurable functions known as graphons. A natural estimation problem is how well we can recover a graphon given a single graph sampled from it. One general framework for estimating a graphon uses step-functions obtained by partitioning the nodes of the graph according to some clustering algorithm. We propose an iterative step-function estimator (ISFE) that, given an initial partition, iteratively clusters nodes based on their edge densities with respect to the previous iteration's partition. We analyze ISFE and demonstrate its performance in comparison with other graphon estimation techniques.

Tucker decomposition is the cornerstone of modern machine learning on tensorial data analysis, which have attracted considerable attention for multiway feature extraction, compressive sensing, and tensor completion. The most challenging problem is related to determination of model complexity (i.e., multilinear rank), especially when noise and missing data are present. In addition, existing methods cannot take into account uncertainty information of latent factors, resulting in low generalization performance. To address these issues, we present a class of probabilistic generative Tucker models for tensor decomposition and completion with structural sparsity over multilinear latent space. To exploit structural sparse modeling, we introduce two group sparsity inducing priors by hierarchial representation of Laplace and Student-t distributions, which facilitates fully posterior inference. For model learning, we derived variational Bayesian inferences over all model (hyper)parameters, and developed efficient and scalable algorithms based on multilinear operations. Our methods can automatically adapt model complexity and infer an optimal multilinear rank by the principle of maximum lower bound of model evidence. Experimental results and comparisons on synthetic, chemometrics and neuroimaging data demonstrate remarkable performance of our models for recovering ground-truth of multilinear rank and missing entries.

The statistical comparison of multiple algorithms over multiple data sets is fundamental in machine learning. This is typically carried out by the Friedman test. When the Friedman test rejects the null hypothesis, multiple comparisons are carried out to establish which are the significant differences among algorithms. The multiple comparisons are usually performed using the mean-ranks test. The aim of this technical note is to discuss the inconsistencies of the mean-ranks post-hoc test with the goal of discouraging its use in machine learning as well as in medicine, psychology, etc.. We show that the outcome of the mean-ranks test depends on the pool of algorithms originally included in the experiment. In other words, the outcome of the comparison between algorithms A and B depends also on the performance of the other algorithms included in the original experiment. This can lead to paradoxical situations. For instance the difference between A and B could be declared significant if the pool comprises algorithms C, D, E and not significant if the pool comprises algorithms F, G, H. To overcome these issues, we suggest instead to perform the multiple comparison using a test whose outcome only depends on the two algorithms being compared, such as the sign-test or the Wilcoxon signed-rank test.

In this paper we propose the first non-parametric Bayesian model using Gaussian Processes to make inference on Poisson Point Processes without resorting to gridding the domain or to introducing latent thinning points. Unlike competing models that scale cubically and have a squared memory requirement in the number of data points, our model has a linear complexity and memory requirement. We propose an MCMC sampler and show that our model is faster, more accurate and generates less correlated samples than competing models on both synthetic and real-life data. Finally, we show that our model easily handles data sizes not considered thus far by alternate approaches.