We discuss two views on extending existing methods for complex network modeling which we dub the communities first and the networks first view, respectively. Inspired by the networks first view that we attribute to White, Boorman, and Breiger (1976)[1], we formulate the multiple-networks stochastic blockmodel (MNSBM), which seeks to separate the observed network into subnetworks of different types and where the problem of inferring structure in each subnetwork becomes easier. We show how this model is specified in a generative Bayesian framework where parameters can be inferred efficiently using Gibbs sampling. The result is an effective multiple-membership model without the drawbacks of introducing complex definitions of "groups" and how they interact. We demonstrate results on the recovery of planted structure in synthetic networks and show very encouraging results on link prediction performances using multiple-networks models on a number of real-world network data sets.

Rodent hippocampal population codes represent important spatial information about the environment during navigation. Several computational methods have been developed to uncover the neural representation of spatial topology embedded in rodent hippocampal ensemble spike activity. Here we extend our previous work and propose a nonparametric Bayesian approach to infer rat hippocampal population codes during spatial navigation. To tackle the model selection problem, we leverage a nonparametric Bayesian model. Specifically, to analyze rat hippocampal ensemble spiking activity, we apply a hierarchical Dirichlet process-hidden Markov model (HDP-HMM) using two Bayesian inference methods, one based on Markov chain Monte Carlo (MCMC) and the other based on variational Bayes (VB). We demonstrate the effectiveness of our Bayesian approaches on recordings from a freely-behaving rat navigating in an open field environment. We find that MCMC-based inference with Hamiltonian Monte Carlo (HMC) hyperparameter sampling is flexible and efficient, and outperforms VB and MCMC approaches with hyperparameters set by empirical Bayes.

We propose a new algorithm called PLUTO for building logistic regression trees to binary response data. PLUTO can capture the nonlinear and interaction patterns in messy data by recursively partitioning the sample space. It fits a simple or a multiple linear logistic regression model in each partition. PLUTO employs the cyclical coordinate descent method for estimation of multiple linear logistic regression models with elastic net penalties, which allows it to deal with high-dimensional data efficiently. The tree structure comprises a graphical description of the data. Together with the logistic regression models, it provides an accurate classifier as well as a piecewise smooth estimate of the probability of "success". PLUTO controls selection bias by: (1) separating split variable selection from split point selection; (2) applying an adjusted chi-squared test to find the split variable instead of exhaustive search. A bootstrap calibration technique is employed to further correct selection bias. Comparison on real datasets shows that on average, the multiple linear PLUTO models predict more accurately than other algorithms.

This dissertation shows that careful injection of noise into sample data can substantially speed up Expectation-Maximization algorithms. Expectation-Maximization algorithms are a class of iterative algorithms for extracting maximum likelihood estimates from corrupted or incomplete data. The convergence speed-up is an example of a noise benefit or "stochastic resonance" in statistical signal processing. The dissertation presents derivations of sufficient conditions for such noise-benefits and demonstrates the speed-up in some ubiquitous signal-processing algorithms. These algorithms include parameter estimation for mixture models, the $k$-means clustering algorithm, the Baum-Welch algorithm for training hidden Markov models, and backpropagation for training feedforward artificial neural networks. This dissertation also analyses the effects of data and model corruption on the more general Bayesian inference estimation framework. The main finding is a theorem guaranteeing that uniform approximators for Bayesian model functions produce uniform approximators for the posterior pdf via Bayes theorem. This result also applies to hierarchical and multidimensional Bayesian models.

Ensemble-of-trees methods have become popular choices for forecasting in both regression and classification problems. Algorithms such as random forests (Breiman 2001) and stochastic gradient boosting (Friedman 2002) are two well-established and widely employed procedures. Recent advances in ensemble methods include dynamic trees (Taddy, Gramacy, and Polson 2011) and Bayesian additive regression trees (BART, Chipman, George, and McCulloch 2010), which depart from predecessors in that they rely on an underlying Bayesian probability model rather than a pure algorithm. BART has demonstrated substantial promise in a wide variety of simulations and real world applications such as predicting avalanches on mountain roads (Blattenberger and Fowles 2014), predicting how transcription factors interact with DNA (Zhou and Liu 2008) and predicting movie box office revenues (Eliashberg 2010). This paper introduces bartMachine, a new R (R Core Team 2014) package available from the Comprehensive R Archive Network at http://CRAN.R-project.org/package

In this report paper we first present a report of the Advanced Machine Learning Course Project on the provided data set and then present a novel heuristic algorithm for exact Bayesian network (BN) structure discovery that uses decomposable scoring functions. Our algorithm follows a different approach to solve the problem of BN structure discovery than the previously used methods such as Dynamic Programming (DP) and Branch and Bound to reduce the search space and find the global optima space for the problem. The algorithm we propose has some degree of flexibility that can make it more or less greedy. The more the algorithm is set to be greedy, the more the speed of the algorithm will be, and the less optimal the final structure. Our algorithm runs in a much less time than the previously known methods and guarantees to have an optimality of close to 99%.

According to Cobanoglu et al and Murphy, it is now widely acknowledged that the single target paradigm (one protein or target, one disease, one drug) that has been the dominant premise in drug development in the recent past is untenable. More often than not, a drug-like compound (ligand) can be promiscuous - that is, it can interact with more than one target protein. In recent years, in in silico target prediction methods the promiscuity issue has been approached computationally in different ways. In this study we confine attention to the so-called ligand-based target prediction machine learning approaches, commonly referred to as target-fishing. With a few exceptions, the target-fishing approaches that are currently ubiquitous in cheminformatics literature can be essentially viewed as single-label multi-classification schemes; these approaches inherently bank on the single target paradigm assumption that a ligand can home in on one specific target. In order to address the ligand promiscuity issue, one might be able to cast target-fishing as a multi-label multi-class classification problem. For illustrative and comparison purposes, single-label and multi-label Naive Bayes classification models (denoted here by SMM and MMM, respectively) for target-fishing were implemented. The models were constructed and tested on 65,587 compounds and 308 targets retrieved from the ChEMBL17 database. SMM and MMM performed differently: for 16,344 test compounds, the MMM model returned recall and precision values of 0.8058 and 0.6622, respectively; the corresponding recall and precision values yielded by the SMM model were 0.7805 and 0.7596, respectively. However, at a significance level of 0.05 and one degree of freedom McNemar test performed on the target prediction results returned by SMM and MMM for the 16,344 test ligands gave a chi-squared value of 15.656, in favour of the MMM approach.

Computational intensity and sequential nature of estimation techniques for Bayesian methods in statistics and machine learning, combined with their increasing applications for big data analytics, necessitate both the identification of potential opportunities to parallelize techniques such as MCMC sampling, and the development of general strategies for mapping such parallel algorithms to modern CPUs in order to elicit the performance up the compute-based and/or memory-based hardware limits. Two opportunities for Single-Instruction Multiple-Data (SIMD) parallelization of MCMC sampling for probabilistic graphical models are presented. In exchangeable models with many observations such as Bayesian Generalized Linear Models, child-node contributions to the conditional posterior of each node can be calculated concurrently. In undirected graphs with discrete nodes, concurrent sampling of conditionally-independent nodes can be transformed into a SIMD form. High-performance libraries with multi-threading and vectorization capabilities can be readily applied to such SIMD opportunities to gain decent speedup, while a series of high-level source-code and runtime modifications provide further performance boost by reducing parallelization overhead and increasing data locality for NUMA architectures. For big-data Bayesian GLM graphs, the end-result is a routine for evaluating the conditional posterior and its gradient vector that is 5 times faster than a naive implementation using (built-in) multi-threaded Intel MKL BLAS, and reaches within the striking distance of the memory-bandwidth-induced hardware limit. The proposed optimization strategies improve the scaling of performance with number of cores and width of vector units (applicable to many-core SIMD processors such as Intel Xeon Phi and GPUs), resulting in cost-effectiveness, energy efficiency, and higher speed on multi-core x86 processors.

In this article, we derive a new stepsize adaptation for the normalized least mean square algorithm (NLMS) by describing the task of linear acoustic echo cancellation from a Bayesian network perspective. Similar to the well-known Kalman filter equations, we model the acoustic wave propagation from the loudspeaker to the microphone by a latent state vector and define a linear observation equation (to model the relation between the state vector and the observation) as well as a linear process equation (to model the temporal progress of the state vector). Based on additional assumptions on the statistics of the random variables in observation and process equation, we apply the expectation-maximization (EM) algorithm to derive an NLMS-like filter adaptation. By exploiting the conditional independence rules for Bayesian networks, we reveal that the resulting EM-NLMS algorithm has a stepsize update equivalent to the optimal-stepsize calculation proposed by Yamamoto and Kitayama in 1982, which has been adopted in many textbooks. As main difference, the instantaneous stepsize value is estimated in the M step of the EM algorithm (instead of being approximated by artificially extending the acoustic echo path). The EM-NLMS algorithm is experimentally verified for synthesized scenarios with both, white noise and male speech as input signal.

The expressive power of a Gaussian process (GP) model comes at a cost of poor scalability in the data size. To improve its scalability, this paper presents a low-rank-cum-Markov approximation (LMA) of the GP model that is novel in leveraging the dual computational advantages stemming from complementing a low-rank approximate representation of the full-rank GP based on a support set of inputs with a Markov approximation of the resulting residual process; the latter approximation is guaranteed to be closest in the Kullback-Leibler distance criterion subject to some constraint and is considerably more refined than that of existing sparse GP models utilizing low-rank representations due to its more relaxed conditional independence assumption (especially with larger data). As a result, our LMA method can trade off between the size of the support set and the order of the Markov property to (a) incur lower computational cost than such sparse GP models while achieving predictive performance comparable to them and (b) accurately represent features/patterns of any scale. Interestingly, varying the Markov order produces a spectrum of LMAs with PIC approximation and full-rank GP at the two extremes. An advantage of our LMA method is that it is amenable to parallelization on multiple machines/cores, thereby gaining greater scalability. Empirical evaluation on three real-world datasets in clusters of up to 32 computing nodes shows that our centralized and parallel LMA methods are significantly more time-efficient and scalable than state-of-the-art sparse and full-rank GP regression methods while achieving comparable predictive performances.