Over-parameterized models, such as DeepNets and ConvNets, form a class of models that are routinely adopted in a wide variety of applications, and for which Bayesian inference is desirable but extremely challenging. Variational inference offers the tools to tackle this challenge in a scalable way and with some degree of flexibility on the approximation, but for over-parameterized models this is challenging due to the over-regularization property of the variational objective. Inspired by the literature on kernel methods, and in particular on structured approximations of distributions of random matrices, this paper proposes Walsh-Hadamard Variational Inference (WHVI), which uses Walsh-Hadamard-based factorization strategies to reduce the parameterization and accelerate computations, thus avoiding over-regularization issues with the variational objective. Extensive theoretical and empirical analyses demonstrate that WHVI yields considerable speedups and model reductions compared to other techniques to carry out approximate inference for over-parameterized models, and ultimately show how advances in kernel methods can be translated into advances in approximate Bayesian inference.

Prevalent theories in cognitive science propose that humans understand and represent the knowledge of the world through causal relationships. In making sense of the world, we build causal models in our mind to encode cause-effect relations of events and use these to explain why new events happen. In this paper, we use causal models to derive causal explanations of behaviour of reinforcement learning agents. We present an approach that learns a structural causal model during reinforcement learning and encodes causal relationships between variables of interest. This model is then used to generate explanations of behaviour based on counterfactual analysis of the causal model. We report on a study with 120 participants who observe agents playing a real-time strategy game (Starcraft II) and then receive explanations of the agents' behaviour. We investigated: 1) participants' understanding gained by explanations through task prediction; 2) explanation satisfaction and 3) trust. Our results show that causal model explanations perform better on these measures compared to two other baseline explanation models.

Infinite-activity completely random measures (CRMs) have become important building blocks of complex Bayesian nonparametric models. They have been successfully used in various applications such as clustering, density estimation, latent feature models, survival analysis or network science. Popular infinite-activity CRMs include the (generalized) gamma process and the (stable) beta process. However, except in some specific cases, exact simulation or scalable inference with these models is challenging and finite-dimensional approximations are often considered. In this work, we propose a general and unified framework to derive both series representations and finite-dimensional approximations of CRMs. Our framework can be seen as an extension of constructions based on size-biased sampling of Poisson point process [Perman1992]. It includes as special cases several known series representations as well as novel ones. In particular, we show that one can get novel series representations for the generalized gamma process and the stable beta process. We also provide some analysis of the truncation error.

A new variational autoencoder (VAE) model is proposed that learns a succinct common representation of two correlated data variables for conditional and joint generation tasks. The proposed Wyner VAE model is based on two information theoretic problems---distributed simulation and channel synthesis---in which Wyner's common information arises as the fundamental limit of the succinctness of the common representation. The Wyner VAE decomposes a pair of correlated data variables into their common representation (e.g., a shared concept) and local representations that capture the remaining randomness (e.g., texture and style) in respective data variables by imposing the mutual information between the data variables and the common representation as a regularization term. The utility of the proposed approach is demonstrated through experiments for joint and conditional generation with and without style control using synthetic data and real images. Experimental results show that learning a succinct common representation achieves better generative performance and that the proposed model outperforms existing VAE variants and the variational information bottleneck method.

Sum-product networks (SPNs) are flexible density estimators and have received significant attention, due to their attractive inference properties. While parameter learning in SPNs is well developed, structure learning leaves something to be desired: Even though there is a plethora of SPN structure learners, most of them are somewhat ad-hoc, and based on intuition rather than a clear learning principle. In this paper, we introduce a well-principled Bayesian framework for SPN structure learning. First, we decompose the problem into i) laying out a basic computational graph, and ii) learning the so-called scope function over the graph. The first is rather unproblematic and akin to neural network architecture validation. The second characterises the effective structure of the SPN and needs to respect the usual structural constraints in SPN, i.e. completeness and decomposability. While representing and learning the scope function is rather involved in general, in this paper, we propose a natural parametrisation for an important and widely used special case of SPNs. These structural parameters are incorporated into a Bayesian model, such that simultaneous structure and parameter learning is cast into monolithic Bayesian posterior inference. In various experiments, our Bayesian SPNs often improve test likelihoods over greedy SPN learners. Further, since the Bayesian framework protects against overfitting, we are able to evaluate hyper-parameters directly on the Bayesian model score, waiving the need for a separate validation set, which is especially beneficial in low data regimes. Bayesian SPNs can be applied to heterogeneous domains and can easily be extended to nonparametric formulations. Moreover, our Bayesian approach is the first which consistently and robustly learns SPN structures under missing data.

Variational Bayes (VB) is a scalable alternative to Markov chain Monte Carlo (MCMC) for Bayesian posterior inference. Though popular, VB comes with few theoretical guarantees, most of which focus on well-specified models. However, models are rarely well-specified in practice. In this work, we study VB under model misspecification. We prove the VB posterior is asymptotically normal and centers at the value that minimizes the Kullback-Leibler (KL) divergence to the true data-generating distribution. Moreover, the VB posterior mean centers at the same value and is also asymptotically normal. These results generalize the variational Bernstein--von Mises theorem [29] to misspecified models. As a consequence of these results, we find that the model misspecification error dominates the variational approximation error in VB posterior predictive distributions. It explains the widely observed phenomenon that VB achieves comparable predictive accuracy with MCMC even though VB uses an approximating family. As illustrations, we study VB under three forms of model misspecification, ranging from model over-/under-dispersion to latent dimensionality misspecification. We conduct two simulation studies that demonstrate the theoretical results.

In many scientific fields, such as economics and neuroscience, we are often faced with nonstationary time series, and concerned with both finding causal relations and forecasting the values of variables of interest, both of which are particularly challenging in such nonstationary environments. In this paper, we study causal discovery and forecasting for nonstationary time series. By exploiting a particular type of state-space model to represent the processes, we show that nonstationarity helps to identify causal structure and that forecasting naturally benefits from learned causal knowledge. Specifically, we allow changes in both causal strengths and noise variances in the nonlinear state-space models, which, interestingly, renders both the causal structure and model parameters identifiable. Given the causal model, we treat forecasting as a problem in Bayesian inference in the causal model, which exploits the time-varying property of the data and adapts to new observations in a principled manner. Experimental results on synthetic and real-world data sets demonstrate the efficacy of the proposed methods.

Deep neural networks have achieved impressive results on a wide variety of tasks. However, quantifying uncertainty in the network's output is a challenging task. Bayesian models offer a mathematical framework to reason about model uncertainty. Variational methods have been used for approximating intractable integrals that arise in Bayesian inference for neural networks. In this report, we review the major variational inference concepts pertinent to Bayesian neural networks and compare various approximation methods used in literature. We also talk about the applications of variational bayes in Reinforcement learning and continual learning.

The first chapter is the Introductory chapter. The second chapter aims to provide an update of the recent advances in the field of rational design of PDE inhibitors. The third chapter includes designing a series of peptidic inhibitors that possessed a substrate transition-state analog and evaluating the structure-activity relationship of the designed inhibitors, based on docking and scoring, using the docking simulation software Molecular Operating Environment. The aim of the forth chapter is to develop structure-property relationships for the qualitative and quantitative prediction of the reverse-phase liquid chromatographic retention times of chlorogenic acids.

In this paper, we introduce Hierarchical Invertible Neural Transport (HINT), an algorithm that merges Invertible Neural Networks and optimal transport to sample from a posterior distribution in a Bayesian framework. This method exploits a hierarchical architecture to construct a Knothe-Rosenblatt transport map between an arbitrary density and the joint density of hidden variables and observations. After training the map, samples from the posterior can be immediately recovered for any contingent observation. Any underlying model evaluation can be performed fully offline from training without the need of a model-gradient. Furthermore, no analytical evaluation of the prior is necessary, which makes HINT an ideal candidate for sequential Bayesian inference. We demonstrate the efficacy of HINT on two numerical experiments.