Uncertainty quantification is an important research area in machine learning. Many approaches have been developed to improve the representation of uncertainty in deep models to avoid overconfident predictions. Existing ones such as Bayesian neural networks and ensemble methods require modifications to the training procedures and are computationally costly for both training and inference. Motivated by this, we propose mean-field infinitesimal jackknife (mfIJ) -- a simple, efficient, and general-purpose plug-in estimator for uncertainty estimation. The main idea is to use infinitesimal jackknife, a classical tool from statistics for uncertainty estimation to construct a pseudo-ensemble that can be described with a closed-form Gaussian distribution, without retraining. We then use this Gaussian distribution for uncertainty estimation. While the standard way is to sample models from this distribution and combine each sample's prediction, we develop a mean-field approximation to the inference where Gaussian random variables need to be integrated with the softmax nonlinear functions to generate probabilities for multinomial variables. The approach has many appealing properties: it functions as an ensemble without requiring multiple models, and it enables closed-form approximate inference using only the first and second moments of Gaussians. Empirically, mfIJ performs competitively when compared to state-of-the-art methods, including deep ensembles, temperature scaling, dropout and Bayesian NNs, on important uncertainty tasks. It especially outperforms many methods on out-of-distribution detection.

Bayesian Networks (BNs) represent conditional probability relations among a set of random variables (nodes) in the form of a directed acyclic graph (DAG), and have found diverse applications in knowledge discovery. We study the problem of learning the sparse DAG structure of a BN from continuous observational data. The central problem can be modeled as a mixed-integer program with an objective function composed of a convex quadratic loss function and a regularization penalty subject to linear constraints. The optimal solution to this mathematical program is known to have desirable statistical properties under certain conditions. However, the state-of-the-art optimization solvers are not able to obtain provably optimal solutions to the existing mathematical formulations for medium-size problems within reasonable computational times. To address this difficulty, we tackle the problem from both computational and statistical perspectives. On the one hand, we propose a concrete early stopping criterion to terminate the branch-and-bound process in order to obtain a near-optimal solution to the mixed-integer program, and establish the consistency of this approximate solution. On the other hand, we improve the existing formulations by replacing the linear "big-$M$" constraints that represent the relationship between the continuous and binary indicator variables with second-order conic constraints. Our numerical results demonstrate the effectiveness of the proposed approaches.

We conduct a thorough analysis of the relationship between the out-of-sample performance and the Bayesian evidence (marginal likelihood) of Bayesian neural networks (BNNs), as well as looking at the performance of ensembles of BNNs, both using the Boston housing dataset. Using the state-of-the-art in nested sampling, we numerically sample the full (non-Gaussian and multimodal) network posterior and obtain numerical estimates of the Bayesian evidence, considering network models with up to 156 trainable parameters. The networks have between zero and four hidden layers, either $\tanh$ or $ReLU$ activation functions, and with and without hierarchical priors. The ensembles of BNNs are obtained by determining the posterior distribution over networks, from the posterior samples of individual BNNs re-weighted by the associated Bayesian evidence values. There is good correlation between out-of-sample performance and evidence, as well as a remarkable symmetry between the evidence versus model size and out-of-sample performance versus model size planes. Networks with $ReLU$ activation functions have consistently higher evidences than those with $\tanh$ functions, and this is reflected in their out-of-sample performance. Ensembling over architectures acts to further improve performance relative to the individual BNNs.

The multinomial and related distributions have long been used to model categorical, count-based data in fields ranging from bioinformatics to natural language processing. Commonly utilized variants include the standard multinomial and the Dirichlet multinomial distributions due to their computational efficiency and straightforward parameter estimation process. However, these distributions make strict assumptions about the mean, variance, and covariance between the categorical features being modeled. If these assumptions are not met by the data, it may result in poor parameter estimates and loss in accuracy for downstream applications like classification. Here, we explore efficient parameter estimation and supervised classification methods using an alternative distribution, called the Beta-Liouville multinomial, which relaxes some of the multinomial assumptions. We show that the Beta-Liouville multinomial is comparable in efficiency to the Dirichlet multinomial for Newton-Raphson maximum likelihood estimation, and that its performance on simulated data matches or exceeds that of the multinomial and Dirichlet multinomial distributions. Finally, we demonstrate that the Beta-Liouville multinomial outperforms the multinomial and Dirichlet multinomial on two out of four gold standard datasets, supporting its use in modeling data with low to medium class overlap in a supervised classification context.

Robust methods, though ubiquitous in practice, are yet to be fully understood in the context of regularized estimation and high dimensions. Even simple questions become challenging very quickly. For example, classical statistical theory identifies equivalence between model-averaged and composite quantile estimation. However, little to nothing is known about such equivalence between methods that encourage sparsity. This paper provides a toolbox to further study robustness in these settings and focuses on prediction. In particular, we study optimally weighted model-averaged as well as composite $l_1$-regularized estimation. Optimal weights are determined by minimizing the asymptotic mean squared error. This approach incorporates the effects of regularization, without the assumption of perfect selection, as is often used in practice. Such weights are then optimal for prediction quality. Through an extensive simulation study, we show that no single method systematically outperforms others. We find, however, that model-averaged and composite quantile estimators often outperform least-squares methods, even in the case of Gaussian model noise. Real data application witnesses the method's practical use through the reconstruction of compressed audio signals.

People routinely infer the goals of others by observing their actions over time. Remarkably, we can do so even when those actions lead to failure, enabling us to assist others when we detect that they might not achieve their goals. How might we endow machines with similar capabilities? Here we present an architecture capable of inferring an agent's goals online from both optimal and non-optimal sequences of actions. Our architecture models agents as boundedly-rational planners that interleave search with execution by replanning, thereby accounting for sub-optimal behavior. These models are specified as probabilistic programs, allowing us to represent and perform efficient Bayesian inference over an agent's goals and internal planning processes. To perform such inference, we develop Sequential Inverse Plan Search (SIPS), a sequential Monte Carlo algorithm that exploits the online replanning assumption of these models, limiting computation by incrementally extending inferred plans as new actions are observed. We present experiments showing that this modeling and inference architecture outperforms Bayesian inverse reinforcement learning baselines, accurately inferring goals from both optimal and non-optimal trajectories involving failure and back-tracking, while generalizing across domains with compositional structure and sparse rewards.

A problem of learning decision policy from past experience is considered. Using the Fully Probabilistic Design (FPD) formalism, we propose a new general approach for finding a stochastic policy from the past data.

Group testing is a method of identifying infected patients by performing tests on a pool of specimens collected from patients. For the case in which the test returns a false result with finite probability, we propose Bayesian inference and a corresponding belief propagation (BP) algorithm to identify the infected patients from the results of tests performed on the pool. We show that the true-positive rate is improved by taking into account the credible interval of a point estimate of each patient. Further, the prevalence and the error probability in the test are estimated by combining an expectation-maximization method with the BP algorithm. As another approach, we introduce a hierarchical Bayes model to identify the infected patients and estimate the prevalence. By comparing these methods, we formulate a guide for practical usage.

Learning from label proportions (LLP) is a weakly supervised setting for classification in which unlabeled training instances are grouped into bags, and each bag is annotated with the proportion of each class occurring in that bag. Prior work on LLP has yet to establish a consistent learning procedure, nor does there exist a theoretically justified, general purpose training criterion. In this work we address these two issues by posing LLP in terms of mutual contamination models (MCMs), which have recently been applied successfully to study various other weak supervision settings. In the process, we establish several novel technical results for MCMs, including unbiased losses and generalization error bounds under non-iid sampling plans. We also point out the limitations of a common experimental setting for LLP, and propose a new one based on our MCM framework.

Control variates are a well-established tool to reduce the variance of Monte Carlo estimators. However, for large-scale problems including high-dimensional and large-sample settings, their advantages can be outweighed by a substantial computational cost. This paper considers control variates based on Stein operators, presenting a framework that encompasses and generalizes existing approaches that use polynomials, kernels and neural networks. A learning strategy based on minimising a variational objective through stochastic optimization is proposed, leading to scalable and effective control variates. Our results are both empirical, based on a range of test functions and problems in Bayesian inference, and theoretical, based on an analysis of the variance reduction that can be achieved.