Due to their increasing spread, confidence in neural network predictions became more and more important. However, basic neural networks do not deliver certainty estimates or suffer from over or under confidence. Many researchers have been working on understanding and quantifying uncertainty in a neural network's prediction. As a result, different types and sources of uncertainty have been identified and a variety of approaches to measure and quantify uncertainty in neural networks have been proposed. This work gives a comprehensive overview of uncertainty estimation in neural networks, reviews recent advances in the field, highlights current challenges, and identifies potential research opportunities. It is intended to give anyone interested in uncertainty estimation in neural networks a broad overview and introduction, without presupposing prior knowledge in this field. A comprehensive introduction to the most crucial sources of uncertainty is given and their separation into reducible model uncertainty and not reducible data uncertainty is presented. The modeling of these uncertainties based on deterministic neural networks, Bayesian neural networks, ensemble of neural networks, and test-time data augmentation approaches is introduced and different branches of these fields as well as the latest developments are discussed. For a practical application, we discuss different measures of uncertainty, approaches for the calibration of neural networks and give an overview of existing baselines and implementations. Different examples from the wide spectrum of challenges in different fields give an idea of the needs and challenges regarding uncertainties in practical applications. Additionally, the practical limitations of current methods for mission- and safety-critical real world applications are discussed and an outlook on the next steps towards a broader usage of such methods is given.

We present a new probabilistic model to address semi-nonnegative matrix factorization (SNMF), called Skellam-SNMF. It is a hierarchical generative model consisting of prior components, Skellam-distributed hidden variables and observed data. Two inference algorithms are derived: Expectation-Maximization (EM) algorithm for maximum \emph{a posteriori} estimation and Variational Bayes EM (VBEM) for full Bayesian inference, including the estimation of parameters prior distribution. From this Skellam-based model, we also introduce a new divergence $\mathcal{D}$ between a real-valued target data $x$ and two nonnegative parameters $\lambda_{0}$ and $\lambda_{1}$ such that $\mathcal{D}\left(x\mid\lambda_{0},\lambda_{1}\right)=0\Leftrightarrow x=\lambda_{0}-\lambda_{1}$, which is a generalization of the Kullback-Leibler (KL) divergence. Finally, we conduct experimental studies on those new algorithms in order to understand their behavior and prove that they can outperform the classic SNMF approach on real data in a task of automatic clustering.

Inverse problems are notoriously difficult to solve because they can have no solutions, multiple solutions, or have solutions that vary significantly in response to small perturbations in measurements. Bayesian inference, which poses an inverse problem as a stochastic inference problem, addresses these difficulties and provides quantitative estimates of the inferred field and the associated uncertainty. However, it is difficult to employ when inferring vectors of large dimensions, and/or when prior information is available through previously acquired samples. In this paper, we describe how deep generative adversarial networks can be used to represent the prior distribution in Bayesian inference and overcome these challenges. We apply these ideas to inverse problems that are diverse in terms of the governing physical principles, sources of prior knowledge, type of measurement, and the extent of available information about measurement noise. In each case we apply the proposed approach to infer the most likely solution and quantitative estimates of uncertainty.

Many modern complex data can be represented as a graph. In models dealing with graph-structured data, multivariate parameters are not just sparse but have structured sparsity and smoothness in the sense that both zero and non-zero parameters tend to cluster together. We propose a new prior for high dimensional parameters with graphical relations, referred to as a Tree-based Low-rank Horseshoe(T-LoHo) model, that generalizes the popular univariate Bayesian horseshoe shrinkage prior to the multivariate setting to detect structured sparsity and smoothness simultaneously. The prior can be embedded in many hierarchical high dimensional models. To illustrate its utility, we apply it to regularize a Bayesian high-dimensional regression problem where the regression coefficients are linked on a graph. The resulting clusters have flexible shapes and satisfy the cluster contiguity constraint with respect to the graph. We design an efficient Markov chain Monte Carlo algorithm that delivers full Bayesian inference with uncertainty measures for model parameters including the number of clusters. We offer theoretical investigations of the clustering effects and posterior concentration results. Finally, we illustrate the performance of the model with simulation studies and real data applications such as anomaly detection in road networks. The results indicate substantial improvements over other competing methods such as sparse fused lasso.

There is significant interest in learning and optimizing a complex system composed of multiple sub-components, where these components may be agents or autonomous sensors. Among the rich literature on this topic, agent-based and domain-specific simulations can capture complex dynamics and subgroup interaction, but optimizing over such simulations can be computationally and algorithmically challenging. Bayesian approaches, such as Gaussian processes (GPs), can be used to learn a computationally tractable approximation to the underlying dynamics but typically neglect the detailed information about subgroups in the complicated system. We attempt to find the best of both worlds by proposing the idea of decomposed feedback, which captures group-based heterogeneity and dynamics. We introduce a novel decomposed GP regression to incorporate the subgroup decomposed feedback. Our modified regression has provably lower variance -- and thus a more accurate posterior -- compared to previous approaches; it also allows us to introduce a decomposed GP-UCB optimization algorithm that leverages subgroup feedback. The Bayesian nature of our method makes the optimization algorithm trackable with a theoretical guarantee on convergence and no-regret property. To demonstrate the wide applicability of this work, we execute our algorithm on two disparate social problems: infectious disease control in a heterogeneous population and allocation of distributed weather sensors. Experimental results show that our new method provides significant improvement compared to the state-of-the-art.

When observing task demonstrations, human apprentices are able to identify whether a given task is executed correctly long before they gain expertise in actually performing that task. Prior research into learning from demonstrations (LfD) has failed to capture this notion of the acceptability of a task's execution; meanwhile, temporal logics provide a flexible language for expressing task specifications. Inspired by this, we present Bayesian specification inference, a probabilistic model for inferring task specification as a temporal logic formula. We incorporate methods from probabilistic programming to define our priors, along with a domain-independent likelihood function to enable sampling-based inference. We demonstrate the efficacy of our model for inferring specifications, with over 90% similarity observed between the inferred specification and the ground truth, both within a synthetic domain and during a real-world table setting task.

We study the problem of determining the best intervention in a Causal Bayesian Network (CBN) specified only by its causal graph. We model this as a stochastic multi-armed bandit (MAB) problem with side-information, where the interventions correspond to the arms of the bandit instance. First, we propose a simple regret minimization algorithm that takes as input a semi-Markovian causal graph with atomic interventions and possibly unobservable variables, and achieves $\tilde{O}(\sqrt{M/T})$ expected simple regret, where $M$ is dependent on the input CBN and could be very small compared to the number of arms. We also show that this is almost optimal for CBNs described by causal graphs having an $n$-ary tree structure. Our simple regret minimization results, both upper and lower bound, subsume previous results in the literature, which assumed additional structural restrictions on the input causal graph. In particular, our results indicate that the simple regret guarantee of our proposed algorithm can only be improved by considering more nuanced structural restrictions on the causal graph. Next, we propose a cumulative regret minimization algorithm that takes as input a general causal graph with all observable nodes and atomic interventions and performs better than the optimal MAB algorithm that does not take causal side-information into account. We also experimentally compare both our algorithms with the best known algorithms in the literature. To the best of our knowledge, this work gives the first simple and cumulative regret minimization algorithms for CBNs with general causal graphs under atomic interventions and having unobserved confounders.

Time series forecasting is a growing domain with diverse applications. However, changes of the system behavior over time due to internal or external influences are challenging. Therefore, predictions of a previously learned fore-casting model might not be useful anymore. In this paper, we present EVent-triggered Augmented Refitting of Gaussian Process Regression for Seasonal Data (EVARS-GPR), a novel online algorithm that is able to handle sudden shifts in the target variable scale of seasonal data. For this purpose, EVARS-GPR com-bines online change point detection with a refitting of the prediction model using data augmentation for samples prior to a change point. Our experiments on sim-ulated data show that EVARS-GPR is applicable for a wide range of output scale changes. EVARS-GPR has on average a 20.8 % lower RMSE on different real-world datasets compared to methods with a similar computational resource con-sumption. Furthermore, we show that our algorithm leads to a six-fold reduction of the averaged runtime in relation to all comparison partners with a periodical refitting strategy. In summary, we present a computationally efficient online fore-casting algorithm for seasonal time series with changes of the target variable scale and demonstrate its functionality on simulated as well as real-world data. All code is publicly available on GitHub: https://github.com/grimmlab/evars-gpr.

Bayesian probability theory is the fundamental framework for dealing with uncertain data, and is at the core of practical systems in machine learning and robotics [23, 11]. A probabilistic model relates unknown variables of interest to observable, known or assumed quantities and most generally takes the form of a graph whose connections encode those relationships. Inference is the process of forming the posterior distribution to determine properties of the unknown variables, given the observations, such as their most probable values or their full marginal distributions. There are various possible algorithms for probabilistic inference, many of which take advantage of specific problem structure for fast performance. Efficient inference on models represented by large, dynamic and highly inter-connected graphs however remains computationally challenging and is already a limiting factor in real embodied systems.

Relevance vector machine (RVM) is a popular sparse Bayesian learning model typically used for prediction. Recently it has been shown that improper priors assumed on multiple penalty parameters in RVM may lead to an improper posterior. Currently in the literature, the sufficient conditions for posterior propriety of RVM do not allow improper priors over the multiple penalty parameters. In this article, we propose a single penalty relevance vector machine (SPRVM) model in which multiple penalty parameters are replaced by a single penalty and we consider a semi Bayesian approach for fitting the SPRVM. The necessary and sufficient conditions for posterior propriety of SPRVM are more liberal than those of RVM and allow for several improper priors over the penalty parameter. Additionally, we also prove the geometric ergodicity of the Gibbs sampler used to analyze the SPRVM model and hence can estimate the asymptotic standard errors associated with the Monte Carlo estimate of the means of the posterior predictive distribution. Such a Monte Carlo standard error cannot be computed in the case of RVM, since the rate of convergence of the Gibbs sampler used to analyze RVM is not known. The predictive performance of RVM and SPRVM is compared by analyzing three real life datasets.