Gaussian processes with derivative information are useful in many settings where derivative information is available, including numerous Bayesian optimization and regression tasks that arise in the natural sciences. Incorporating derivative observations, however, comes with a dominating $O(N^3D^3)$ computational cost when training on $N$ points in $D$ input dimensions. This is intractable for even moderately sized problems. While recent work has addressed this intractability in the low-$D$ setting, the high-$N$, high-$D$ setting is still unexplored and of great value, particularly as machine learning problems increasingly become high dimensional. In this paper, we introduce methods to achieve fully scalable Gaussian process regression with derivatives using variational inference. Analogous to the use of inducing values to sparsify the labels of a training set, we introduce the concept of inducing directional derivatives to sparsify the partial derivative information of a training set. This enables us to construct a variational posterior that incorporates derivative information but whose size depends neither on the full dataset size $N$ nor the full dimensionality $D$. We demonstrate the full scalability of our approach on a variety of tasks, ranging from a high dimensional stellarator fusion regression task to training graph convolutional neural networks on Pubmed using Bayesian optimization. Surprisingly, we find that our approach can improve regression performance even in settings where only label data is available.

Manifold hypothesis states that data points in high-dimensional space actually lie in close vicinity of a manifold of much lower dimension. In many cases this hypothesis was empirically verified and used to enhance unsupervised and semi-supervised learning. Here we present new approach to manifold hypothesis checking and underlying manifold dimension estimation. In order to do it we use two very different methods simultaneously - one geometric, another probabilistic - and check whether they give the same result. Our geometrical method is a modification for sparse data of a well-known box-counting algorithm for Minkowski dimension calculation. The probabilistic method is new. Although it exploits standard nearest neighborhood distance, it is different from methods which were previously used in such situations. This method is robust, fast and includes special preliminary data transformation. Experiments on real datasets show that the suggested approach based on two methods combination is powerful and effective.

The belief function in Dempster Shafer evidence theory can express more information than the traditional Bayesian distribution. It is widely used in approximate reasoning, decision-making and information fusion. However, its power exponential explosion characteristics leads to the extremely high computational complexity when handling large amounts of elements in classic computers. In order to solve the problem, we encode the basic belief assignment (BBA) into quantum states, which makes each qubit correspond to control an element. Besides the high efficiency, this quantum expression is very conducive to measure the similarity between two BBAs, and the measuring quantum algorithm we come up with has exponential acceleration theoretically compared to the corresponding classical algorithm. In addition, we simulate our quantum version of BBA on Qiskit platform, which ensures the rationality of our algorithm experimentally. We believe our results will shed some light on utilizing the characteristic of quantum computation to handle belief function more conveniently.

Agent Based Modelling (ABM) is a computational framework for simulating the behaviours and interactions of autonomous agents. As Agent Based Models are usually representative of complex systems, obtaining a likelihood function of the model parameters is nearly always intractable. There is a necessity to conduct inference in a likelihood free context in order to understand the model output. Approximate Bayesian Computation is a suitable approach for this inference. It can be applied to an Agent Based Model to both validate the simulation and infer a set of parameters to describe the model. Recent research in ABC has yielded increasingly efficient algorithms for calculating the approximate likelihood. These are investigated and compared using a pedestrian model in the Hamilton CBD.

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.

Earlier studies have shown that classification accuracies of Bayesian networks (BNs) obtained by maximizing the conditional log likelihood (CLL) of a class variable, given the feature variables, were higher than those obtained by maximizing the marginal likelihood (ML). However, differences between the performances of the two scores in the earlier studies may be attributed to the fact that they used approximate learning algorithms, not exact ones. This paper compares the classification accuracies of BNs with approximate learning using CLL to those with exact learning using ML. The results demonstrate that the classification accuracies of BNs obtained by maximizing the ML are higher than those obtained by maximizing the CLL for large data. However, the results also demonstrate that the classification accuracies of exact learning BNs using the ML are much worse than those of other methods when the sample size is small and the class variable has numerous parents. To resolve the problem, we propose an exact learning augmented naive Bayes classifier (ANB), which ensures a class variable with no parents. The proposed method is guaranteed to asymptotically estimate the identical class posterior to that of the exactly learned BN. Comparison experiments demonstrated the superior performance of the proposed method.

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.

General Value Function (GVF) is a powerful tool to represent both the {\em predictive} and {\em retrospective} knowledge in reinforcement learning (RL). In practice, often multiple interrelated GVFs need to be evaluated jointly with pre-collected off-policy samples. In the literature, the gradient temporal difference (GTD) learning method has been adopted to evaluate GVFs in the off-policy setting, but such an approach may suffer from a large estimation error even if the function approximation class is sufficiently expressive. Moreover, none of the previous work have formally established the convergence guarantee to the ground truth GVFs under the function approximation settings. In this paper, we address both issues through the lens of a class of GVFs with causal filtering, which cover a wide range of RL applications such as reward variance, value gradient, cost in anomaly detection, stationary distribution gradient, etc. We propose a new algorithm called GenTD for off-policy GVFs evaluation and show that GenTD learns multiple interrelated multi-dimensional GVFs as efficiently as a single canonical scalar value function. We further show that unlike GTD, the learned GVFs by GenTD are guaranteed to converge to the ground truth GVFs as long as the function approximation power is sufficiently large. To our best knowledge, GenTD is the first off-policy GVF evaluation algorithm that has global optimality guarantee.

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.