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.

Partition of unity networks (POU-Nets) have been shown capable of realizing algebraic convergence rates for regression and solution of PDEs, but require empirical tuning of training parameters. We enrich POU-Nets with a Gaussian noise model to obtain a probabilistic generalization amenable to gradient-based minimization of a maximum likelihood loss. The resulting architecture provides spatial representations of both noiseless and noisy data as Gaussian mixtures with closed form expressions for variance which provides an estimator of local error. The training process yields remarkably sharp partitions of input space based upon correlation of function values. This classification of training points is amenable to a hierarchical refinement strategy that significantly improves the localization of the regression, allowing for higher-order polynomial approximation to be utilized. The framework scales more favorably to large data sets as compared to Gaussian process regression and allows for spatially varying uncertainty, leveraging the expressive power of deep neural networks while bypassing expensive training associated with other probabilistic deep learning methods. Compared to standard deep neural networks, the framework demonstrates hp-convergence without the use of regularizers to tune the localization of partitions. We provide benchmarks quantifying performance in high/low-dimensions, demonstrating that convergence rates depend only on the latent dimension of data within high-dimensional space. Finally, we introduce a new open-source data set of PDE-based simulations of a semiconductor device and perform unsupervised extraction of a physically interpretable reduced-order basis.

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.

We introduce a framework for uncertainty estimation that both describes and extends many existing methods. We consider typical hyperparameters involved in classical training as random variables and marginalise them out to capture various sources of uncertainty in the parameter space. We investigate which forms and combinations of marginalisation are most useful from a practical point of view on standard benchmarking data sets. Moreover, we discuss how some marginalisations may produce reliable estimates of uncertainty without the need for extensive hyperparameter tuning and/or large-scale ensembling.

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.