Current data-driven traffic prediction models are usually trained with large datasets, e.g. several months of speeds and flows. Such models provide very good fit for ordinary road conditions, but often fail just when they are most needed: when traffic suffers a sudden and significant disruption, such as a road incident. In this work, we describe QTIP: a simulation-based framework for quasi-instantaneous adaptation of prediction models upon traffic disruption. In a nutshell, QTIP performs real-time simulations of the affected road for multiple scenarios, analyzes the results, and suggests a change to an ordinary prediction model accordingly. QTIP constructs the simulated scenarios per properties of the incident, as conveyed by immediate distress signals from affected vehicles. Such real-time signals are provided by In-Vehicle Monitor Systems, which are becoming increasingly prevalent world-wide. We experiment QTIP in a case study of a Danish motorway, and the results show that QTIP can improve traffic prediction in the first critical minutes of road incidents.

We investigate spatio-temporal event analysis using point processes. Inferring the dynamics of event sequences spatiotemporally has many practical applications including crime prediction, social media analysis, and traffic forecasting. In particular, we focus on spatio-temporal Hawkes processes that are commonly used due to their capability to capture excitations between event occurrences. We introduce a novel inference framework based on randomized transformations and gradient descent to learn the process. We replace the spatial kernel calculations by randomized Fourier feature-based transformations. The introduced randomization by this representation provides flexibility while modeling the spatial excitation between events. Moreover, the system described by the process is expressed within closed-form in terms of scalable matrix operations. During the optimization, we use maximum likelihood estimation approach and gradient descent while properly handling positivity and orthonormality constraints. The experiment results show the improvements achieved by the introduced method in terms of fitting capability in synthetic and real datasets with respect to the conventional inference methods in the spatio-temporal Hawkes process literature. We also analyze the triggering interactions between event types and how their dynamics change in space and time through the interpretation of learned parameters.

Bayesian Inference and Information Bottleneck are the two most popular objectives for neural networks, but they can be optimised only via a variational lower bound: the Variational Information Bottleneck (VIB). In this manuscript we show that the two objectives are actually equivalent to the InfoMax: maximise the information between the data and the labels. The InfoMax representation of the two objectives is not relevant only per se, since it helps to understand the role of the network capacity, but also because it allows us to derive a variational objective, the Variational InfoMax (VIM), that maximises them directly without resorting to any lower bound. The theoretical improvement of VIM over VIB is highlighted by the computational experiments, where the model trained by VIM improves the VIB model in three different tasks: accuracy, robustness to noise and representation quality.

Adversarial Machine Learning (AML) is emerging as a major field aimed at the protection of automated ML systems against security threats. The majority of work in this area has built upon a game-theoretic framework by modelling a conflict between an attacker and a defender. After reviewing game-theoretic approaches to AML, we discuss the benefits that a Bayesian Adversarial Risk Analysis perspective brings when defending ML based systems. A research agenda is included.

Approximate inference in probability models is a fundamental task in machine learning. Approximate inference provides powerful tools to Bayesian reasoning, decision making, and Bayesian deep learning. The main goal is to estimate the expectation of interested functions w.r.t. a target distribution. When it comes to high dimensional probability models and large datasets, efficient approximate inference becomes critically important. In this thesis, we propose a new framework for approximate inference, which combines the advantages of these three frameworks and overcomes their limitations. Our proposed four algorithms are motivated by the recent computational progress of Stein's method. Our proposed algorithms are applied to continuous and discrete distributions under the setting when the gradient information of the target distribution is available or unavailable. Theoretical analysis is provided to prove the convergence of our proposed algorithms. Our adaptive IS algorithm iteratively improves the importance proposal by functionally decreasing the KL divergence between the updated proposal and the target. When the gradient of the target is unavailable, our proposed sampling algorithm leverages the gradient of a surrogate model and corrects induced bias with importance weights, which significantly outperforms other gradient-free sampling algorithms. In addition, our theoretical results enable us to perform the goodness-of-fit test on discrete distributions. At the end of the thesis, we propose an importance-weighted method to efficiently aggregate local models in distributed learning with one-shot communication. Results on simulated and real datasets indicate the statistical efficiency and wide applicability of our algorithm.

The identification of synthetic routes that end with a desired product has been an inherently time-consuming process that is largely dependent on expert knowledge regarding a limited fraction of the entire reaction space. At present, emerging machine-learning technologies are overturning the process of retrosynthetic planning. The objective of this study is to discover synthetic routes backwardly from a given desired molecule to commercially available compounds. The problem is reduced to a combinatorial optimization task with the solution space subject to the combinatorial complexity of all possible pairs of purchasable reactants. We address this issue within the framework of Bayesian inference and computation. The workflow consists of two steps: a deep neural network is trained that forwardly predicts a product of the given reactants with a high level of accuracy, following which this forward model is inverted into the backward one via Bayes' law of conditional probability. Using the backward model, a diverse set of highly probable reaction sequences ending with a given synthetic target is exhaustively explored using a Monte Carlo search algorithm. The Bayesian retrosynthesis algorithm could successfully rediscover 80.3% and 50.0% of known synthetic routes of single-step and two-step reactions within top-10 accuracy, respectively, thereby outperforming state-of-the-art algorithms in terms of the overall accuracy. Remarkably, the Monte Carlo method, which was specifically designed for the presence of diverse multiple routes, often revealed a ranked list of hundreds of reaction routes to the same synthetic target. We investigated the potential applicability of such diverse candidates based on expert knowledge from synthetic organic chemistry.

Variational inference techniques based on inducing variables provide an elegant framework for scalable posterior estimation in Gaussian process (GP) models. Most previous works treat the locations of the inducing variables, i.e. the inducing inputs, as variational hyperparameters, and these are then optimized together with GP covariance hyper-parameters. While some approaches point to the benefits of a Bayesian treatment of GP hyper-parameters, this has been largely overlooked for the inducing inputs. In this work, we show that treating both inducing locations and GP hyper-parameters in a Bayesian way, by inferring their full posterior, further significantly improves performance. Based on stochastic gradient Hamiltonian Monte Carlo, we develop a fully Bayesian approach to scalable GP and deep GP models, and demonstrate its competitive performance through an extensive experimental campaign across several regression and classification problems.

As machine learning algorithms are increasingly deployed for high-impact automated decision making, ethical and increasingly also legal standards demand that they treat all individuals fairly, without discrimination based on their age, gender, race or other sensitive traits. In recent years much progress has been made on ensuring fairness and reducing bias in standard machine learning settings. Yet, for network embedding, with applications in vulnerable domains ranging from social network analysis to recommender systems, current options remain limited both in number and performance. We thus propose DeBayes: a conceptually elegant Bayesian method that is capable of learning debiased embeddings by using a biased prior. Our experiments show that these representations can then be used to perform link prediction that is significantly more fair in terms of popular metrics such as demographic parity and equalized opportunity.

A decentralized Poisson multi-Bernoulli filter is proposed to track multiple vehicles using multiple high-resolution sensors. Independent filters estimate the vehicles' presence, state, and shape using a Gaussian process extent model; a decentralized filter is realized through fusion of the filters posterior densities. An efficient implementation is achieved by parametric state representation, utilization of single hypothesis tracks, and fusion of vehicle information based on a fusion mapping. Numerical results demonstrate the performance.

Probability models have been proposed in the literature to account for "intelligent" behavior in many contexts. In this paper, probability propagation is applied to model agent's motion in potentially complex scenarios that include goals and obstacles. The backward flow provides precious background information to the agent's behavior, viz., inferences coming from the future determine the agent's actions. Probability tensors are layered in time in both directions in a manner similar to convolutional neural networks. The discussion is carried out with reference to a set of simulated grids where, despite the apparent task complexity, a solution, if feasible, is always found. The original model proposed by Attias has been extended to include non-absorbing obstacles, multiple goals and multiple agents. The emerging behaviors are very realistic and demonstrate great potentials of the application of this framework to real environments.