Partial differential equations (PDEs) are widely used for description of physical and engineering phenomena. Some key parameters involved in PDEs, which represents certain physical properties with important scientific interpretations, are difficult or even impossible to be measured directly. Estimation of these parameters from noisy and sparse experimental data of related physical quantities is an important task. Many methods for PDE parameter inference involve a large number of evaluations of numerical solution of PDE through algorithms such as finite element method, which can be time-consuming especially for nonlinear PDEs. In this paper, we propose a novel method for estimating unknown parameters in PDEs, called PDE-Informed Gaussian Process Inference (PIGPI). Through modeling the PDE solution as a Gaussian process (GP), we derive the manifold constraints induced by the (linear) PDE structure such that under the constraints, the GP satisfies the PDE. For nonlinear PDEs, we propose an augmentation method that transfers the nonlinear PDE into an equivalent PDE system linear in all derivatives that our PIGPI can handle. PIGPI can be applied to multi-dimensional PDE systems and PDE systems with unobserved components. The method completely bypasses the numerical solver for PDE, thus achieving drastic savings in computation time, especially for nonlinear PDEs. Moreover, the PIGPI method can give the uncertainty quantification for both the unknown parameters and the PDE solution. The proposed method is demonstrated by several application examples from different areas.

Gaussian process regression in its most simplified form assumes normal homoscedastic noise and utilizes analytically tractable mean and covariance functions of predictive posterior distribution using Gaussian conditioning. Its hyperparameters are estimated by maximizing the evidence, commonly known as type II maximum likelihood estimation. Unfortunately, Bayesian inference based on Gaussian likelihood is not robust to outliers, which are often present in the observational training data sets. To overcome this problem, we propose a robust process model in the Gaussian process framework with the likelihood of observed data expressed as the Huber probability distribution. The proposed model employs weights based on projection statistics to scale residuals and bound the influence of vertical outliers and bad leverage points on the latent functions estimates while exhibiting a high statistical efficiency at the Gaussian and thick tailed noise distributions. The proposed method is demonstrated by two real world problems and two numerical examples using datasets with additive errors following thick tailed distributions such as Students t, Laplace, and Cauchy distribution.

Many types of data from fields including natural language processing, computer vision, and bioinformatics, are well represented by discrete, compositional structures such as trees, sequences, or matchings. Latent structure models are a powerful tool for learning to extract such representations, offering a way to incorporate structural bias, discover insight about the data, and interpret decisions. However, effective training is challenging, as neural networks are typically designed for continuous computation. This text explores three broad strategies for learning with discrete latent structure: continuous relaxation, surrogate gradients, and probabilistic estimation. Our presentation relies on consistent notations for a wide range of models. As such, we reveal many new connections between latent structure learning strategies, showing how most consist of the same small set of fundamental building blocks, but use them differently, leading to substantially different applicability and properties.

In this work, we address the problem of long-distance navigation for battery electric vehicles (BEVs), where one or more charging sessions are required to reach the intended destination. We consider the availability and performance of the charging stations to be unknown and stochastic, and develop a combinatorial semi-bandit framework for exploring the road network to learn the parameters of the queue time and charging power distributions. Within this framework, we first outline a pre-processing for the road network graph to handle the constrained combinatorial optimization problem in an efficient way. Then, for the pre-processed graph, we use a Bayesian approach to model the stochastic edge weights, utilizing conjugate priors for the one-parameter exponential and two-parameter gamma distributions, the latter of which is novel to multi-armed bandit literature. Finally, we apply combinatorial versions of Thompson Sampling, BayesUCB and Epsilon-greedy to the problem. We demonstrate the performance of our framework on long-distance navigation problem instances in country-sized road networks, with simulation experiments in Norway, Sweden and Finland.

Density operators representing ensembles of pure states of sample wave functions are used in place probability densities. We show that such representation allows to formulate the statistical Bayesian learning problem in different coordinate systems on the sample space. We further show that such representation allows to learn projections of density operators using a kernel trick. In particular, the study highlights that decomposing wave functions rather than probability densities, as it is done in kernel embedding, allows to preserve the nature of probability operators. Results are illustrated with a simple example using discrete orthogonal wavelet transform of density operators.

Mesoscale structures are an integral part of the abstraction and analysis of complex systems. They reveal a node's function in the network, and facilitate our understanding of the network dynamics. For example, they can represent communities in social or citation networks, roles in corporate interactions, or core-periphery structures in transportation networks. We usually detect mesoscale structures under the assumption of independence of interactions. Still, in many cases, the interactions invalidate this assumption by occurring in a specific order. Such patterns emerge in pathway data; to capture them, we have to model the dependencies between interactions using higher-order network models. However, the detection of mesoscale structures in higher-order networks is still under-researched. In this work, we derive a Bayesian approach that simultaneously models the optimal partitioning of nodes in groups and the optimal higher-order network dynamics between the groups. In synthetic data we demonstrate that our method can recover both standard proximity-based communities and role-based groupings of nodes. In synthetic and real world data we show that it can compete with baseline techniques, while additionally providing interpretable abstractions of network dynamics.

This thesis focuses on data that has complex spatio-temporal structure and on probabilistic graphical models that learn the structure in an interpretable and scalable manner. We target two research areas of interest: Gaussian graphical models for tensor-variate data and summarization of complex time-varying texts using topic models. This work advances the state-of-the-art in several directions. First, it introduces a new class of tensor-variate Gaussian graphical models via the Sylvester tensor equation. Second, it develops an optimization technique based on a fast-converging proximal alternating linearized minimization method, which scales tensor-variate Gaussian graphical model estimations to modern big-data settings. Third, it connects Kronecker-structured (inverse) covariance models with spatio-temporal partial differential equations (PDEs) and introduces a new framework for ensemble Kalman filtering that is capable of tracking chaotic physical systems. Fourth, it proposes a modular and interpretable framework for unsupervised and weakly-supervised probabilistic topic modeling of time-varying data that combines generative statistical models with computational geometric methods. Throughout, practical applications of the methodology are considered using real datasets. This includes brain-connectivity analysis using EEG data, space weather forecasting using solar imaging data, longitudinal analysis of public opinions using Twitter data, and mining of mental health related issues using TalkLife data. We show in each case that the graphical modeling framework introduced here leads to improved interpretability, accuracy, and scalability.

The problem of jointly analysing functional connectomics and behavioral data is extremely challenging owing to the complex interactions between the two domains. In addition, clinical rs-fMRI studies often have to contend with limited samples, especially in the case of rare disorders. This data-starved regimen can severely restrict the reliability of classical machine learning or deep learning designed to predict behavior from connectivity data. In this work, we approach this problem from the lens of representation learning and bayesian modeling. To model the distributional characteristics of the domains, we first examine the ability of approaches such as Bayesian Linear Regression, Stochastic Search Variable Selection after performing a classical covariance decomposition. Finally, we present a fully bayesian formulation for joint representation learning and prediction.

The goal of sequential event prediction is to estimate the next event based on a sequence of historical events, with applications to sequential recommendation, user behavior analysis and clinical treatment. In practice, the next-event prediction models are trained with sequential data collected at one time and need to generalize to newly arrived sequences in remote future, which requires models to handle temporal distribution shift from training to testing. In this paper, we first take a data-generating perspective to reveal a negative result that existing approaches with maximum likelihood estimation would fail for distribution shift due to the latent context confounder, i.e., the common cause for the historical events and the next event. Then we devise a new learning objective based on backdoor adjustment and further harness variational inference to make it tractable for sequence learning problems. On top of that, we propose a framework with hierarchical branching structures for learning context-specific representations. Comprehensive experiments on diverse tasks (e.g., sequential recommendation) demonstrate the effectiveness, applicability and scalability of our method with various off-the-shelf models as backbones.

Recent advances in coreset methods have shown that a selection of representative datapoints can replace massive volumes of data for Bayesian inference, preserving the relevant statistical information and significantly accelerating subsequent downstream tasks. Existing variational coreset constructions rely on either selecting subsets of the observed datapoints, or jointly performing approximate inference and optimizing pseudodata in the observed space akin to inducing points methods in Gaussian Processes. So far, both approaches are limited by complexities in evaluating their objectives for general purpose models, and require generating samples from a typically intractable posterior over the coreset throughout inference and testing. In this work, we present a black-box variational inference framework for coresets that overcomes these constraints and enables principled application of variational coresets to intractable models, such as Bayesian neural networks. We apply our techniques to supervised learning problems, and compare them with existing approaches in the literature for data summarization and inference.