We investigate a clustering problem with data from a mixture of Gaussians that share a common but unknown, and potentially ill-conditioned, covariance matrix. We start by considering Gaussian mixtures with two equally-sized components and derive a Max-Cut integer program based on maximum likelihood estimation. We prove its solutions achieve the optimal misclassification rate when the number of samples grows linearly in the dimension, up to a logarithmic factor. However, solving the Max-cut problem appears to be computationally intractable. To overcome this, we develop an efficient spectral algorithm that attains the optimal rate but requires a quadratic sample size. Although this sample complexity is worse than that of the Max-cut problem, we conjecture that no polynomial-time method can perform better. Furthermore, we gather numerical and theoretical evidence that supports the existence of a statistical-computational gap. Finally, we generalize the Max-Cut program to a $k$-means program that handles multi-component mixtures with possibly unequal weights. It enjoys similar optimality guarantees for mixtures of distributions that satisfy a transportation-cost inequality, encompassing Gaussian and strongly log-concave distributions.

This PhD thesis contains several contributions to the field of statistical causal modeling. Statistical causal models are statistical models embedded with causal assumptions that allow for the inference and reasoning about the behavior of stochastic systems affected by external manipulation (interventions). This thesis contributes to the research areas concerning the estimation of causal effects, causal structure learning, and distributionally robust (out-of-distribution generalizing) prediction methods. We present novel and consistent linear and non-linear causal effects estimators in instrumental variable settings that employ data-dependent mean squared prediction error regularization. Our proposed estimators show, in certain settings, mean squared error improvements compared to both canonical and state-of-the-art estimators. We show that recent research on distributionally robust prediction methods has connections to well-studied estimators from econometrics. This connection leads us to prove that general K-class estimators possess distributional robustness properties. We, furthermore, propose a general framework for distributional robustness with respect to intervention-induced distributions. In this framework, we derive sufficient conditions for the identifiability of distributionally robust prediction methods and present impossibility results that show the necessity of several of these conditions. We present a new structure learning method applicable in additive noise models with directed trees as causal graphs. We prove consistency in a vanishing identifiability setup and provide a method for testing substructure hypotheses with asymptotic family-wise error control that remains valid post-selection. Finally, we present heuristic ideas for learning summary graphs of nonlinear time-series models.

We are interested in the challenging problem of modelling densities on Riemannian manifolds with a known symmetry group using normalising flows. This has many potential applications in physical sciences such as molecular dynamics and quantum simulations. In this work we combine ideas from implicit neural layers and optimal transport theory to propose a generalisation of existing work on exponential map flows, Implicit Riemannian Concave Potential Maps, IRCPMs. IRCPMs have some nice properties such as simplicity of incorporating symmetries and are less expensive than ODE-flows. We provide an initial theoretical analysis of its properties and layout sufficient conditions for stable optimisation. Finally, we illustrate the properties of IRCPMs with density estimation experiments on tori and spheres.

Besides the Laplace distribution and the Gaussian distribution, there are many more probability distributions which is not well-understood in terms of privacy-preserving property of a random draw -- one of which is the Dirichlet distribution. In this work, we study the inherent privacy of releasing a single draw from a Dirichlet posterior distribution. As a complement to the previous study that provides general theories on the differential privacy of posterior sampling from exponential families, this study focuses specifically on the Dirichlet posterior sampling and its privacy guarantees. With the notion of truncated concentrated differential privacy (tCDP), we are able to derive a simple privacy guarantee of the Dirichlet posterior sampling, which effectively allows us to analyze its utility in various settings. Specifically, we prove accuracy guarantees of private Multinomial-Dirichlet sampling, which is prevalent in Bayesian tasks, and private release of a normalized histogram. In addition, with our results, it is possible to make Bayesian reinforcement learning differentially private by modifying the Dirichlet sampling for state transition probabilities.

End-to-end learners for autonomous driving are deep neural networks that predict the instantaneous steering angle directly from images of the ahead-lying street. These learners must provide reliable uncertainty estimates for their predictions in order to meet safety requirements and initiate a switch to manual control in areas of high uncertainty. Yet end-to-end learners typically only deliver point predictions, since distributional predictions are associated with large increases in training time or additional computational resources during prediction. To address this shortcoming we investigate efficient and scalable approximate inference for the implicit copula neural linear model of Klein, Nott and Smith (2021) in order to quantify uncertainty for the predictions of end-to-end learners. The result are densities for the steering angle that are marginally calibrated, i.e.~the average of the estimated densities equals the empirical distribution of steering angles. To ensure the scalability to large $n$ regimes, we develop efficient estimation based on variational inference as a fast alternative to computationally intensive, exact inference via Hamiltonian Monte Carlo. We demonstrate the accuracy and speed of the variational approach in comparison to Hamiltonian Monte Carlo on two end-to-end learners trained for highway driving using the comma2k19 data set. The implicit copula neural linear model delivers accurate calibration, high-quality prediction intervals and allows to identify overconfident learners. Our approach also contributes to the explainability of black-box end-to-end learners, since predictive densities can be used to understand which steering actions the end-to-end learner sees as valid.

We propose nonparametric Bayesian estimators for causal inference exploiting Regression Discontinuity/Kink (RD/RK) under sharp and fuzzy designs. Our estimators are based on Gaussian Process (GP) regression and classification. The GP methods are powerful probabilistic modeling approaches that are advantageous in terms of derivative estimation and uncertainty qualification, facilitating RK estimation and inference of RD/RK models. These estimators are extended to hierarchical GP models with an intermediate Bayesian neural network layer and can be characterized as hybrid deep learning models. Monte Carlo simulations show that our estimators perform similarly and often better than competing estimators in terms of precision, coverage and interval length. The hierarchical GP models improve upon one-layer GP models substantially. An empirical application of the proposed estimators is provided.

Following the growing success of generative neural networks in LHC simulations, the crucial question is how to control the networks and assign uncertainties to their event output. We show how Bayesian normalizing flows or invertible networks capture uncertainties from the training and turn them into an uncertainty on the event weight. Fundamentally, the interplay between density and uncertainty estimates indicates that these networks learn functions in analogy to parameter fits rather than binned event counts.

Supervised Causal Learning (SCL) aims to learn causal relations from observational data by accessing previously seen datasets associated with ground truth causal relations. This paper presents a first attempt at addressing a fundamental question: What are the benefits from supervision and how does it benefit? Starting from seeing that SCL is not better than random guessing if the learning target is non-identifiable a priori, we propose a two-phase paradigm for SCL by explicitly considering structure identifiability. Following this paradigm, we tackle the problem of SCL on discrete data and propose ML4C. The core of ML4C is a binary classifier with a novel learning target: it classifies whether an Unshielded Triple (UT) is a v-structure or not. Starting from an input dataset with the corresponding skeleton provided, ML4C orients each UT once it is classified as a v-structure. These v-structures are together used to construct the final output. To address the fundamental question of SCL, we propose a principled method for ML4C featurization: we exploit the vicinity of a given UT (i.e., the neighbors of UT in skeleton), and derive features by considering the conditional dependencies and structural entanglement within the vicinity. We further prove that ML4C is asymptotically perfect. Last but foremost, thorough experiments conducted on benchmark datasets demonstrate that ML4C remarkably outperforms other state-of-the-art algorithms in terms of accuracy, robustness, tolerance and transferability. In summary, ML4C shows promising results on validating the effectiveness of supervision for causal learning.

Variational Bayes (VB) applied to latent Dirichlet allocation (LDA) has become the most popular algorithm for aspect modeling. While sufficiently successful in text topic extraction from large corpora, VB is less successful in identifying aspects in the presence of limited data. We present a novel variational message passing algorithm as applied to Latent Dirichlet Allocation (LDA) and compare it with the gold standard VB and collapsed Gibbs sampling. In situations where marginalisation leads to non-conjugate messages, we use ideas from sampling to derive approximate update equations. In cases where conjugacy holds, Loopy Belief update (LBU) (also known as Lauritzen-Spiegelhalter) is used. Our algorithm, ALBU (approximate LBU), has strong similarities with Variational Message Passing (VMP) (which is the message passing variant of VB). To compare the performance of the algorithms in the presence of limited data, we use data sets consisting of tweets and news groups. Additionally, to perform more fine grained evaluations and comparisons, we use simulations that enable comparisons with the ground truth via Kullback-Leibler divergence (KLD). Using coherence measures for the text corpora and KLD with the simulations we show that ALBU learns latent distributions more accurately than does VB, especially for smaller data sets.

The efficiency of Hamiltonian Monte Carlo (HMC) can suffer when sampling a distribution with a wide range of length scales, because the small step sizes needed for stability in high-curvature regions are inefficient elsewhere. To address this we present a delayed rejection variant: if an initial HMC trajectory is rejected, we make one or more subsequent proposals each using a step size geometrically smaller than the last. We extend the standard delayed rejection framework by allowing the probability of a retry to depend on the probability of accepting the previous proposal. We test the scheme in several sampling tasks, including multiscale model distributions such as Neal's funnel, and statistical applications. Delayed rejection enables up to five-fold performance gains over optimally-tuned HMC, as measured by effective sample size per gradient evaluation. Even for simpler distributions, delayed rejection provides increased robustness to step size misspecification. Along the way, we provide an accessible but rigorous review of detailed balance for HMC. Keywords: delayed rejection, Hamiltonian Monte Carlo, detailed balance, multiscale.