Variational Bayesian posterior inference often requires simplifying approximations such as mean-field parametrisation to ensure tractability. However, prior work has associated the variational mean-field approximation for Bayesian neural networks with underfitting in the case of small datasets or large model sizes. In this work, we show that invariances in the likelihood function of over-parametrised models contribute to this phenomenon because these invariances complicate the structure of the posterior by introducing discrete and/or continuous modes which cannot be well approximated by Gaussian mean-field distributions. In particular, we show that the mean-field approximation has an additional gap in the evidence lower bound compared to a purpose-built posterior that takes into account the known invariances. Importantly, this invariance gap is not constant; it vanishes as the approximation reverts to the prior. We proceed by first considering translation invariances in a linear model with a single data point in detail. We show that, while the true posterior can be constructed from a mean-field parametrisation, this is achieved only if the objective function takes into account the invariance gap. Then, we transfer our analysis of the linear model to neural networks. Our analysis provides a framework for future work to explore solutions to the invariance problem.

The acquisition function, a critical component in Bayesian optimization (BO), can often be written as the expectation of a utility function under a surrogate model. However, to ensure that acquisition functions are tractable to optimize, restrictions must be placed on the surrogate model and utility function. To extend BO to a broader class of models and utilities, we propose likelihood-free BO (LFBO), an approach based on likelihood-free inference. LFBO directly models the acquisition function without having to separately perform inference with a probabilistic surrogate model. We show that computing the acquisition function in LFBO can be reduced to optimizing a weighted classification problem, where the weights correspond to the utility being chosen. By choosing the utility function for expected improvement (EI), LFBO outperforms various state-of-the-art black-box optimization methods on several real-world optimization problems. LFBO can also effectively leverage composite structures of the objective function, which further improves its regret by several orders of magnitude.

A rich supply of data and innovative algorithms have made data-driven modeling a popular technique in modern industry. Among various data-driven methods, latent variable models (LVMs) and their counterparts account for a major share and play a vital role in many industrial modeling areas. LVM can be generally divided into statistical learning-based classic LVM and neural networks-based deep LVM (DLVM). We first discuss the definitions, theories and applications of classic LVMs in detail, which serves as both a comprehensive tutorial and a brief application survey on classic LVMs. Then we present a thorough introduction to current mainstream DLVMs with emphasis on their theories and model architectures, soon afterwards provide a detailed survey on industrial applications of DLVMs. The aforementioned two types of LVM have obvious advantages and disadvantages. Specifically, classic LVMs have concise principles and good interpretability, but their model capacity cannot address complicated tasks. Neural networks-based DLVMs have sufficient model capacity to achieve satisfactory performance in complex scenarios, but it comes at sacrifices in model interpretability and efficiency. Aiming at combining the virtues and mitigating the drawbacks of these two types of LVMs, as well as exploring non-neural-network manners to build deep models, we propose a novel concept called lightweight deep LVM (LDLVM). After proposing this new idea, the article first elaborates the motivation and connotation of LDLVM, then provides two novel LDLVMs, along with thorough descriptions on their principles, architectures and merits. Finally, outlooks and opportunities are discussed, including important open questions and possible research directions.

In this thesis, we research learning algorithms for optimal decision making in two different contexts, Reinforcement Learning in Part I and Auction Design in Part II. Reinforcement learning (RL) is an area of machine learning that is concerned with how an agent should act in an environment in order to maximize its cumulative reward over time. In Chapter 2, inspired by statistical physics, we develop a novel approach to Reinforcement Learning (RL) that not only learns optimal policies with enhanced desirable properties but also sheds new light on maximum entropy RL. In Chapter 3, we tackle the generalization problem in RL using a Bayesian perspective. We show that imperfect knowledge of the environments dynamics effectively turn a fully-observed Markov Decision Process (MDP) into a Partially Observed MDP (POMDP) that we call the Epistemic POMDP. Informed by this observation, we develop a new policy learning algorithm LEEP which has improved generalization properties. Designing an incentive compatible, individually rational auction that maximizes revenue is a challenging and intractable problem. Recently, deep learning based approaches have been proposed to learn optimal auctions from data. While successful, this approach suffers from a few limitations, including sample inefficiency, lack of generalization to new auctions, and training difficulties. In Chapter 4, we construct a symmetry preserving neural network architecture, EquivariantNet, suitable for anonymous auctions. EquivariantNet is not only more sample efficient but is also able to learn auction rules that generalize well to other settings. In Chapter 5, we propose a novel formulation of the auction learning problem as a two player game. The resulting learning algorithm, ALGNet, is easier to train, more reliable and better suited for non stationary settings.

We study the problem of episodic reinforcement learning in continuous state-action spaces with unknown rewards and transitions. Specifically, we consider the setting where the rewards and transitions are modeled using parametric bilinear exponential families. We propose an algorithm, BEF-RLSVI, that a) uses penalized maximum likelihood estimators to learn the unknown parameters, b) injects a calibrated Gaussian noise in the parameter of rewards to ensure exploration, and c) leverages linearity of the exponential family with respect to an underlying RKHS to perform tractable planning. We further provide a frequentist regret analysis of BEF-RLSVI that yields an upper bound of $\tilde{\mathcal{O}}(\sqrt{d^3H^3K})$, where $d$ is the dimension of the parameters, $H$ is the episode length, and $K$ is the number of episodes. Our analysis improves the existing bounds for the bilinear exponential family of MDPs by $\sqrt{H}$ and removes the handcrafted clipping deployed in existing \RLSVI-type algorithms. Our regret bound is order-optimal with respect to $H$ and $K$.

We consider a multi-armed bandit problem with $M$ latent contexts, where an agent interacts with the environment for an episode of $H$ time steps. Depending on the length of the episode, the learner may not be able to estimate accurately the latent context. The resulting partial observation of the environment makes the learning task significantly more challenging. Without any additional structural assumptions, existing techniques to tackle partially observed settings imply the decision maker can learn a near-optimal policy with $O(A)^H$ episodes, but do not promise more. In this work, we show that learning with {\em polynomial} samples in $A$ is possible. We achieve this by using techniques from experiment design. Then, through a method-of-moments approach, we design a procedure that provably learns a near-optimal policy with $O(\texttt{poly}(A) + \texttt{poly}(M,H)^{\min(M,H)})$ interactions. In practice, we show that we can formulate the moment-matching via maximum likelihood estimation. In our experiments, this significantly outperforms the worst-case guarantees, as well as existing practical methods.

Driven by several successful applications such as in stochastic gradient descent or in Bayesian computation, control variates have become a major tool for Monte Carlo integration. However, standard methods do not allow the distribution of the particles to evolve during the algorithm, as is the case in sequential simulation methods. Within the standard adaptive importance sampling framework, a simple weighted least squares approach is proposed to improve the procedure with control variates. The procedure takes the form of a quadrature rule with adapted quadrature weights to reflect the information brought in by the control variates. The quadrature points and weights do not depend on the integrand, a computational advantage in case of multiple integrands. Moreover, the target density needs to be known only up to a multiplicative constant. Our main result is a non-asymptotic bound on the probabilistic error of the procedure. The bound proves that for improving the estimate's accuracy, the benefits from adaptive importance sampling and control variates can be combined. The good behavior of the method is illustrated empirically on synthetic examples and real-world data for Bayesian linear regression.

Denoising diffusion probabilistic models (DDPMs) have achieved high quality image generation without adversarial training, yet they require simulating a Markov chain for many steps to produce a sample. To accelerate sampling, we present denoising diffusion implicit models (DDIMs), a more efficient class of iterative implicit probabilistic models with the same training procedure as DDPMs. In DDPMs, the generative process is defined as the reverse of a Markovian diffusion process. We construct a class of non-Markovian diffusion processes that lead to the same training objective, but whose reverse process can be much faster to sample from. We empirically demonstrate that DDIMs can produce high quality samples $10 \times$ to $50 \times$ faster in terms of wall-clock time compared to DDPMs, allow us to trade off computation for sample quality, and can perform semantically meaningful image interpolation directly in the latent space.

Bayesian interpretations of neural processing require that biological mechanisms represent and operate upon probability distributions in accordance with Bayes' theorem. Many have speculated that synaptic failure constitutes a mechanism of variational, i.e., approximate, Bayesian inference in the brain. Whereas models have previously used synaptic failure to sample over uncertainty in model parameters, we demonstrate that by adapting transmission probabilities to learned network weights, synaptic failure can sample not only over model uncertainty, but complete posterior predictive distributions as well. Our results potentially explain the brain's ability to perform probabilistic searches and to approximate complex integrals. These operations are involved in numerous calculations, including likelihood evaluation and state value estimation for complex planning.

Gaussian processes (GPs) produce good probabilistic models of functions, but most GP kernels require $O((n+m)n^2)$ time, where $n$ is the number of data points and $m$ the number of predictive locations. We present a new kernel that allows for Gaussian process regression in $O((n+m)\log(n+m))$ time. Our "binary tree" kernel places all data points on the leaves of a binary tree, with the kernel depending only on the depth of the deepest common ancestor. We can store the resulting kernel matrix in $O(n)$ space in $O(n \log n)$ time, as a sum of sparse rank-one matrices, and approximately invert the kernel matrix in $O(n)$ time. Sparse GP methods also offer linear run time, but they predict less well than higher dimensional kernels. On a classic suite of regression tasks, we compare our kernel against Mat\'ern, sparse, and sparse variational kernels. The binary tree GP assigns the highest likelihood to the test data on a plurality of datasets, usually achieves lower mean squared error than the sparse methods, and often ties or beats the Mat\'ern GP. On large datasets, the binary tree GP is fastest, and much faster than a Mat\'ern GP.