Bayesian optimisation for real-world problems is often performed interactively with human experts, and integrating their domain knowledge is key to accelerate the optimisation process. We consider a setup where experts provide advice on the next query point through binary accept/reject recommendations (labels). Experts' labels are often costly, requiring efficient use of their efforts, and can at the same time be unreliable, requiring careful adjustment of the degree to which any expert is trusted. We introduce the first principled approach that provides two key guarantees. (1) Handover guarantee: similar to a no-regret property, we establish a sublinear bound on the cumulative number of experts' binary labels. Initially, multiple labels per query are needed, but the number of expert labels required asymptotically converges to zero, saving both expert effort and computation time. (2) No-harm guarantee with data-driven trust level adjustment: our adaptive trust level ensures that the convergence rate will not be worse than the one without using advice, even if the advice from experts is adversarial. Unlike existing methods that employ a user-defined function that hand-tunes the trust level adjustment, our approach enables data-driven adjustments. Real-world applications empirically demonstrate that our method not only outperforms existing baselines, but also maintains robustness despite varying labelling accuracy, in tasks of battery design with human experts.

Reliable estimation of predictive uncertainty is crucial for machine learning applications, particularly in high-stakes scenarios where hedging against risks is essential. Despite its significance, a consensus on the correct measurement of predictive uncertainty remains elusive. In this work, we return to first principles to develop a fundamental framework of information-theoretic predictive uncertainty measures. Our proposed framework categorizes predictive uncertainty measures according to two factors: (I) The predicting model (II) The approximation of the true predictive distribution. Examining all possible combinations of these two factors, we derive a set of predictive uncertainty measures that includes both known and newly introduced ones. We empirically evaluate these measures in typical uncertainty estimation settings, such as misclassification detection, selective prediction, and out-of-distribution detection. The results show that no single measure is universal, but the effectiveness depends on the specific setting. Thus, our work provides clarity about the suitability of predictive uncertainty measures by clarifying their implicit assumptions and relationships.

Nonlinear time series models with exogenous regressors are essential in econometrics, queuing theory, and machine learning, though their statistical analysis remains incomplete. Key results, such as the law of large numbers and the functional central limit theorem, are known for weakly dependent variables. We demonstrate the transfer of mixing properties from the exogenous regressor to the response via coupling arguments. Additionally, we study Markov chains in random environments with drift and minorization conditions, even under non-stationary environments with favorable mixing properties, and apply this framework to single-server queuing models.

We study the mixing time of two popular discrete time Markov chains in continuous space, the unadjusted Langevin algorithm and the proximal sampler, which are discretizations of the Langevin dynamics. We extend mixing time analyses for these Markov chains to hold in $\Phi$-divergence. We show that any $\Phi$-divergence arising from a twice-differentiable strictly convex function $\Phi$ converges to $0$ exponentially fast along these Markov chains, under the assumption that their stationary distributions satisfies the corresponding $\Phi$-Sobolev inequality. Our rates of convergence are tight and include as special cases popular mixing time regimes, namely the mixing in chi-squared divergence under a Poincar\'e inequality, and the mixing in relative entropy under a log-Sobolev inequality. Our results follow by bounding the contraction coefficients arising in the appropriate strong data processing inequalities.

The aim of the notes is to demonstrate the potential for ideas in machine learning to impact on the fields of inverse problems and data assimilation. The perspective is one that is primarily aimed at researchers from inverse problems and/or data assimilation who wish to see a mathematical presentation of machine learning as it pertains to their fields. As a by-product of the presentation we present a succinct mathematical treatment of various topics in machine learning. The material on machine learning, along with some other related topics, is summarized in Part III, Appendix. Part I of the notes is concerned with inverse problems, employing material from Part III; Part II of the notes is concerned with data assimilation, employing material from Parts I and III.

The logit transform is arguably the most widely-employed link function beyond linear settings. This transformation routinely appears in regression models for binary data and provides, either explicitly or implicitly, a core building-block within state-of-the-art methodologies for both classification and regression. Its widespread use, combined with the lack of analytical solutions for the optimization of general losses involving the logit transform, still motivates active research in computational statistics. Among the directions explored, a central one has focused on the design of tangent lower bounds for logistic log-likelihoods that can be tractably optimized, while providing a tight approximation of these log-likelihoods. Although progress along these lines has led to the development of effective minorize-maximize (MM) algorithms for point estimation and coordinate ascent variational inference schemes for approximate Bayesian inference under several logit models, the overarching focus in the literature has been on tangent quadratic minorizers. In fact, it is still unclear whether tangent lower bounds sharper than quadratic ones can be derived without undermining the tractability of the resulting minorizer. This article addresses such a challenging question through the design and study of a novel piece-wise quadratic lower bound that uniformly improves any tangent quadratic minorizer, including the sharpest ones, while admitting a direct interpretation in terms of the classical generalized lasso problem. As illustrated in a ridge logistic regression, this unique connection facilitates more effective implementations than those provided by available piece-wise bounds, while improving the convergence speed of quadratic ones.

The vector quantization is a widely used method to map continuous representation to discrete space and has important application in tokenization for generative mode, bottlenecking information and many other tasks in machine learning. Vector Quantized Variational Autoencoder (VQ-VAE) is a type of variational autoencoder using discrete embedding as latent. We generalize the technique further, enriching the probabilistic framework with a Gaussian mixture as the underlying generative model. This framework leverages a codebook of latent means and adaptive variances to capture complex data distributions. This principled framework avoids various heuristics and strong assumptions that are needed with the VQ-VAE to address training instability and to improve codebook utilization. This approach integrates the benefits of both discrete and continuous representations within a variational Bayesian framework. Furthermore, by introducing the \textit{Aggregated Categorical Posterior Evidence Lower Bound} (ALBO), we offer a principled alternative optimization objective that aligns variational distributions with the generative model. Our experiments demonstrate that GM-VQ improves codebook utilization and reduces information loss without relying on handcrafted heuristics.

We study a class of structured Markov Decision Processes (MDPs) known as Exo-MDPs. They are characterized by a partition of the state space into two components: the exogenous states evolve stochastically in a manner not affected by the agent's actions, whereas the endogenous states can be affected by actions, and evolve according to deterministic dynamics involving both the endogenous and exogenous states. Exo-MDPs provide a natural model for various applications, including inventory control, portfolio management, power systems, and ride-sharing, among others. While seemingly restrictive on the surface, our first result establishes that any discrete MDP can be represented as an Exo-MDP. The underlying argument reveals how transition and reward dynamics can be written as linear functions of the exogenous state distribution, showing how Exo-MDPs are instances of linear mixture MDPs, thereby showing a representational equivalence between discrete MDPs, Exo-MDPs, and linear mixture MDPs. The connection between Exo-MDPs and linear mixture MDPs leads to algorithms that are near sample-optimal, with regret guarantees scaling with the (effective) size of the exogenous state space $d$, independent of the sizes of the endogenous state and action spaces, even when the exogenous state is {\em unobserved}. When the exogenous state is unobserved, we establish a regret upper bound of $O(H^{3/2}d\sqrt{K})$ with $K$ trajectories of horizon $H$ and unobserved exogenous state of dimension $d$. We also establish a matching regret lower bound of $\Omega(H^{3/2}d\sqrt{K})$ for non-stationary Exo-MDPs and a lower bound of $\Omega(Hd\sqrt{K})$ for stationary Exo-MDPs. We complement our theoretical findings with an experimental study on inventory control problems.

In this work, we have developed a variational Bayesian inference theory of elasticity, which is accomplished by using a mixed Variational Bayesian inference Finite Element Method (VBI-FEM) that can be used to solve the inverse deformation problems of continua. In the proposed variational Bayesian inference theory of continuum mechanics, the elastic strain energy is used as a prior in a Bayesian inference network, which can intelligently recover the detailed continuum deformation mappings with only given the information on the deformed and undeformed continuum body shapes without knowing the interior deformation and the precise actual boundary conditions, both traction as well as displacement boundary conditions, and the actual material constitutive relation. Moreover, we have implemented the related finite element formulation in a computational probabilistic mechanics framework. To numerically solve mixed variational problem, we developed an operator splitting or staggered algorithm that consists of the finite element (FE) step and the Bayesian learning (BL) step as an analogue of the well-known the Expectation-Maximization (EM) algorithm. By solving the mixed probabilistic Galerkin variational problem, we demonstrated that the proposed method is able to inversely predict continuum deformation mappings with strong discontinuity or fracture without knowing the external load conditions. The proposed method provides a robust machine intelligent solution for the long-sought-after inverse problem solution, which has been a major challenge in structure failure forensic pattern analysis in past several decades. The proposed method may become a promising artificial intelligence-based inverse method for solving general partial differential equations.

Recent advancements in Model-Based Reinforcement Learning (MBRL) have made it a powerful tool for visual control tasks. Despite improved data efficiency, it remains challenging to train MBRL agents with generalizable perception. Training in the presence of visual distractions is particularly difficult due to the high variation they introduce to representation learning. Building on DREAMER, a popular MBRL method, we propose a simple yet effective auxiliary task to facilitate representation learning in distracting environments. Under the assumption that task-relevant components of image observations are straightforward to identify with prior knowledge in a given task, we use a segmentation mask on image observations to only reconstruct task-relevant components. In doing so, we greatly reduce the complexity of representation learning by removing the need to encode task-irrelevant objects in the latent representation. Our method, Segmentation Dreamer (SD), can be used either with ground-truth masks easily accessible in simulation or by leveraging potentially imperfect segmentation foundation models. The latter is further improved by selectively applying the reconstruction loss to avoid providing misleading learning signals due to mask prediction errors. In modified DeepMind Control suite (DMC) and Meta-World tasks with added visual distractions, SD achieves significantly better sample efficiency and greater final performance than prior work. We find that SD is especially helpful in sparse reward tasks otherwise unsolvable by prior work, enabling the training of visually robust agents without the need for extensive reward engineering.