Dynamic treatment regimes (DTRs) provide a principled framework for optimizing sequential decision-making in domains where decisions must adapt over time in response to individual trajectories, such as healthcare, education, and digital interventions. However, existing statistical methods often rely on strong positivity assumptions and lack robustness under partial data coverage, while offline reinforcement learning approaches typically focus on average training performance, lack statistical guarantees, and require solving complex optimization problems. To address these challenges, we propose POLAR, a novel pessimistic model-based policy learning algorithm for offline DTR optimization. POLAR estimates the transition dynamics from offline data and quantifies uncertainty for each history-action pair. A pessimistic penalty is then incorporated into the reward function to discourage actions with high uncertainty. Unlike many existing methods that focus on average training performance, POLAR directly targets the suboptimality of the final learned policy and offers theoretical guarantees, without relying on computationally intensive minimax or constrained optimization procedures. To the best of our knowledge, POLAR is the 1 first model-based DTR method to provide both statistical and computational guarantees, including finite-sample bounds on policy suboptimality. Empirical results on both synthetic data and the MIMIC-III dataset demonstrate that POLAR outperforms state-of-the-art methods and yields near-optimal, history-aware treatment strategies.

The interface between stochastic analysis and machine learning is a rapidly evolving field, with path signatures - iterated integrals that provide faithful, hierarchical representations of paths - offering a principled and universal feature map for sequential and structured data. Rooted in rough path theory, path signatures are invariant to reparameterization and well-suited for modelling evolving dynamics, long-range dependencies, and irregular sampling - common challenges in real-world time series and graph data. This thesis investigates how to harness the expressive power of path signatures within scalable machine learning pipelines. It introduces a suite of models that combine theoretical robustness with computational efficiency, bridging rough path theory with probabilistic modelling, deep learning, and kernel methods. Key contributions include: Gaussian processes with signature kernel-based covariance functions for uncertainty-aware time series modelling; the Seq2Tens framework, which employs low-rank tensor structure in the weight space for scalable deep modelling of long-range dependencies; and graph-based models where expected signatures over graphs induce hypo-elliptic diffusion processes, offering expressive yet tractable alternatives to standard graph neural networks. Further developments include Random Fourier Signature Features, a scalable kernel approximation with theoretical guarantees, and Recurrent Sparse Spectrum Signature Gaussian Processes, which combine Gaussian processes, signature kernels, and random features with a principled forgetting mechanism for multi-horizon time series forecasting with adaptive context length. We hope this thesis serves as both a methodological toolkit and a conceptual bridge, and provides a useful reference for the current state of the art in scalable, signature-based learning for sequential and structured data.

Forecasting attracts a lot of research attention in the electricity value chain. However, most studies concentrate on short-term forecasting of generation or consumption with a focus on systems and less on individual consumers. Even more neglected is the topic of long-term forecasting of individual power consumption. Here, we provide an in-depth comparative evaluation of data-driven methods for generating synthetic time series data tailored to energy consumption long-term forecasting. High-fidelity synthetic data is crucial for a wide range of applications, including state estimations in energy systems or power grid planning. In this study, we assess and compare the performance of multiple state-of-the-art but less common techniques: a hybrid Wasserstein Generative Adversarial Network (WGAN), Denoising Diffusion Probabilistic Model (DDPM), Hidden Markov Model (HMM), and Masked Autoregressive Bernstein polynomial normalizing Flows (MABF). We analyze the ability of each method to replicate the temporal dynamics, long-range dependencies, and probabilistic transitions characteristic of individual energy consumption profiles. Our comparative evaluation highlights the strengths and limitations of: WGAN, DDPM, HMM and MABF aiding in selecting the most suitable approach for state estimations and other energy-related tasks. Our generation and analysis framework aims to enhance the accuracy and reliability of synthetic power consumption data while generating data that fulfills criteria like anonymisation - preserving privacy concerns mitigating risks of specific profiling of single customers. This study utilizes an open-source dataset from households in Germany with 15min time resolution. The generated synthetic power profiles can readily be used in applications like state estimations or consumption forecasting.

The do-calculus is a sound and complete tool for identifying causal effects in acyclic directed mixed graphs (ADMGs) induced by structural causal models (SCMs). However, in many real-world applications, especially in high-dimensional setting, constructing a fully specified ADMG is often infeasible. This limitation has led to growing interest in partially specified causal representations, particularly through cluster-directed mixed graphs (C-DMGs), which group variables into clusters and offer a more abstract yet practical view of causal dependencies. While these representations can include cycles, recent work has shown that the do-calculus remains sound and complete for identifying macro-level causal effects in C-DMGs over ADMGs under the assumption that all clusters size are greater than 1. Nevertheless, real-world systems often exhibit cyclic causal dynamics at the structural level. To account for this, input-output structural causal models (ioSCMs) have been introduced as a generalization of SCMs that allow for cycles. ioSCMs induce another type of graph structure known as a directed mixed graph (DMG). Analogous to the ADMG setting, one can define C-DMGs over DMGs as high-level representations of causal relations among clusters of variables. In this paper, we prove that, unlike in the ADMG setting, the do-calculus is unconditionally sound and complete for identifying macro causal effects in C-DMGs over DMGs. Furthermore, we show that the graphical criteria for non-identifiability of macro causal effects previously established C-DMGs over ADMGs naturally extends to a subset of C-DMGs over DMGs.

In-context learning (ICL) enables transformers to adapt to new tasks through contextual examples without parameter updates. While existing research has typically studied ICL in fixed-complexity environments, practical language models encounter tasks spanning diverse complexity levels. This paper investigates how transformers navigate hierarchical task structures where higher-complexity categories can perfectly represent any pattern generated by simpler ones. We design well-controlled testbeds based on Markov chains and linear regression that reveal transformers not only identify the appropriate complexity level for each task but also accurately infer the corresponding parameters--even when the in-context examples are compatible with multiple complexity hypotheses. Notably, when presented with data generated by simpler processes, transformers consistently favor the least complex sufficient explanation. We theoretically explain this behavior through a Bayesian framework, demonstrating that transformers effectively implement an in-context Bayesian Occam's razor by balancing model fit against complexity penalties. We further ablate on the roles of model size, training mixture distribution, inference context length, and architecture. Finally, we validate this Occam's razor-like inductive bias on a pretrained GPT-4 model with Boolean-function tasks as case study, suggesting it may be inherent to transformers trained on diverse task distributions.

This work establishes that sparse Bayesian neural networks achieve optimal posterior contraction rates over anisotropic Besov spaces and their hierarchical compositions. These structures reflect the intrinsic dimensionality of the underlying function, thereby mitigating the curse of dimensionality. Our analysis shows that Bayesian neural networks equipped with either sparse or continuous shrinkage priors attain the optimal rates which are dependent on the intrinsic dimension of the true structures. Moreover, we show that these priors enable rate adaptation, allowing the posterior to contract at the optimal rate even when the smoothness level of the true function is unknown. The proposed framework accommodates a broad class of functions, including additive and multiplicative Besov functions as special cases. These results advance the theoretical foundations of Bayesian neural networks and provide rigorous justification for their practical effectiveness in high-dimensional, structured estimation problems.

Coarse-grained (CG) molecular dynamics simulations extend the length and time scale of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned coarse-graining (MLCG) has recently emerged as a promising approach to construct highly accurate force fields for CG molecular dynamics. However, the calibration of MLCG force fields typically hinges on force matching, which demands extensive reference atomistic trajectories with corresponding force labels. In practice, atomistic forces are often not recorded, making traditional force matching infeasible on pre-existing datasets. Recently, noise-based kernels have been introduced to adapt force matching to the low-data regime, including situations in which reference atomistic forces are not present. While this approach produces force fields which recapitulate slow collective motion, it introduces significant local distortions due to the corrupting effects of the noise-based kernel. In this work, we introduce more general kernels based on normalizing flows that substantially reduce these local distortions while preserving global conformational accuracy. We demonstrate our method on small proteins, showing that flow-based kernels can generate high-quality CG forces solely from configurational samples.

The Gittins index is a tool that optimally solves a variety of decision-making problems involving uncertainty, including multi-armed bandit problems, minimizing mean latency in queues, and search problems like the Pandora's box model. However, despite the above examples and later extensions thereof, the space of problems that the Gittins index can solve perfectly optimally is limited, and its definition is rather subtle compared to those of other multi-armed bandit algorithms. As a result, the Gittins index is often regarded as being primarily a concept of theoretical importance, rather than a practical tool for solving decision-making problems. The aim of this tutorial is to demonstrate that the Gittins index can be fruitfully applied to practical problems. We start by giving an example-driven introduction to the Gittins index, then walk through several examples of problems it solves - some optimally, some suboptimally but still with excellent performance. Two practical highlights in the latter category are applying the Gittins index to Bayesian optimization, and applying the Gittins index to minimizing tail latency in queues.

Riemannian representation learning typically relies on approximating densities on chosen manifolds. This involves optimizing difficult objectives, potentially harming models. To completely circumvent this issue, we introduce the Riemannian generative decoder which finds manifold-valued maximum likelihood latents with a Riemannian optimizer while training a decoder network. By discarding the encoder, we vastly simplify the manifold constraint compared to current approaches which often only handle few specific manifolds. We validate our approach on three case studies -- a synthetic branching diffusion process, human migrations inferred from mitochondrial DNA, and cells undergoing a cell division cycle -- each showing that learned representations respect the prescribed geometry and capture intrinsic non-Euclidean structure. Our method requires only a decoder, is compatible with existing architectures, and yields interpretable latent spaces aligned with data geometry.

Despite the remarkable multimodal capabilities of Large Vision-Language Models (LVLMs), discrepancies often occur between visual inputs and textual outputs--a phenomenon we term visual hallucination. This critical reliability gap poses substantial risks in safety-critical Artificial Intelligence (AI) applications, necessitating a comprehensive evaluation benchmark and effective detection methods. Firstly, we observe that existing visual-centric hallucination benchmarks mainly assess LVLMs from a perception perspective, overlooking hallucinations arising from advanced reasoning capabilities. We develop the Perception-Reasoning Evaluation Hallucination (PRE-HAL) dataset, which enables the systematic evaluation of both perception and reasoning capabilities of LVLMs across multiple visual semantics, such as instances, scenes, and relations. Comprehensive evaluation with this new benchmark exposed more visual vulnerabilities, particularly in the more challenging task of relation reasoning. To address this issue, we propose, to the best of our knowledge, the first Dempster-Shafer theory (DST)-based visual hallucination detection method for LVLMs through uncertainty estimation. This method aims to efficiently capture the degree of conflict in high-level features at the model inference phase. Specifically, our approach employs simple mass functions to mitigate the computational complexity of evidence combination on power sets. We conduct an extensive evaluation of state-of-the-art LVLMs, LLaVA-v1.5, mPLUG-Owl2 and mPLUG-Owl3, with the new PRE-HAL benchmark. Experimental results indicate that our method outperforms five baseline uncertainty metrics, achieving average AUROC improvements of 4%, 10%, and 7% across three LVLMs. Our code is available at https://github.com/HT86159/Evidential-Conflict.