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 Bayesian Learning


The General Theory of Localization Methods

arXiv.org Machine Learning

This paper proposes a general machine learning framework called the localization method, which is fundamentally built on two core concepts: localization kernels and local means -- key components that underpin the self-attention mechanism. To establish a rigorous theoretical foundation, the framework is formally defined through two essential pillars: the formulation of the local(-ized) model and the localization trick. We systematically investigate the connections between the localization method and a wide range of existing machine learning models/methods, including (but not limited to) kernel methods, lazy learning, the MeanShift algorithm, relaxation labeling, Hopfield networks, local linear embedding (LLE), fuzzy inference, and denoising autoencoders (DAEs). By dissecting these relationships, we clarify the broader theoretical significance of the localization method and demonstrate its practical applicability across diverse machine learning tasks. Furthermore, we explore advanced extensions of the framework, such as adaptive kernels, hierarchical local models, and non-local models. Notably, we show that the Transformer -- a cornerstone of modern sequence modeling -- can be constructed using hierarchical local models, revealing the ability of the localization method to unify and generalize state-of-the-art architectures. This work not only provides a unified theoretical lens to reinterpret existing models but also offers new methodological tools for designing flexible, data-adaptive learning systems.


A PAC-Bayesian View of Generalisation for Physics-Informed Machine Learning

arXiv.org Machine Learning

Physics-informed machine learning (PIML) integrates mechanistic knowledge, typically in the form of partial differential equations (PDE), into data-driven models. Despite strong empirical performance, its statistical generalisation properties remain poorly understood, particularly in the regression setting with unbounded losses. Existing analyses rely on approximation or stability arguments and do not fully capture how physical structure influences generalisation from finite data. In this work, we develop a PAC-Bayesian framework for PIML that provides high-probability generalisation guarantees in the presence of unbounded losses. We adopt a multi-task perspective that jointly treats data fidelity, PDE residuals, initial and boundary conditions, avoiding the looseness induced by standard union-bound approaches. Our analysis leverages the structure of physics-informed objectives to derive novel bounds where the complexity scales with input-gradient norms of the losses, revealing a direct link between physical regularity and generalisation. We instantiate this framework under Sobolev and Poincarรฉ-type assumptions, yielding two classes of bounds that trade off statistical complexity and smoothness in different regimes. Building on these results, we propose a self-bounding-aware learning algorithm that directly optimises tractable surrogates of the derived bounds, along with a practical procedure to estimate the associated constants in realistic settings. Empirical evaluations on standard PDE benchmarks demonstrate that our bounds are non-vacuous, significantly tighter than union-bound baselines, and can be effectively minimised during training. Overall, our results provide a principled statistical foundation for the generalisation of physics-informed models.


Sub-Gaussian Concentration and Entropic Normality of the Maximum Likelihood Estimator

arXiv.org Machine Learning

It is well known that, under standard regularity conditions, the maximum likelihood estimator (MLE) satisfies a central limit theorem and converges in distribution to a Gaussian random variable as the sample size grows. This paper strengthens this classical result by developing several stronger forms of asymptotic normality for the normalized MLE. With additional assumptions on the score, we first establish sub-Gaussian tail bounds and convergence of all moments for the normalized estimation error. We then prove an entropic central limit theorem for a smoothed version of the estimator, showing convergence in relative entropy to the limiting Gaussian law. When the Fisher information of the normalized estimate is bounded, or its density has bounded first derivative, we further show that the smoothing can be removed, yielding entropic normality of the MLE itself. The proofs develop auxiliary tools that may be of independent interest, including exponential consistency bounds, high-moment estimates, and entropy-control arguments for the estimator.


Detecting Metastable Basins in High Dimensions via Marginal Trajectory Distribution Discrimination

arXiv.org Machine Learning

We study the problem of identifying dynamically distinct basins of attraction in high dimensional time-homogeneous Markov processes using only trajectory sampling. This problem is fundamental in the analysis of metastable dynamical systems, where the process rapidly mixes within basins while transitions between basins occur rarely on the timescale of interest, or even when the state space is reducible. Existing approaches typically rely on spatial discretization or spectral analysis of estimated transition operators, which can become unreliable in high dimensional settings or when the underlying basin geometry is highly nonlinear. We propose a discriminative approach to basin identification based on marginal trajectory distribution comparison. We prove a simple risk separation result: if two initial states belong to the same basin, the Bayes-optimal classifier distinguishing their marginal trajectory distributions achieves risk close to 1/2, whereas if they lie in distinct basins, the optimal risk is close to zero. This observation reduces basin detection to a two-sample discrimination problem between marginal trajectory distributions. Motivated by this principle, we develop a neural algorithm that receives a set of candidate basin representatives and iteratively merges them by estimating classification risk with a neural network that approximates the Bayes classifier. We evaluate the method on various metastable systems. These include synthetic systems constructed by embedding low-dimensional dynamics into high dimensional noisy ambient spaces. In these settings, standard spectral and clustering-based methods often fail, while our approach accurately recovers the underlying basin structure. These results display a shortcoming of existing methods and highlight trajectory discrimination as an effective tool for identifying dynamical basins in high dimensional stochastic systems.


Shared Keyboard: An improved Bayesian design for phase I clinical trials via Beta kernel process

arXiv.org Machine Learning

Model-assisted interval designs such as the Keyboard design are transparent and easy to implement in phase I oncology trials. However, interim decisions based solely on data from the current dose may overlook informative signals from neighbouring doses, leading to unnecessary escalation or de-escalation. We propose the shared Keyboard design, a Bayesian model-assisted design that replaces the independent beta--binomial updating scheme at each dose with a posterior induced by a Beta kernel process using kernel-weighted pseudo-counts. The design preserves the decision structure of the Keyboard design while enabling controlled borrowing across nearby doses. To prioritise overdose control, we propose an asymmetric kernel that assigns greater weight to toxicities observed at higher doses during escalation. We further extend the proposed design to accommodate adaptive dose insertion when the initial dose grid is inadequate and time-to-event outcomes when late-onset toxicities are present. Extensive simulation studies demonstrate substantial improvements in both accuracy and safety for identifying the maximum tolerated dose. In settings involving dose insertion, the proposed design identifies inserted target doses more effectively than adaptive dose modification while maintaining a comparable modification rate.


Goal-driven Bayesian Optimal Experimental Design for Robust Decision-Making Under Model Uncertainty

arXiv.org Machine Learning

Bayesian optimal experimental design (BOED) selects experiments to maximize information gain about model parameters. However, in decision-critical settings, reducing parameter uncertainty does not necessarily improve downstream decisions, as only specific parameter directions relevant to the objective truly matter. We propose GoBOED, a goal-driven BOED framework that directly optimizes experimental designs for a specified decision-making objective. GoBOED combines an amortized variational posterior surrogate with a differentiable convex decision layer, enabling gradient-based design optimization that is fully decision-focused. We theoretically show that GoBOED gradients are insensitive to parameter directions irrelevant to the decision objective, providing a formal justification for why goal-driven design achieves equivalent decision quality over a wider set of experimental designs than information-gain maximization. Empirically, across source localization, epidemic management, and pharmacokinetic control, GoBOED identifies designs that better align with downstream decision objectives and reveals that near-optimal design windows are substantially wider than those predicted by goal-agnostic BOED approaches.


Diffusion-based Denoising Beats Vanilla Score Matching in Parameter Estimation: A Theoretical Explanation

arXiv.org Machine Learning

Score matching is an alternative to maximum likelihood estimation when the normalizing constant is unknown or too costly to evaluate. However, vanilla score matching has shown to be inefficient relative to maximum likelihood estimation for multimodal distributions with well-separated modes, which are commonly encountered in practical applications. We compare a novel diffusion-based denoising score matching estimator (DDSME) to the vanilla score matching estimator (SME) in this scenario. In particular, we prove statistical guarantees for both estimators, showing that the error bound for the vanilla SME worsens when the separation between the modes increases, which can be avoided in case of the DDSME with suitable hyperparameter tuning. This provides a novel theoretical explanation for the superior behavior of diffusion-based score matching over the vanilla version.


Uncertainty-aware classification and triage of structural heart disease using electrocardiography and echocardiography metrics

arXiv.org Machine Learning

Machine learning methods provide a methodological innovation that can help screen for cardiovascular disease through noninvasive and readily available measurement modalities. Recent investments in using electrocardiogram (ECG) data to screen for structural heart disease (SHD) are one example, where ECGs provide a low-cost, available modality for screening. This has led to the EchoNext dataset, a paired ECG-echocardiogram data repository for testing new methods of SHD detection. However, relatively few studies have investigated how more probabilistic classification through Bayesian inference may improve uncertainty quantification in this setting. Moreover, few studies have considered how triage systems can be developed to alleviate healthcare bottlenecks, such as the review of data from underserved, rural clinics by expert sonographers for SHD assessment. In this study, we leverage existing ECG-echocardiogram data to compare frequentist and Bayesian neural network classifiers. We show that the Bayesian approach is comparable or better than frequentist methods in SHD classification, and that they have a more robust uncertainty quantification attached to them. We provide an example of how this uncertainty-aware classification scheme can be used for screening SHD, providing a proof-of-concept for how machine learning can help with triage in getting individuals expert sonographer input when SHD is highly likely or measurements are highly uncertain.


LLM Sparsity Prior for Robust Feature Selection

arXiv.org Machine Learning

Large language models (LLMs) offer a scalable mechanism to elicit domain-informed prior information for high-dimensional variable selection. However, existing methods such as LLM-Lasso are sensitive to weight quality, with performance degrading substantially when LLM-generated weights are inaccurate. To address this challenge, we first introduce a framework for quantifying the quality of LLM-generated weights, enabling rigorous evaluation of LLM-informed methods across varying weight regimes. We then propose the LLM Sparsity Prior (LSP), which integrates LLM-generated weights into the prior inclusion probabilities of Spike-and-Slab and Spike-and-Slab Lasso models via two interpretable hyperparameters governing global sparsity and weight concentration. Hierarchical hyperpriors on these parameters allow the model to dynamically discount uninformative or misleading weights, improving robustness without sacrificing gains when weights are accurate. Finally, we develop principled prompt engineering strategies and validate the method on a private medical dataset studying Acute Kidney Injury. LSP improves prediction accuracy and identifies clinically relevant features missed by the baselines, with robustness to prompt variation and particular effectiveness in low-data regimes.


Concomitant DAG Learning: On the Roles of Noise Adaptivity, Sparsity, and Non-negativity

arXiv.org Machine Learning

Directed acyclic graphs (DAGs) constitute a central modeling tool to enable principled reasoning about cause-effect interactions in complex systems. However, since the causal structure underlying a group of variables is often unknown and interventions may be infeasible or ethically challenging to implement, there is a need to address the task of inferring DAGs from observational data. However, most classical structure identification approaches face two key obstacles: the combinatorial challenge of enforcing acyclicity, which severely limits scalability, and identifiability challenges arising from latent confounding or heterogeneous noise. This tutorial offers an overview of recent signal processing and optimization advances that address these issues by recasting DAG structure learning as a continuous, score-based estimation problem over adjacency matrices. We begin with a didactic introduction to structural equation models and the formulation of causal graph recovery, followed by a historical survey of score-based methods ranging from early combinatorial search schemes and greedy heuristics to modern continuous frameworks that leverage smooth characterizations of acyclicity. Building on this foundation, we describe concomitant DAG estimation methods that jointly infer sparse causal structure and exogenous noise levels, improving robustness under heteroscedasticity and distribution shifts by rendering the estimator noise adaptive. All in all, the tutorial introduces readers to challenges and opportunities for signal processing research at the crossroads of causal inference, high-dimensional statistics, and scalable graph learning, while outlining emerging directions including online, nonlinear, and neural causal discovery.