The convergence of statistical learning and molecular physics is transforming our approach to modeling biomolecular systems. Physics-informed machine learning (PIML) offers a systematic framework that integrates data-driven inference with physical constraints, resulting in models that are accurate, mechanistic, generalizable, and able to extrapolate beyond observed domains. This review surveys recent advances in physics-informed neural networks and operator learning, differentiable molecular simulation, and hybrid physics-ML potentials, with emphasis on long-timescale kinetics, rare events, and free-energy estimation. We frame these approaches as solutions to the "biomolecular closure problem", recovering unresolved interactions beyond classical force fields while preserving thermodynamic consistency and mechanistic interpretability. We examine theoretical foundations, tools and frameworks, computational trade-offs, and unresolved issues, including model expressiveness and stability. We outline prospective research avenues at the intersection of machine learning, statistical physics, and computational chemistry, contending that future advancements will depend on mechanistic inductive biases, and integrated differentiable physical learning frameworks for biomolecular simulation and discovery.

Uncertainty quantification (UQ) for adaptively collected data, such as that coming from adaptive experiments, bandits, or reinforcement learning, is necessary for critical elements of data collection such as ensuring safety and conducting after-study inference. The data's adaptivity creates significant challenges for frequentist UQ, yet Bayesian UQ remains the same as if the data were independent and identically distributed (i.i.d.), making it an appealing and commonly used approach. Bayesian UQ requires the (correct) specification of a prior distribution while frequentist UQ does not, but for i.i.d. data the celebrated Bernstein-von Mises theorem shows that as the sample size grows, the prior 'washes out' and Bayesian UQ becomes frequentist-valid, implying that the choice of prior need not be a major impediment to Bayesian UQ as it makes no difference asymptotically. This paper for the first time extends the Bernstein-von Mises theorem to adaptively collected data, proving asymptotic equivalence between Bayesian UQ and Wald-type frequentist UQ in this challenging setting. Our result showing this asymptotic agreement does not require the standard stability condition required by works studying validity of Wald-type frequentist UQ; in cases where stability is satisfied, our results combined with these prior studies of frequentist UQ imply frequentist validity of Bayesian UQ. Counterintuitively however, they also provide a negative result that Bayesian UQ is not asymptotically frequentist valid when stability fails, despite the fact that the prior washes out and Bayesian UQ asymptotically matches standard Wald-type frequentist UQ. We empirically validate our theory (positive and negative) via a range of simulations.

Policy learning algorithms are widely used in areas such as personalized medicine and advertising to develop individualized treatment regimes. However, most methods force a decision even when predictions are uncertain, which is risky in high-stakes settings. We study policy learning with abstention, where a policy may defer to a safe default or an expert. When a policy abstains, it receives a small additive reward on top of the value of a random guess. We propose a two-stage learner that first identifies a set of near-optimal policies and then constructs an abstention rule from their disagreements. We establish fast O(1/n)-type regret guarantees when propensities are known, and extend these guarantees to the unknown-propensity case via a doubly robust (DR) objective. We further show that abstention is a versatile tool with direct applications to other core problems in policy learning: it yields improved guarantees under margin conditions without the common realizability assumption, connects to distributionally robust policy learning by hedging against small data shifts, and supports safe policy improvement by ensuring improvement over a baseline policy with high probability.

Supply chain disruptions and volatile demand pose significant challenges to the UK automotive industry, which relies heavily on Just-In-Time (JIT) manufacturing. While qualitative studies highlight the potential of integrating Artificial Intelligence (AI) with traditional optimization, a formal, quantitative demonstration of this synergy is lacking. This paper introduces a novel stochastic learning-optimization framework that integrates Bayesian inference with inventory optimization for supply chain management (SCM). We model a two-echelon inventory system subject to stochastic demand and supply disruptions, comparing a traditional static optimization policy against an adaptive policy where Bayesian learning continuously updates parameter estimates to inform stochastic optimization. Our simulations over 365 periods across three operational scenarios demonstrate that the integrated approach achieves 7.4\% cost reduction in stable environments and 5.7\% improvement during supply disruptions, while revealing important limitations during sudden demand shocks due to the inherent conservatism of Bayesian updating. This work provides mathematical validation for practitioner observations and establishes a formal framework for understanding AI-driven supply chain resilience, while identifying critical boundary conditions for successful implementation.

We consider the problem of transfer learning in Neyman-Pearson classification, where the objective is to minimize the error w.r.t. a distribution $μ_1$, subject to the constraint that the error w.r.t. a distribution $μ_0$ remains below a prescribed threshold. While transfer learning has been extensively studied in traditional classification, transfer learning in imbalanced classification such as Neyman-Pearson classification has received much less attention. This setting poses unique challenges, as both types of errors must be simultaneously controlled. Existing works address only the case of distribution shift in $μ_1$, whereas in many practical scenarios shifts may occur in both $μ_0$ and $μ_1$. We derive an adaptive procedure that not only guarantees improved Type-I and Type-II errors when the source is informative, but also automatically adapt to situations where the source is uninformative, thereby avoiding negative transfer. In addition to such statistical guarantees, the procedures is efficient, as shown via complementary computational guarantees.

We propose and investigate probabilistic guarantees for the adversarial robustness of classification algorithms. While traditional formal verification approaches for robustness are intractable and sampling-based approaches do not provide formal guarantees, our approach is able to efficiently certify a probabilistic relaxation of robustness. The key idea is to sample an $ε$-net and invoke a local robustness oracle on the sample. Remarkably, the size of the sample needed to achieve probably approximately global robustness guarantees is independent of the input dimensionality, the number of classes, and the learning algorithm itself. Our approach can, therefore, be applied even to large neural networks that are beyond the scope of traditional formal verification. Experiments empirically confirm that it characterizes robustness better than state-of-the-art sampling-based approaches and scales better than formal methods.

Interpretable representation learning is a central challenge in modern machine learning, particularly in high-dimensional settings such as neuroimaging, genomics, and text analysis. Current methods often struggle to balance the competing demands of interpretability and model flexibility, limiting their effectiveness in extracting meaningful insights from complex data. We introduce Non-negative Stiefel Approximating Flow (NSA-Flow), a general-purpose matrix estimation framework that unifies ideas from sparse matrix factorization, orthogonalization, and constrained manifold learning. NSA-Flow enforces structured sparsity through a continuous balance between reconstruction fidelity and column-wise decorrelation, parameterized by a single tunable weight. The method operates as a smooth flow near the Stiefel manifold with proximal updates for non-negativity and adaptive gradient control, yielding representations that are simultaneously sparse, stable, and interpretable. Unlike classical regularization schemes, NSA-Flow provides an intuitive geometric mechanism for manipulating sparsity at the level of global structure while simplifying latent features. We demonstrate that the NSA-Flow objective can be optimized smoothly and integrates seamlessly with existing pipelines for dimensionality reduction while improving interpretability and generalization in both simulated and real biomedical data. Empirical validation on the Golub leukemia dataset and in Alzheimer's disease demonstrate that the NSA-Flow constraints can maintain or improve performance over related methods with little additional methodological effort. NSA-Flow offers a scalable, general-purpose tool for interpretable ML, applicable across data science domains.

Evaluating semantic tables interpretation (STI) systems, (particularly, those based on Large Language Models- LLMs) especially in domain-specific contexts such as the security domain, depends heavily on the dataset. However, in the security domain, tabular datasets for state-of-the-art are not publicly available. In this paper, we introduce Secu-Table dataset, composed of more than 1500 tables with more than 15k entities constructed using security data extracted from Common Vulnerabilities and Exposures (CVE) and Common Weakness Enumeration (CWE) data sources and annotated using Wikidata and the SEmantic Processing of Security Event Streams CyberSecurity Knowledge Graph (SEPSES CSKG). Along with the dataset, all the code is publicly released. This dataset is made available to the research community in the context of the SemTab challenge on Tabular to Knowledge Graph Matching. This challenge aims to evaluate the performance of several STI based on open source LLMs. Preliminary evaluation, serving as baseline, was conducted using Falcon3-7b-instruct and Mistral-7B-Instruct, two open source LLMs and GPT-4o mini one closed source LLM.

In this work, we study offline convex optimization with smooth objectives, where the classical Nesterov's Accelerated Gradient (NAG) method achieves the optimal accelerated convergence. Extensive research has aimed to understand NAG from various perspectives, and a recent line of work approaches this from the viewpoint of online learning and online-to-batch conversion, emphasizing the role of optimistic online algorithms for acceleration. In this work, we contribute to this perspective by proposing novel optimistic online-to-batch conversions that incorporate optimism theoretically into the analysis, thereby significantly simplifying the online algorithm design while preserving the optimal convergence rates. Specifically, we demonstrate the effectiveness of our conversions through the following results: (i) when combined with simple online gradient descent, our optimistic conversion achieves the optimal accelerated convergence; (ii) our conversion also applies to strongly convex objectives, and by leveraging both optimistic online-to-batch conversion and optimistic online algorithms, we achieve the optimal accelerated convergence rate for strongly convex and smooth objectives, for the first time through the lens of online-to-batch conversion; (iii) our optimistic conversion can achieve universality to smoothness -- applicable to both smooth and non-smooth objectives without requiring knowledge of the smoothness coefficient -- and remains efficient as non-universal methods by using only one gradient query in each iteration. Finally, we highlight the effectiveness of our optimistic online-to-batch conversions by a precise correspondence with NAG.

This study introduces the Fast-Weights Homeostatic Reentry Layer (FH-RL), a neural mechanism that integrates fast-weight associative memory, homeostatic regularization, and learned reentrant feedback to approximate self-referential computation in neural networks. Unlike standard transformer architectures that operate in a purely feedforward manner during inference, FH-RL enables internal recurrence without external looping, allowing prior latent states to be dynamically re-entered into the ongoing computation stream. We conduct controlled experiments sweeping the reentry gain $γ$ and evaluate emergent internal dynamics using three novel metrics: the Information Reentry Ratio (IRR), Eigen-Spectrum Recursion Index (ESRI), and Representational Drift Periodicity (RDP). Results show that reentry quantity increases proportionally with~$γ$, while the learned feedback matrix $W_r$ remains bounded and becomes more structured at moderate gains. Critically, a stable reflective band emerges around $γ\approx 0.10-0.20$, where internal feedback is maximally expressive yet spectrally stable: IRR rises smoothly, ESRI remains near zero, and RDP exhibits consistent low-frequency cycles. These findings provide quantitative evidence that reflective, thought-like internal processing can arise from a principled balance between feedback amplification and homeostatic regulation, linking modern fast-weight architectures to theories of cortical reentry and recursive cognition.