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 Poincaré-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.

Deep learning models for drug--target interaction (DTI) prediction often achieve strong benchmark performance without necessarily relying on mechanistically meaningful molecular features, a limitation that standard accuracy-based evaluation cannot detect. We introduce ISAAC (Intervention-based Structural Auditing Approach for Causal Reasoning), a post-hoc framework that evaluates prior-relative structural sensitivity by probing frozen models through matched mechanistic and spurious input-level interventions, independently of predictive accuracy. Applied to three sequence-based DTI architectures on the Davis benchmark, ISAAC reveals approximately 25\% relative differences in reasoning scores across models with comparable AUROC (within around 3\%), stable across training and intervention seeds and two distinct perturbation operators. These discrepancies, undetectable under conventional accuracy metrics, motivate the use of post-hoc structural auditing as a complement to standard performance evaluation in scientific machine learning for molecular modeling.

In 2011, Judea Pearl received the Turing Award, considered the Nobel Prize in Computing, for fundamental contributions to artificial intelligence through the development of a calculus for probabilistic and causal reasoning. It includes pioneering the development of causal discovery algorithms. These computer algorithms can analyze large multivariate datasets and automatically discover the causal relationships among the constituent variables. They have been widely used in many critical fields such as medicine and economics to support decisions. However, to our knowledge, they have not been leveraged in law. This paper attempts to alleviate this gap by investigating whether causal discovery algorithms can be leveraged for automated generation of legal arguments. To that end, a novel legal dataset is prepared by identifying 17 legal concepts, such as physical assault and property dispute. A curated collection of 150 homicide cases are annotated with these concepts, e.g., a case is annotated with physical assault only if a physical assault had been reported in that case. Subsequently, a selected set of widely-used causal discovery algorithms is applied to the annotated dataset to discover the causal relationships between the legal concepts. Additionally, the degrees of belief associated with the discovered relationships are quantified in mathematical probabilities. It is shown that some of the causal relationships help generate viable legal arguments, e.g., if one could establish that a physical assault has not taken place during a homicide, it should be a sufficient condition (with probability 1) to establish that the homicide has not been committed due to a property-related dispute. Thus, this paper shows that causal discovery algorithms can be helpful in generating legal arguments, opening up avenues for promising future endeavors.

Nonlinear dynamical systems with regime transitions are typically described by ordinary differential equations with jumping parameters parameters. Traditional methods often treat change-point detection and parameter estimation as separate tasks, ignoring the inherent coupling between them. To address this, we propose residual-loss anomaly analysis of physics-informed neural networks, a unified framework that leverages dynamical consistency within the physics-informed learning paradigm. This approach jointly infers piecewise parameters and transition points under a single set of constraints. The method follows a two-stage strategy: First, local physical residuals are analyzed through overlapping subinterval decomposition. When a subinterval spans a true transition point, the residual exhibits a distinct structural elevation in noise-free conditions, which has a non-zero lower bound, enabling effective localization of potential transition intervals. Second, within our framework, change-point locations and piecewise parameters are integrated into a unified physical loss function for joint optimization, enabling simultaneous identification. Experiments on benchmark nonlinear dynamical systems, including Malthusian and logistic growth models, Van der Pol oscillator, Lotka-Volterra model and Lorenz system, demonstrate that the proposed method outperforms traditional decoupled approaches in both change-point localization and parameter estimation accuracy. This study provides an efficient, unified solution for structurally coupled inverse problems in nonlinear dynamical systems with regime switching.

Time-varying causal models provide a powerful framework for studying dynamic scientific systems, yet most existing approaches assume that the underlying causal network is known a priori - an assumption rarely satisfied in real-world domains where causal structure is uncertain, evolving, or only indirectly observable. This limits the applicability of dynamic causal inference in many scientific settings. We propose Dynamic Causal Network Autoregression (DCNAR), a two-stage neural causal modeling framework that integrates data-driven causal discovery with time-varying causal inference. In the first stage, a neural autoregressive causal discovery model learns a sparse directed causal network from multivariate time series. In the second stage, this learned structure is used as a structural prior for a time-varying neural network autoregression, enabling dynamic estimation of causal influence without requiring pre-specified network structure. We evaluate the scientific validity of DCNAR using behavioral diagnostics that assess causal necessity, temporal stability, and sensitivity to structural change, rather than predictive accuracy alone. Experiments on multi-country panel time-series data demonstrate that learned causal networks yield more stable and behaviorally meaningful dynamic causal inferences than coefficient-based or structure-free alternatives, even when forecasting performance is comparable. These results position DCNAR as a general framework for using AI as a scientific instrument for dynamic causal reasoning under structural uncertainty.

Physical models in the form of partial differential equations serve as important priors for many under-constrained problems. One such application is tumor treatment planning, which relies on accurately estimating the spatial distribution of tumor cells within a patient's anatomy. While medical imaging can detect the bulk of a tumor, it cannot capture the full extent of its spread, as low-concentration tumor cells often remain undetectable, particularly in glioblastoma, the most common primary brain tumor. Machine learning approaches struggle to estimate the complete tumor cell distribution due to a lack of appropriate training data. Consequently, most existing methods rely on physics-based simulations to generate anatomically and physiologically plausible estimations. However, these approaches face challenges with complex and unknown initial conditions and are constrained by overly rigid physical models. In this work, we introduce a novel method that integrates data-driven and physics-based cost functions, akin to Physics-Informed Neural Networks (PINNs).

Large Language Models (LLMs) have shown state-of-the-art performance in a variety of tasks, including arithmetic and reasoning; however, to gauge the intellectual capabilities of LLMs, causal reasoning has become a reliable proxy for validating a general understanding of the mechanics and intricacies of the world similar to humans. Previous works in natural language processing (NLP) have either focused on open-ended causal reasoning via causal commonsense reasoning (CCR) or framed a symbolic representation-based question answering for theoretically backed-up analysis via a causal inference engine. The former adds an advantage of real-world grounding but lacks theoretically backed-up analysis/validation, whereas the latter is far from real-world grounding. In this work, we bridge this gap by proposing the COLD (Causal reasOning in cLosed Daily activities) framework, which is built upon human understanding of daily real-world activities to reason about the causal nature of events. We show that the proposed framework facilitates the creation of enormous causal queries ( 9 million) and comes close to the mini-turing test, simulating causal reasoning to evaluate the understanding of a daily real-world task. We evaluate multiple LLMs on the created causal queries and find that causal reasoning is challenging even for activities trivial to humans. We further explore (the causal reasoning abilities of LLMs) using the backdoor criterion to determine the causal strength between events.

There is growing interest in combining model-free and model-based approaches in reinforcement learning with the goal of achieving the high performance of model-free algorithms with low sample complexity. This is difficult because an imperfect dynamics model can degrade the performance of the learning algorithm, and in sufficiently complex environments, the dynamics model will always be imperfect. As a result, a key challenge is to combine model-based approaches with model-free learning in such a way that errors in the model do not degrade performance. We propose stochastic ensemble value expansion (STEVE), a novel model-based technique that addresses this issue. By dynamically interpolating between model rollouts of various horizon lengths, STEVE ensures that the model is only utilized when doing so does not introduce significant errors. Our approach outperforms model-free baselines on challenging continuous control benchmarks with an order-of-magnitude increase in sample efficiency.

Our framework empowers InsActor to capture complex relationships between high-level human instructions and character motions by employing diffusion policies for flexibly conditioned motion planning.