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 Model-Based Reasoning


Sample-Efficient Reinforcement Learning with Stochastic Ensemble Value Expansion

Neural Information Processing Systems

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.


Convergence and Sketching-Based Efficient Computation of Neural Tangent Kernel Weights in Physics-Based Loss

arXiv.org Artificial Intelligence

In multi-objective optimization, multiple loss terms are weighted and added together to form a single objective. These weights are chosen to properly balance the competing losses according to some meta-goal. For example, in physics-informed neural networks (PINNs), these weights are often adaptively chosen to improve the network's generalization error. A popular choice of adaptive weights is based on the neural tangent kernel (NTK) of the PINN, which describes the evolution of the network in predictor space during training. The convergence of such an adaptive weighting algorithm is not clear a priori. Moreover, these NTK-based weights would be updated frequently during training, further increasing the computational burden of the learning process. In this paper, we prove that under appropriate conditions, gradient descent enhanced with adaptive NTK-based weights is convergent in a suitable sense. We then address the problem of computational efficiency by developing a randomized algorithm inspired by a predictor-corrector approach and matrix sketching, which produces unbiased estimates of the NTK up to an arbitrarily small discretization error. Finally, we provide numerical experiments to support our theoretical findings and to show the efficacy of our randomized algorithm. Code Availability: https://github.com/maxhirsch/Efficient-NTK




Method of Manufactured Learning for Solver-free Training of Neural Operators

arXiv.org Artificial Intelligence

Training neural operators to approximate mappings between infinite-dimensional function spaces often requires extensive datasets generated by either demanding experimental setups or computationally expensive numerical solvers. This dependence on solver-based data limits scalability and constrains exploration across physical systems. Here we introduce the Method of Manufactured Learning (MML), a solver-independent framework for training neural operators using analytically constructed, physics-consistent datasets. Inspired by the classical method of manufactured solutions, MML replaces numerical data generation with functional synthesis, i.e., smooth candidate solutions are sampled from controlled analytical spaces, and the corresponding forcing fields are derived by direct application of the governing differential operators. During inference, setting these forcing terms to zero restores the original governing equations, allowing the trained neural operator to emulate the true solution operator of the system. The framework is agnostic to network architecture and can be integrated with any operator learning paradigm. In this paper, we employ Fourier neural operator as a representative example. Across canonical benchmarks including heat, advection, Burgers, and diffusion-reaction equations. MML achieves high spectral accuracy, low residual errors, and strong generalization to unseen conditions. By reframing data generation as a process of analytical synthesis, MML offers a scalable, solver-agnostic pathway toward constructing physically grounded neural operators that retain fidelity to governing laws without reliance on expensive numerical simulations or costly experimental data for training.


Differentiation Strategies for Acoustic Inverse Problems: Admittance Estimation and Shape Optimization

arXiv.org Artificial Intelligence

We demonstrate a practical differentiable programming approach for acoustic inverse problems through two applications: admittance estimation and shape optimization for resonance damping. First, we show that JAX-FEM's automatic differentiation (AD) enables direct gradient-based estimation of complex boundary admittance from sparse pressure measurements, achieving 3-digit precision without requiring manual derivation of adjoint equations. Second, we apply randomized finite differences to acoustic shape optimization, combining JAX-FEM for forward simulation with PyTorch3D for mesh manipulation through AD. By separating physics-driven boundary optimization from geometry-driven interior mesh adaptation, we achieve 48.1% energy reduction at target frequencies with 30-fold fewer FEM solutions compared to standard finite difference on the full mesh. This work showcases how modern differentiable software stacks enable rapid prototyping of optimization workflows for physics-based inverse problems, with automatic differentiation for parameter estimation and a combination of finite differences and AD for geometric design.


Physics-Informed Neural Operators for Cardiac Electrophysiology

arXiv.org Artificial Intelligence

Accurately simulating systems governed by PDEs, such as voltage fields in cardiac electrophysiology (EP) modelling, remains a significant modelling challenge. Traditional numerical solvers are computationally expensive and sensitive to discretisation, while canonical deep learning methods are data-hungry and struggle with chaotic dynamics and long-term predictions. Physics-Informed Neural Networks (PINNs) mitigate some of these issues by incorporating physical constraints in the learning process, yet they remain limited by mesh resolution and long-term predictive stability. In this work, we propose a Physics-Informed Neural Operator (PINO) approach to solve PDE problems in cardiac EP. Unlike PINNs, PINO models learn mappings between function spaces, allowing them to generalise to multiple mesh resolutions and initial conditions. Our results show that PINO models can accurately reproduce cardiac EP dynamics over extended time horizons and across multiple propagation scenarios, including zero-shot evaluations on scenarios unseen during training. Additionally, our PINO models maintain high predictive quality in long roll-outs (where predictions are recursively fed back as inputs), and can scale their predictive resolution by up to 10x the training resolution. These advantages come with a significant reduction in simulation time compared to numerical PDE solvers, highlighting the potential of PINO-based approaches for efficient and scalable cardiac EP simulations.


Learning Biomolecular Motion: The Physics-Informed Machine Learning Paradigm

arXiv.org Machine Learning

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.


Robot Learning from a Physical World Model

arXiv.org Artificial Intelligence

We introduce PhysWorld, a framework that enables robot learning from video generation through physical world modeling. Recent video generation models can synthesize photorealistic visual demonstrations from language commands and images, offering a powerful yet underexplored source of training signals for robotics. However, directly retargeting pixel motions from generated videos to robots neglects physics, often resulting in inaccurate manipulations. PhysWorld addresses this limitation by coupling video generation with physical world reconstruction. Given a single image and a task command, our method generates task-conditioned videos and reconstructs the underlying physical world from the videos, and the generated video motions are grounded into physically accurate actions through object-centric residual reinforcement learning with the physical world model. This synergy transforms implicit visual guidance into physically executable robotic trajectories, eliminating the need for real robot data collection and enabling zero-shot generalizable robotic manipulation. Experiments on diverse real-world tasks demonstrate that PhysWorld substantially improves manipulation accuracy compared to previous approaches. Visit \href{https://pointscoder.github.io/PhysWorld_Web/}{the project webpage} for details.


A unified physics-informed generative operator framework for general inverse problems

arXiv.org Artificial Intelligence

Solving inverse problems governed by partial differential equations (PDEs) is central to science and engineering, yet remains challenging when measurements are sparse, noisy, or when the underlying coefficients are high-dimensional or discontinuous. Existing deep learning approaches either require extensive labeled datasets or are limited to specific measurement types, often leading to failure in such regimes and restricting their practical applicability. Here, a novel generative neural operator framework, IGNO, is introduced to overcome these limitations. IGNO unifies the solution of inverse problems from both point measurements and operator-valued data without labeled training pairs. This framework encodes high-dimensional, potentially discontinuous coefficient fields into a low-dimensional latent space, which drives neural operator decoders to reconstruct both coefficients and PDE solutions. Training relies purely on physics constraints through PDE residuals, while inversion proceeds via efficient gradient-based optimization in latent space, accelerated by an a priori normalizing flow model. Across a diverse set of challenging inverse problems, including recovery of discontinuous coefficients from solution-based measurements and the EIT problem with operator-based measurements, IGNO consistently achieves accurate, stable, and scalable inversion even under severe noise. It consistently outperforms the state-of-the-art method under varying noise levels and demonstrates strong generalization to out-of-distribution targets. These results establish IGNO as a unified and powerful framework for tackling challenging inverse problems across computational science domains.