arXiv:2605.25107v1 Announce Type: cross Abstract: Existing work on population dynamics inference often focuses on flows arising from vector fields that are the gradients of scalar potentials. Among all admissible flows that are compatible with the population dynamics, gradient flows are optimal in a specific sense: they minimize kinetic energy. The selection of fields based on different criteria corresponds to a gauge freedom when determining population dynamics, which we leverage in this work. We propose Non-Gradient Inference Flows (NGIF), an algorithm to infer non-gradient population dynamics using a weak formulation of the continuity equation. This allows us to parameterize general vector fields and choose other selection criteria beyond minimal kinetic energy. We demonstrate on a variety of low- and high-dimensional physics problems that this more general approach improves distributional accuracy over gradient-restricted baselines and better captures non-potential transport.

arXiv:2605.25413v1 Announce Type: cross Abstract: Neural operators learn mappings from function-dependent inputs to solutions, providing an effective framework for solving partial differential equations (PDEs). For time-dependent PDEs, existing methods typically perform long-horizon prediction through autoregressive rollout directly in high-dimensional physical field spaces, where each predicted state is recursively fed back as the input for the next step. Although effective for short-term prediction, this autoregressive rollout and the lack of continuous-time modeling lead to progressive error accumulation over long-horizon rollouts. In this work, we propose Autoregression-Free Neural Operators (AFNO), which map the time evolution of PDEs into a latent space and model continuous-time vector fields within it. AFNO uses flow matching to learn the latent vector field, thereby enabling continuous evolution over extended horizons, avoiding autoregressive rollout and capturing dynamics under varying parameter configurations through explicit conditioning on physical parameters. Theoretical analysis and extensive experiments on six PDEs demonstrate that AFNO improves long-horizon prediction stability and consistently reduces rollout errors compared with the baselines.

arXiv:2502.01397v3 Announce Type: replace-cross Abstract: Graph Neural Networks (GNNs) have been proposed as a tool for learning sparse matrix preconditioners, which are key components in accelerating linear solvers. We present theoretical and empirical evidence that message-passing GNNs are fundamentally incapable of approximating sparse triangular factorizations for classes of matrices for which high-quality preconditioners exist but require non-local dependencies. To illustrate this, we construct a set of baselines using both synthetic matrices and real-world examples from the SuiteSparse collection. Across a range of GNN architectures, including Graph Attention Networks and Graph Transformers, we observe low cosine similarity ($\leq0.7$ in key cases) between predicted and reference factors. Our theoretical and empirical results suggest that architectural innovations beyond message-passing are necessary for applying GNNs to scientific computing tasks such as matrix factorization. Moreover, experiments demonstrate that overcoming non-locality alone is insufficient. Tailored architectures are necessary to capture the required dependencies since even a completely non-local Global Graph Transformer fails to match the proposed baselines.

arXiv:2603.08304v1 Announce Type: cross Abstract: This work addresses the accurate and efficient simulation of physical phenomena governed by parametric Partial Differential Equations (PDEs) characterized by varying boundary conditions, where parametric instances modify not only the physics of the problem but also the imposition of boundary constraints on the computational domain. In such scenarios, classical Galerkin projection-based reduced order techniques encounter a fundamental bottleneck. Parametric boundaries typically necessitate a re-formulation of the discrete problem for each new configuration, and often, these approaches are unsuitable for real-time applications. To overcome these limitations, we propose a novel methodology based on Graph-Instructed Neural Networks (GINNs). The GINN framework effectively learns the mapping between the parametric description of the computational domain and the corresponding PDE solution. Our results demonstrate that the proposed GINN-based models, can efficiently represent highly complex parametric PDEs, serving as a robust and scalable asset for several applied-oriented settings when compared with fully connected architectures.

arXiv:2505.18362v3 Announce Type: replace-cross Abstract: We develop a general theoretical framework for optimal probability density control on standard measure spaces, aimed at addressing large-scale multi-agent control problems. In particular, we establish a maximum principle (MP) for control problems posed on infinite-dimensional spaces of probability distributions and control vector fields. We further derive the Hamilton--Jacobi--Bellman equation for the associated value functional defined on the space of probability distributions. Both results are presented in a concise form and supported by rigorous mathematical analysis, enabling efficient numerical treatment of these problems. Building on the proposed MP, we introduce a scalable numerical algorithm that leverages deep neural networks to handle high-dimensional settings. The effectiveness of the approach is demonstrated through several multi-agent control examples involving domain obstacles and inter-agent interactions.

arXiv:2602.07970v3 Announce Type: replace-cross Abstract: Partial Differential Equations are precise in modelling the physical, biological and graphical phenomena. However, the numerical methods suffer from the curse of dimensionality, high computation costs and domain-specific discretization. We aim to explore pros and cons of different PDE solvers, and apply them to specific scientific simulation problems, including forwarding solution, inverse problems and equations discovery. In particular, we extend the recent CNF (NeurIPS 2023) framework solver to coupled and non-linear settings, together with down-stream applications. The outcomes include implementation of selected methods, self-tuning techniques, evaluation on benchmark problems and a comprehensive survey of neural PDE solvers and scientific simulation applications.

arXiv:2603.01731v2 Announce Type: replace-cross Abstract: Many physical and engineering systems require solving direct problems to predict behavior and inverse problems to determine unknown parameters from measurement. In this work, we study both aspects for systems governed by differential equations, contrasting well-established numerical methods with new AI-based techniques, specifically Physics-Informed Neural Networks (PINNs). We first analyze the logistic differential equation, using its closed-form solution to verify numerical schemes and validate PINN performance. We then address the Porous Medium Equation (PME), a nonlinear partial differential equation with no general closed-form solution, building strong solvers of the direct problem and testing techniques for parameter estimation in the inverse problem. Our results suggest that PINNs can closely estimate solutions at competitive computational cost, and thus propose an effective tool for solving both direct and inverse problems for complex systems.

arXiv:2505.08783v2 Announce Type: replace-cross Abstract: Partial differential equations (PDEs) are fundamental to modeling physical systems, yet solving them remains a complex challenge. Traditional numerical solvers rely on expert knowledge to implement and are computationally expensive, while neural-network-based solvers require large training datasets and often lack interpretability. In this work, we frame PDE solving as a code generation task and introduce CodePDE, the first inference framework for generating PDE solvers using large language models (LLMs). With CodePDE, we present a thorough evaluation on critical capacities of LLM for PDE solving: reasoning, debugging, self-refinement, and test-time scaling. CodePDE shows that, with advanced inference-time algorithms and scaling strategies, LLMs can achieve strong performance across a range of representative PDE problems. We also identify novel insights into LLM-driven solver generation, such as trade-offs between solver reliability and sophistication, design principles for LLM-powered PDE solving agents, and failure modes for LLM on hard tasks. These insights offer guidance for building more capable and reliable LLM-based scientific engines.

arXiv:2506.08604v4 Announce Type: replace-cross Abstract: Physics-constrained generative modeling aims to produce high-dimensional samples that are both physically consistent and distributionally accurate, a task that remains challenging due to often conflicting optimization objectives. Recent advances in flow matching and diffusion models have enabled efficient generative modeling, but integrating physical constraints often degrades generative fidelity or requires costly inference-time corrections. Our work is the first to recognize the trade-off between distributional and physical accuracy. Based on the insight of inherently conflicting objectives, we introduce Physics-Based Flow Matching (PBFM) a method that enforces physical constraints at training time using conflict-free gradient updates and unrolling to mitigate Jensen's gap. Our approach avoids manual loss balancing and enables simultaneous optimization of generative and physical objectives. As a consequence, physics constraints do not impede inference performance. We benchmark our method across three representative PDE benchmarks. PBFM achieves a Pareto-optimal trade-off, competitive inference speed, and generalizes to a wide range of physics-constrained generative tasks, providing a practical tool for scientific machine learning. Code and datasets available at https://github.com/tum-pbs/PBFM.