The paper investigates whether machine learning models can uncover physical patterns in atomistic data without relying on traditional physics-based inductive biases such as geometric locality or graph structures. By training a general-purpose architecture on molecular simulation data, the authors demonstrate that the model autonomously learns interatomic interaction strengths resembling classical electrostatics and identifies interaction cutoffs aligned with established physical models. The study also reports predictable neural scaling behavior and competitive accuracy on certain metrics compared to physics-informed architectures, suggesting that explicit priors may only be necessary when empirically justified.
By Tobias Kreiman, Yutong Bai, Fadi Atieh, Elizabeth Weaver, Eric Qu, Aditi S. Krishnapriyan
arXiv:2607. 10285v1 Announce Type: new Abstract: We study how unsupervised autoencoders trained on microscopic spin configurations from the Ising model learn macroscopic, theory-relevant variables underlying the data-generating process.
By Max Weinmann, Miriam Klopotek
arXiv:2606. 11831v1 Announce Type: cross Abstract: Neural relational inference (NRI) methods discover interaction graphs from trajectories through variational reasoning on discrete potential edges.
By Qi Shao, Hao Guo, Jiawen Chen, Duxin Chen, Wenwu Yu
arXiv:2608. 07161v1 Announce Type: cross Abstract: Simulating complex fluid flows requires capturing full equilibrium distributions rather than just mean trajectories, yet high-fidelity solvers remain computationally prohibitive.
By Shentong Mo, Guolin Ke
arXiv:2607. 00170v1 Announce Type: cross Abstract: Thermodynamic computing devices based on the Ising model show great promise for low-power AI inference and edge computing, but scalable methods for training large models for such hardware remain limited.
By Andrew G. Moore
Thermodynamic computing devices based on the Ising model show great promise for low-power AI inference and edge computing, but scalable methods for training large models for such hardware remain limited. Prior theory shows that the time-averaged behavior of high-temperature Gibbs-sampled Ising systems can implement feed-forward neural inference.
arXiv:2508. 18173v2 Announce Type: replace Abstract: The discovery of symbolic governing equations is a central goal in science; yet, it remains challenging particularly for graph dynamical systems, where the network topology further shapes the system behavior.
By Riccardo Cappi, Paolo Frazzetto, Nicol\`o Navarin, Alessandro Sperduti
arXiv:2608. 11435v1 Announce Type: new Abstract: Forward and inverse modeling of parametric dynamical systems requires surrogate models that are not only accurate for state prediction, but also informative for parameter calibration.
By Qiyao Zhou, Xujia Zhu, Pierre Joli, Yu Cong, Sibo Cheng
Energy-Based Models (EBMs) provide an interpretable framework for generative modeling of scientific data, but poor Markov Chain Monte Carlo mixing often limits their reliability. We introduce a training algorithm based on Parallel Trajectory Tempering (PTT), which exploits the continuity of the optimization path to maintain equilibrium sampling throughout learning.
arXiv:2608. 07648v1 Announce Type: cross Abstract: Sampling high-dimensional probability distributions is a central task in scientific computing, with applications ranging from Bayesian inference to statistical physics and molecular simulation.
By Marylou Gabri\'e
The paper introduces MS‑WDRO, a multi‑source Wasserstein distributionally robust optimization framework for reconstructing complex network topologies from scarce target‑domain data and abundant heterogeneous source data. It fuses sources via a weighted Wasserstein barycenter, builds an ambiguity set around it, and solves a regularized Laplacian estimator using a provably convergent ADMM scheme. The authors provide finite‑sample guarantees, demonstrate that naive aggregation is suboptimal, and show through experiments on synthetic data and the ABIDE I neuroimaging dataset that MS‑WDRO outperforms seven baselines in graph recovery, sample efficiency, and diagnostic utility, especially when target samples are limited.
By Chuansen Peng, Yifan Xia, Jinshan Zhong, Xiaojing Shen
arXiv:2607. 27077v1 Announce Type: new Abstract: Energy-Based Models (EBMs) provide an interpretable framework for generative modeling of scientific data, but poor Markov Chain Monte Carlo mixing often limits their reliability.
By Nicolas B\'ereux, Aur\'elien Decelle, Cyril Furtlehner, Beatriz Seoane