The paper introduces NS‑Flows, a flow‑based nested sampling method that replaces Markov‑chain updates with a conditional normalizing flow trained on live sets. By applying this technique to a Lennard‑Jones particle system, the authors achieve over two orders of magnitude fewer energy evaluations and a roughly one‑third reduction in wall‑clock time compared to traditional nested sampling. The study also shows that the flow’s generation efficiency varies non‑monotonically along the annealing trajectory, providing a diagnostic of the system’s internal mode complexity and identifying liquid‑like ensembles as the most challenging for current flow architectures.
By Alessandro Coretti, Nico Unglert, Sebastian Falkner, Georg K. H. Madsen, Christoph Dellago
arXiv:2608. 12624v1 Announce Type: new Abstract: Structure-preserving machine learning embeds physical structure directly into model architectures, yet uncertainty quantification (UQ) for such hard-constrained models remains limited because standard UQ methods may violate the encoded admissibility conditions, require architectural modifications, or impose substantial computational costs.
By Zequn He, Celia Reina
arXiv:2608.31028v1 Announce Type: cross
Abstract: Scientific discovery often requires reasoning over competing hypotheses that are consistent with experimental observations. For mixed-variable and co...
By James Crowley, Faez Ahmed, Anton van Beek
arXiv:2606. 16073v1 Announce Type: new Abstract: Sampling from complex, unnormalized probability densities is a fundamental challenge in Bayesian inference and probabilistic modeling.
By Kirill Korolev, Nikita Morozov, Stepan Pavlenko, Esmeralda S. Whitammer, Sergey Samsonov
arXiv:2606. 09949v1 Announce Type: cross Abstract: Data-driven PDE surrogates are trained with data produced by numerical PDE solvers.
By Pierre Cesar (DATAMOVE), Sofya Dymchenko (DATAMOVE), Abhishek Purandare (DATAMOVE), Bruno Raffin (DATAMOVE)
arXiv:2606. 23838v1 Announce Type: new Abstract: When two or more parameters or labels produce similar data, they are degenerate, or hard to distinguish.
By T. Lucas Makinen, Deaglan J. Bartlett, Niall Jeffrey, Benjamin D. Wandelt
arXiv:2606. 11650v1 Announce Type: new Abstract: Recent advances in scientific machine learning provide a means of near-real-time solution to partial differential equations (PDEs), but lack the theoretical underpinnings of conventional simulators that support contemporary verification and validation.
By Handi Zhang, Adrienne M. Propp, Brooks Kinch, Houman Owhadi, Nathaniel Trask
arXiv:2512. 18454v3 Announce Type: replace Abstract: Predictive machine learning models generally excel on in-distribution data, but their performance degrades on out-of-distribution (OOD) inputs.
By David Graber, Victor Armegioiu, Rebecca Buller, Siddhartha Mishra
arXiv:2606. 27029v2 Announce Type: replace Abstract: Hamiltonian Neural Networks (HNNs) integrate physical priors into neural models by learning a system's Hamiltonian, improving generalization and sample efficiency.
By Harsh Choudhary, Vyacheslav Kungurtsev, Chandan Gupta, Melvin Leok, Georgios Korpas
SimCast‑S2S is a generative latent‑diffusion model designed for probabilistic subseasonal‑to‑seasonal precipitation forecasting. It tackles three key challenges: it uses a diffusion pipeline to capture uncertainty, operates in a compact latent space to enable efficient large‑ensemble generation, and leverages transfer learning with low‑rank adaptation to train on limited reanalysis data after pretraining on climate simulations. The model outperforms deep‑learning baselines and competes with, or surpasses, operational systems such as the ECMWF‑S2S baseline without requiring extensive post‑processing.
By Hiep V. Dang, Antonios Mamalakis
arXiv:2606. 14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings.
By Dominik Geng, Florian Graf, Martin Uray, Roland Kwitt
arXiv:2609.22663v1 Announce Type: cross
Abstract: Molecular systems have many degrees of freedom, but their metastable behavior can often be described by a few collective variables. Identifying these...
By Venkata Sai Sreyas Adury (Chemical Physics Program and Institute for Physical Science and Technology, University of Maryland), Pratyush Tiwary (Biophysics Program and Institute for Physical Science and Technology, University of Maryland, Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, University of Maryland Institute for Health Computing, Bethesda, USA)