arXiv Machine Learning By Michael Chertkov, Hamidreza Behjoo, Sungsoo Ahn

Sampling Decisions: Exact Path-Space Control for Physics-Informed Generative Sampling

Read the original on arXiv Machine Learning →

arXiv:2503. 14549v4 Announce Type: replace Abstract: Scientific generative models must turn tractable local decisions into globally correlated samples that respect physical constraints.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv Machine Learning.

arXiv Machine Learning
Sep 4

Generative Nested Sampling of Atomistic Thermodynamic Landscapes

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