arXiv Machine Learning

Iterative Exact Discrete Guidance for Energy-Based Sampling

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