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.

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