physics.chem-ph · 2026-07-30 · No. 69

Chemical Physics, 2026-07-30.

1 new papers in physics.chem-ph. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    Using large language models to probe the limits of atom-centered structural descriptors

    Michelangelo Domina, Michele Ceriotti

    physics.chem-ph · cs.LG

    Mapping an atomic structure to a compact set of geometric descriptors is an essential step in any machine-learning application to atomic-scale modeling. A powerful and widely-used approach can be understood as a discretization of the histogram of pair distances, triangles, etc., that results in a hierarchy of symmetry-invariant atom-centered descriptors. Unfortunately, the lower rungs on this hierarchy (two, three, four-neighbor clusters)...

    arxiv.org/abs/2607.26984 · PDF

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