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News/Inverse design of bespoke interatomic potentials via active learning by information-matching
arxiv
PublishedJuly 31, 2026 at 4:00 AM
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Inverse design of bespoke interatomic potentials via active learning by information-matching

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arXiv:2606.08148v2 Announce Type: replace-cross Abstract: Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expre

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