cond-mat.mtrl-sci · 2026-07-21 · No. 60

Materials Science, 2026-07-21.

1 new papers in cond-mat.mtrl-sci. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    Chemical filters for ultra-high-throughput materials screening and generation

    Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park, Anthony Onwuli, Masahiro Negishi, Aron Walsh

    cond-mat.mtrl-sci · cs.AI · cs.LG

    Generative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compositions remain implausible, violating established chemical principles, which limits the reliability and interpretability of generative materials design. Here, we introduce a chemical validity operator that recasts heuristic chemical rules as a configurable...

    arxiv.org/abs/2607.17910 · PDF

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