cond-mat.mtrl-sci · 2026-06-18 · No. 27

Materials Science, 2026-06-18.

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

    AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces

    Zongmin Zhang, Yuyang Lou, Bowen Zhang, Junwu Chen, Ryo Kuroki, Xuan Vu Nguyen, Edvin Fako, Lixue Cheng, Philippe Schwaller

    cond-mat.mtrl-sci · cs.AI

    Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to...

    arxiv.org/abs/2606.19152 · PDF

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