2606.19152
2026-06-18
cond-mat.mtrl-sci
cs.AI
交叉投稿
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces
AdsMind: 一种基于物理的多智能体系统,用于异质催化剂表面吸附构型的自校正发现
Zongmin Zhang, Yuyang Lou, Bowen Zhang, Junwu Chen, Ryo Kuroki, Xuan Vu Nguyen, Edvin Fako, Lixue Cheng, Philippe Schwaller
发表机构
*
Department of Computer Science
;
Engineering, Hong Kong University of Science
;
Department of Chemistry, Hong Kong University of Science
;
Laboratory of Artificial Chemical Intelligence (LIAC), EPFL, Lausanne, Switzerland
;
Platform Laboratory for Science \& Technology, Asahi Kasei Corporation, Tokyo, Japan
;
IAS Center for AI for Scientific Discoveries, Hong Kong University of Science
AI总结
提出AdsMind闭环多智能体框架,利用机器学习力场弛豫反馈实现吸附构型搜索的自主纠错,在基准测试中成功率高达100%和98.8%,且仅需少量弛豫步骤,显著优于启发式枚举和单次方法。