EPFL（洛桑联邦理工学院）

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

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 纠错

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。

Comments 37 pages, 5 figures