AdsMind is a closed-loop multi-agent system that uses machine learning force fields and feedback to correct errors in adsorption configuration searches on catalyst surfaces. It achieves 100% and 98.8% success rates on AA20 and OCD-GMAE62 benchmarks, reduces energy dispersion by 14-fold compared to baselines, and maintains correct adsorption-energy signs in DFT validation, outperforming open-loop LLM agents.
AdsMind: Physics-Grounded Multi-Agent System for Adsorption Discovery
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