fig7

Figure 7. LLMs and AI agent for the microscopic mechanisms. (A) Mean absolute SHAP values for the most important features identified by the Random Forest model. Reproduced from reference^[93] under CC BY 4.0 License; (B) The Catalysis AI Agent framework design. Reproduced from reference^[94] under CC BY 4.0 License; (C) The energetic descriptor based on the adsorption-energy difference of CO or CHO between the dopant site (M) and the neighboring Cu1 site. Reproduced from reference^[94] under CC BY 4.0 License. LLMs: Large language models; AI: artificial intelligence; SHAP: Shapley additive explanations; DFT: density functional theory; SAA: single-atom alloy.