Catalyst-Agent: Autonomous heterogeneous catalyst screening with an LLM Agent
Researchers have developed Catalyst-Agent, an AI system designed to autonomously screen for novel catalysts. This LLM-powered agent utilizes material databases and computational models to suggest structural modifications and calculate adsorption energies. Tested on key reactions like ORR, NRR, and CO2RR, Catalyst-Agent demonstrated a success rate of 33-41% and converged on successful materials within 1-4 trials on average, showcasing the potential of AI agents in accelerating scientific discovery. AI
IMPACT Accelerates scientific discovery by automating complex material screening processes.