2024
CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback
Henry W. Sprueill, Carl Edwards, Khushbu Agarwal, Mariefel V Olarte, Udishnu Sanyal, Conrad Johnston +3
ICML 2024poster
The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic re…