2 papers
physics.chem-ph2026
Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses
Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal +7
Catalysts are essential for sustainable chemical manufacturing, yet discovering novel architectures remains a bottleneck dominated by trial-and-error experimentation and computatio…
physics.chem-ph2024
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback
Henry W. Sprueill, Carl Edwards, Khushbu Agarwal +6
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 co…