Jul 2026
Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses
A human-AI co-thinking framework that enforces network invariance to extract testable hypotheses from complex chemical graphs and guided the prospective synthesis of a copper-iron oxide catalyst demonstrating a threefold increase in acetate selectivity over matched Cu-rich baselines.
Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal et al.
· arXiv.org · 0 citations