Computational Evolution Of New Catalysts For The Morita–Baylis–Hillman Reaction**

We present a de novo discovery of an efficient catalyst the Morita–Baylis–Hillman (MBH) reaction by searching chemical space for molecules that lower estimated barrier rate-determining step using genetic algorithm (GA) starting from randomly selected tertiary amines. identify 435 candidates, virtually all which contain azetidine N as catalytically active site, is discovered GA. Two are further study based on their predicted synthetic accessibility and have barriers than known catalyst. Azetidines not been used catalysts MBH reaction. One suggested successfully synthesized showed eightfold increase in activity over commonly believe this first experimentally verified generative model.