Predicting Enantioselectivity of Ruthenium-Catalyzed Ketone Hydrogenation with 3D Structure-Based Deep Learning

We report machine-learning (ML) models that predict with high accuracy the enantioselectivity of ketone hydrogenation with Noyori-type diphosphine-diamine catalysts. To mitigate bias in published data, we combined a data set curated from the literature with >1,000 examples from our own high-throu