Data-Driven Prediction of Enantioselectivity for the Sharpless Asymmetric Dihydroxylation: Model Development and Experimental Validation
Blake E. Ocampo, Bilal Altundas, Matthew J. Bock, Sara Feiz, Scott E. Denmark · ACS Central Science · 2025
values ≥ 0.7 and mean absolute errors (MAE) ≤ 0.3 kcal/mol. The features of alkenes contributing to model performance were assessed with SHapley Additive exPlanations (SHAP) analysis to gather insight into factors underlying predictions. Experimental validation demonstrated that the models could achieve meaningful predictions on out-of-sample alkenes.