Machine Learning Approach for Prediction of Reaction Yield with Simulated Catalyst Parameters

Prediction of reaction yields by machine learning approach is demonstrated in tungsten-catalyzed epoxidation of alkenes. The various electronic and vibrational parameters of the phosphonic acids are collected by DFT simulation, and chosen by LASSO as the essential parameters for prediction of the reaction yields. With the trained model, we can predict yields of the reaction with unverified phosphonic acids with an error of 26%.