Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset

no code implementations • 7 Mar 2024 • Joonyoung F. Joung, Mun Hong Fong, Jihye Roh, Zhengkai Tu, John Bradshaw, Connor W. Coley

Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery.