Regio-MPNN: Predicting Regioselectivity for General Metal-Catalyzed Cross-Coupling Reactions using Chemical Knowledge Informed Message Passing Neural Network

As a fundamental problem in organic chemistry, synthesis planning aims at designing energy and cost-efficient reaction pathways for target compounds. In synthesis planning, it is crucial to understand regioselectivity, or the preference of a reaction over competing reaction sites. Precisely predicting regioselectivity enables early exclusion of unproductive reactions and paves... Show more