Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention

High Resolution Image Download MS PowerPoint Slide As a fundamental problem in chemistry, retrosynthesis aims at designing reaction pathways and intermediates for a target compound. The goal of artificial intelligence (AI)-aided retrosynthesis is to automate this process by learning from the previous chemical reactions to make new predictions. Although several models have demonstrated their potentials for automated retrosynthesis, there is still a significant need to further enhance the prediction accuracy to a more practical level. Here we propose a local retrosynthesis framework called LocalRetro, motivated by the chemical intuition that the molecular changes occur mostly locally during the chemical reactions. This differs from nearly all existing retrosynthesis methods that suggest reactants based on the global structures of the molecules, often containing fine details not directly re…