Learning Arrow Pushing for Reaction Space Prediction and Exploration

Kye Sung Park, Shuan Chen, Taewan Kim, Jason Hein, K. Barry Sharpless, Sunkyu Han, Yousung Jung

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: reaction prediction, reaction mechanism, arrow-pushing, GNN

TL;DR: By explicitly modeling discrete electron-flow events rather than just mapping reactants to products, our model Reactron achieves superior, mechanistically interpretable reaction prediction and enables large-scale, automated reaction discovery.

Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.

Submission Number: 383