Mechanistic Reaction Prediction via Discrete Flow Matching on Graph-Structured Electron Occupation

Chemical reactions are fundamentally transformations in electron space, yet most machine learning approaches model them either through \textit{de novo} generation of product molecules or through heuristic graph edits that operate directl…

Chemical reactions are fundamentally transformations in electron space, yet most machine learning approaches model them either through \textit{de novo} generation of product molecules or through heuristic graph edits that operate directly on molecular topology. We introduce…