RetroChimera

RetroChimera is a model that takes as input a product molecule that one wants to synthesize (encoded as a SMILES string), and produces several potential chemical reactions which could be used to produce that input molecule. Each reaction is represented as a group of ingredients (reactant molecules), with those molecules again represented each by a SMILES string.

• Developed by: Microsoft Research AI for Science
• Model type: Chemical Reaction Prediction Model
• Language(s): Python
• License: MIT
• Model Repository: microsoft/retrochimera
• Paper: Chemist-aligned retrosynthesis by ensembling diverse inductive bias models