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Microsoft Research Open-Sources RetroChimera, an Ensemble Model for Retrosynthesis Prediction
Microsoft Research describes RetroChimera, a retrosynthesis framework published in Nature that ensembles a Transformer-based de-novo model (R-SMILES 2) with a graph neural network that selects reaction templates (NeuralLoc). A learned re-ranking strategy combines their complementary strengths, improving recall of rare reactions and alignment with expert chemists' preferences. In expert assessments, RetroChimera was accepted on nine of ten challenging targets versus fewer for baselines, and in bl
Why it matters: It gives chemists and AI researchers an openly available ensemble retrosynthesis model with published validation, potentially accelerating molecule synthesis planning.
Microsoft Researchretrosynthesissmall molecule synthesis