Microsoft open-sources RetroChimera retrosynthesis model in a paper published in Nature
Improving synthesis prediction of small molecules at scale with RetroChimera
What happened
Microsoft has published RetroChimera, a retrosynthesis-prediction framework, in Nature and open-sourced its implementation and weights. It combines the Transformer model R-SMILES 2 with the GNN model NeuralLoc, using a learned ensemble to rerank their predictions and performing strongly on both common and rare reaction types. In blind tests, chemists preferred its single-step reaction predictions. It found complete routes for nine of ten challenging targets, compared with five for a de novo model, four for an editing model, and two for NeuralSym.
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