Microsoft Research open-sources RetroChimera, a retrosynthesis model published in Nature

Microsoft Research published RetroChimera, a retrosynthesis framework that combines the R-SMILES 2 Transformer model and the NeuralLoc graph neural network through learned ensembling to propose synthesis routes for small molecules.

In blind tests, PhD-level chemists preferred its individual reaction predictions over those from preceding models and recorded literature reactions.

The implementation and weights are open-sourced for researchers developing new medicinal molecules and materials.