Microsoft releases RetroChimera for retrosynthesis prediction
Microsoft Research has published and open-sourced RetroChimera, a new framework for retrosynthesis prediction that combines two complementary models to propose high-quality synthesis routes. The system integrates R-SMILES 2, a Transformer-based de-novo model, with NeuralLoc, a graph neural network (GNN) based model, using a learned ensembling strategy to rank predictions.