PaperTransfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydratesGiorgio Pesciullesi, Philippe Schwaller, et al.Nature Communications
PaperMolecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction PredictionPhilippe Schwaller, Teodoro Laino, et al.ACS Central Science
PaperPredicting enzymatic reactions with a molecular transformerDavid Kreutter, Philippe Schwaller, et al.Chemical Science
PaperDesigning catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactionsOliver Schilter, Alain Vaucher, et al.Digital Discovery
