Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

• Philippe Schwaller,
• Teodoro Laino,
• Théophile Gaudin,
• Peter Bolgar,
• Christopher A. Hunter,
• Costas Bekas,
• Alpha A. Lee

Affiliations

Philippe Schwaller

IBM Research – Zurich, Rüschlikon, Switzerland

Teodoro Laino

IBM Research – Zurich, Rüschlikon, Switzerland

Théophile Gaudin

IBM Research – Zurich, Rüschlikon, Switzerland

Peter Bolgar

Department of Chemistry, University of Cambridge, Cambridge, United Kingdom

Christopher A. Hunter

Department of Chemistry, University of Cambridge, Cambridge, United Kingdom

Costas Bekas

IBM Research – Zurich, Rüschlikon, Switzerland

Alpha A. Lee

Department of Physics, University of Cambridge, Cambridge, United Kingdom