no code implementations • NeurIPS Workshop AI4Scien 2021 • Andrea Byekwaso, Philippe Schwaller, Alain C. Vaucher, Alessandra Toniato, Teodoro Laino
In this work, we design an approach to provide this option by adapting a transformer-based model for single-step retrosynthesis.
1 code implementation • 9 Dec 2020 • Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
Organic reactions are usually assigned to classes containing reactions with similar reagents and mechanisms.
2 code implementations • 22 Nov 2018 • Nathan Brown, Marco Fiscato, Marwin H. S. Segler, Alain C. Vaucher
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles.