Reaction classification and yield prediction using the differential reaction fingerprint DRFP
- Daniel Probst
- Philippe Schwaller
- et al.
- 2022
- Digital Discovery
Publications
6 results for Jean-Louis Reymond
Predicting enzymatic reactions with a molecular transformer
- David Kreutter
- Philippe Schwaller
- et al.
- 2021
- Chemical Science
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- Science Advances
Prediction of chemical reaction yields using deep learning
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2021
- Machine Learning: Science and Tech.
Mapping the space of chemical reactions using attention-based neural networks
- Philippe Schwaller
- Daniel Probst
- et al.
- 2021
- Nature Machine Intelligence
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
- Giorgio Pesciullesi
- Philippe Schwaller
- et al.
- 2020
- Nature Communications