Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- ACS Spring 2021
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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4 results for Jean-Louis Reymond
Low-data regime yield predictions with uncertainty estimation using deep learning approaches
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2021
- ACS Fall 2021
Reaction Transformers for Fingerprints, Classification and Atom-Mapping
- Philippe Schwaller
- Daniel Probst
- et al.
- 2020
- ACS Fall 2020
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2020
- NeurIPS 2020