Reaction classification and yield prediction using the differential reaction fingerprint DRFP
- Daniel Probst
- Philippe Schwaller
- et al.
- 2022
- Digital Discovery
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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20 results for Philippe Schwaller
Predicting enzymatic reactions with a molecular transformer
- David Kreutter
- Philippe Schwaller
- et al.
- 2021
- Chemical Science
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
- Philippe Schwaller
- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
- Philippe Schwaller
- Théophile Gaudin
- et al.
- 2018
- Chemical Science
SELFIES and the future of molecular string representations
- Mario Krenn
- Qianxiang Ai
- et al.
- 2022
- Patterns
Machine intelligence for chemical reaction space
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2022
- WIREs Computational Molecular Science
How AI for synthesis can help tackle challenges in molecular discovery
- Amol Thakkar
- Philippe Schwaller
- 2021
- Chimia
Prediction of chemical reaction yields using deep learning
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2021
- Machine Learning: Science and Tech.
Exploring chemical space using natural language processing methodologies for drug discovery
- Hakime Öztürk
- Arzucan Özgür
- et al.
- 2020
- Drug Discovery Today
Data-driven Chemical Reaction Prediction and Retrosynthesis
- Vishnu H. Nair
- Philippe Schwaller
- et al.
- 2019
- Chimia