Completion of partial reaction equations
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2020
- NeurIPS 2020
Publications
147 results for Teodoro Laino
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2020
- NeurIPS 2020
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
- Giorgio Pesciullesi
- Philippe Schwaller
- et al.
- 2020
- Nature Communications
Chemistry puppeteer: Enhancing the diversity of retrosynthetic predictions
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2020
- ACS Fall 2020
Reaction Transformers for Fingerprints, Classification and Atom-Mapping
- Philippe Schwaller
- Daniel Probst
- et al.
- 2020
- ACS Fall 2020
Automated extraction of chemical synthesis actions from experimental procedures
- Alain C. Vaucher
- Federico Zipoli
- et al.
- 2020
- Nature Communications
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- Thomas D. Kühne
- Marcella Iannuzzi
- et al.
- 2020
- Journal of Chemical Physics
Exploring chemical space using natural language processing methodologies for drug discovery
- Hakime Öztürk
- Arzucan Özgür
- et al.
- 2020
- Drug Discovery Today
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
- Philippe Schwaller
- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
- Tobias Binninger
- Aris Marcolongo
- et al.
- 2020
- Journal of Materials Chemistry A