Exploring chemical space using natural language processing methodologies for drug discovery
- Hakime Öztürk
- Arzucan Özgür
- et al.
- 2020
- Drug Discovery Today
Review
Publications
620 results for Accelerated Discovery
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
- Philippe Schwaller
- Riccardo Petraglia
- et al.
- 2020
- Chemical Science
PaperComparison 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
PaperFPGA Accelerated Analysis of Boolean Gene Regulatory Networks
- 2019
- IEEE/ACM TCBB
PaperMolecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
- Philippe Schwaller
- Teodoro Laino
- et al.
- 2019
- ACS Central Science
PaperDoping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations
- Matthieu Mottet
- Aris Marcolongo
- et al.
- 2019
- Physical Review Materials
PaperData-driven Chemical Reaction Prediction and Retrosynthesis
- Vishnu H. Nair
- Philippe Schwaller
- et al.
- 2019
- Chimia
PaperSemiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors
- Federico Zipoli
- M. Hijazi
- et al.
- 2018
- IBM J. Res. Dev
PaperAccelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions
- Flaviu Cipcigan
- Anna Paola Carrieri
- et al.
- 2018
- Journal of Chemical Physics
Paper"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
Paper