Publications

531 results for Accelerated Discovery

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
FPGA Accelerated Analysis of Boolean Gene Regulatory Networks
- - Matteo Manica
  - Raphael Polig
  - et al.
- 2019
- IEEE/ACM TCBB
Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
- - Philippe Schwaller
  - Teodoro Laino
  - et al.
- 2019
- ACS Central Science
Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations
- - Matthieu Mottet
  - Aris Marcolongo
  - et al.
- 2019
- Physical Review Materials
Data-driven Chemical Reaction Prediction and Retrosynthesis
- - Vishnu H. Nair
  - Philippe Schwaller
  - et al.
- 2019
- Chimia
Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors
- - Federico Zipoli
  - M. Hijazi
  - et al.
- 2018
- IBM J. Res. Dev
Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions
- - Flaviu Cipcigan
  - Anna Paola Carrieri
  - et al.
- 2018
- Journal of Chemical Physics