FPGA Accelerated Analysis of Boolean Gene Regulatory Networks
- 2019
- IEEE/ACM TCBB
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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
- 2018
- Journal of Chemical Physics
"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
Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and: In situ analysis
- Fabio Jonas Oldenburg
- Marta Bon
- et al.
- 2018
- Physical Chemistry Chemical Physics
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
- Ali Kachmar
- Marcelo Carignano
- et al.
- 2017
- ChemSusChem
Unraveling the Interaction Mechanism between Amidoxime Groups and Vanadium Ions at Various pH Conditions
- Olga Nibel
- Marta Bon
- et al.
- 2017
- Journal of Physical Chemistry C