"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
Publications
581 results for Accelerated Discovery
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
First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD
- Valery Weber
- Cristiano Malossi
- et al.
- 2016
- ISC 2016
Enhanced MPSM3 for Applications to Quantum Biological Simulations
- A.V. Pozdneev
- Valéry Weber
- et al.
- 2016
- SC 2016
Characterization of Vanadium Species in Mixed Chloride-Sulfate Solutions: An Ab Initio Metadynamics Study
- Marta Bon
- Teodoro Laino
- et al.
- 2016
- Journal of Physical Chemistry C
Predicting Drug-Drug Interactions Through Similarity-Based Link Prediction Over Web Data
- Achille Fokoue
- Oktie Hassanzadeh
- et al.
- 2016
- WWW 2016
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay
- Valéry Weber
- Teodoro Laino
- et al.
- 2015
- JCTC
Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium-Sulfur Batteries
- Valéry Weber
- Teodoro Laino
- et al.
- 2015
- Journal of Physical Chemistry C