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
Publications
3524 results for Materials Discovery
Nano-Material Configuration Design with Deep Surrogate Langevin Dynamics
- Thanh V. Nguyen
- Youssef Mroueh
- et al.
- 2020
- ICLR 2020
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
Multi-label patent categorization with non-local attention-based graph convolutional network
- Pingjie Tang
- Meng Jiang
- et al.
- 2020
- AAAI 2020
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
Molecular Hypergraph Grammar with Its Application to Molecular Optimization
- Hiroshi Kajino
- 2019
- ICML 2019
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
CMP Challenges for Advanced Technology Nodes
- John H Zhang
- Haigou Huang
- et al.
- 2017
- MRS Advances
Simplified formation process for Cu2ZnSnS4-based solar cells
- Dominik M. Berg
- Alexandre Crossay
- et al.
- 2014
- Thin Solid Films