Chemistry puppeteer: Enhancing the diversity of retrosynthetic predictions
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2020
- ACS Fall 2020
Publications
3499 results for Materials Discovery
Reaction Transformers for Fingerprints, Classification and Atom-Mapping
- Philippe Schwaller
- Daniel Probst
- et al.
- 2020
- ACS Fall 2020
What can digitisation do for formulated product innovation and development?
- James L McDonagh
- William C. Swope
- et al.
- 2020
- Polymer International
Automated extraction of chemical synthesis actions from experimental procedures
- Alain C. Vaucher
- Federico Zipoli
- et al.
- 2020
- Nature Communications
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
- Clyde Fare
- Lukas Turcani
- et al.
- 2020
- Physical Chemistry Chemical Physics
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
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