AI assisted design and synthesis of materials with targeted properties
- Victoria Piunova
- Dmitry Zubarev
- et al.
- 2021
- ACS Fall 2021
Publications
3524 results for Materials Discovery
Fold2Seq: A Joint Sequence(1D)-Fold(3D) Embedding-based Generative Model for Protein Design
- Yue Cao
- Payel Das
- et al.
- 2021
- ICML 2021
Reinforcement Learning with Logical Action-Aware Features for Polymer Discovery
- Sarathkrishna Swaminathan
- Dmitry Zubarev
- et al.
- 2021
- ICML 2021
Monitoring Solid-Phase Reactions in Self-Assembled Monolayers by Surface-Enhanced Raman Spectroscopy
- Dominik Scherrer
- David Vogel
- et al.
- 2021
- Angewandte Chemie - International Edition
High accuracy capillary network representation in digital rock reveals permeability scaling functions
- Rodrigo F. Neumann
- Mariane Barsi-Andreeta
- et al.
- 2021
- Scientific Reports
Inferring experimental procedures from text-based representations of chemical reactions
- Alain C. Vaucher
- Philippe Schwaller
- et al.
- 2021
- Nature Communications
Automated in silico screening of nanoporous materials for enhanced CO2 capture
- Rodrigo Neumann
- Fausto Martelli
- et al.
- 2021
- MRS Spring Meeting 2021
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- Science Advances
Learning from literature-extracted synthesis actions for organic synthesis
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2021
- ACS Spring 2021
Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- ACS Spring 2021