On the automation of de-novo molecular design and chemical synthesis planning: A case study on SARS-CoV-2
- Jannis Born
- Matteo Manica
- et al.
- 2021
- ACS Fall 2021
Publications
528 results for Accelerated Discovery
POCSTagger: Identifying part-of-chemical-speech with transformers
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2021
- ACS Fall 2021
Inferring missing molecules in incomplete chemical equations
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2021
- ACS Fall 2021
Low-data regime yield predictions with uncertainty estimation using deep learning approaches
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2021
- ACS Fall 2021
Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps
- Edward Pyzer-Knapp
- Linjiang Chen
- et al.
- 2021
- Science Advances
Fold2Seq: A Joint Sequence(1D)-Fold(3D) Embedding-based Generative Model for Protein Design
- Yue Cao
- Payel Das
- et al.
- 2021
- ICML 2021
Inferring experimental procedures from text-based representations of chemical reactions
- Alain C. Vaucher
- Philippe Schwaller
- et al.
- 2021
- Nature Communications
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- Science Advances
Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- ACS Spring 2021
Learning from literature-extracted synthesis actions for organic synthesis
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2021
- ACS Spring 2021