Low-data regime yield predictions with uncertainty estimation using deep learning approaches
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2021
- ACS Fall 2021
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496 results for Accelerated Discovery
Inferring missing molecules in incomplete chemical equations
- Alain Vaucher
- Philippe Schwaller
- 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
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
Prediction of chemical reaction yields using deep learning
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2021
- Machine Learning: Science and Tech.
Unassisted noise reduction of chemical reaction datasets
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2021
- Nature Machine Intelligence