Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps
- Edward Pyzer-Knapp
- Linjiang Chen
- et al.
- 2021
- Science Advances
Paper
Publications
635 results for Accelerated Discovery
Fold2Seq: A Joint Sequence(1D)-Fold(3D) Embedding-based Generative Model for Protein Design
- Yue Cao
- Payel Das
- et al.
- 2021
- ICML 2021
Conference paperInferring experimental procedures from text-based representations of chemical reactions
- Alain C. Vaucher
- Philippe Schwaller
- et al.
- 2021
- Nature Communications
PaperExtraction of organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- Science Advances
PaperTransformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- ACS Spring 2021
TalkLearning from literature-extracted synthesis actions for organic synthesis
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2021
- ACS Spring 2021
TalkPrediction of chemical reaction yields using deep learning
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2021
- Machine Learning: Science and Tech.
PaperUnassisted noise reduction of chemical reaction datasets
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2021
- Nature Machine Intelligence
PaperData-driven molecular design for discovery and synthesis of novel ligands: A case study on SARS-CoV-2
- Jannis Born
- Matteo Manica
- et al.
- 2021
- Machine Learning: Science and Tech.
PaperMapping the space of chemical reactions using attention-based neural networks
- Philippe Schwaller
- Daniel Probst
- et al.
- 2021
- Nature Machine Intelligence
Paper