Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions
- Philippe Schwaller
- Benjamin Hoover
- et al.
- 2021
- ACS Spring 2021
Talk
Publications
620 results for Accelerated Discovery
Learning 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
PaperOperational Coupled Modelling to Assess Water Quality in Lake Watersheds in Upstate New York
- Lloyd Treinish
- Campbell Watson
- et al.
- 2021
- AMS Annual Meeting 2021
Conference paperNeural machine translation for conditional generation of novel procedures
- Joppe Geluykens
- Sandra Mitrovic
- et al.
- 2021
- HICSS 2021
Conference paperCogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models
- Vijil Chenthamarakshan
- Payel Das
- et al.
- 2020
- NeurIPS 2020
Conference paperData augmentation strategies to improve reaction yield predictions and estimate uncertainty
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2020
- NeurIPS 2020
Workshop paper