Publications

528 results for Accelerated Discovery

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
Data-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.
Mapping the space of chemical reactions using attention-based neural networks
- - Philippe Schwaller
  - Daniel Probst
  - et al.
- 2021
- Nature Machine Intelligence
Operational Coupled Modelling to Assess Water Quality in Lake Watersheds in Upstate New York
- - Lloyd Treinish
  - Campbell Watson
  - et al.
- 2021
- AMS Annual Meeting 2021
Neural machine translation for conditional generation of novel procedures
- - Joppe Geluykens
  - Sandra Mitrovic
  - et al.
- 2021
- HICSS 2021
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models
- - Vijil Chenthamarakshan
  - Payel Das
  - et al.
- 2020
- NeurIPS 2020
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- - Philippe Schwaller
  - Alain Vaucher
  - et al.
- 2020
- NeurIPS 2020
Completion of partial reaction equations
- - Alain Vaucher
  - Philippe Schwaller
  - et al.
- 2020
- NeurIPS 2020
Characterizing the Latent Space of Molecular Deep Generative Models with Persistent Homology Metrics
- - Yair Schiff
  - Payel Das
  - et al.
- 2020
- NeurIPS 2020