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.
Publications
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496 results for Accelerated Discovery
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
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
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2020
- NeurIPS 2020
User Centric Genomics Infrastructure: trends and technologies
- 2020
- Genome
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
- Giorgio Pesciullesi
- Philippe Schwaller
- et al.
- 2020
- Nature Communications