Characterizing the Latent Space of Molecular Deep Generative Models with Persistent Homology Metrics
- Yair Schiff
- Payel Das
- et al.
- 2020
- NeurIPS 2020
Publications
580 results for Accelerated Discovery
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
Chemistry puppeteer: Enhancing the diversity of retrosynthetic predictions
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2020
- ACS Fall 2020
Reaction Transformers for Fingerprints, Classification and Atom-Mapping
- Philippe Schwaller
- Daniel Probst
- et al.
- 2020
- ACS Fall 2020
Automated extraction of chemical synthesis actions from experimental procedures
- Alain C. Vaucher
- Federico Zipoli
- et al.
- 2020
- Nature Communications
PaccMannRL on SARS-CoV-2: Designing antiviral candidates with conditional generative models
- Jannis Born
- Matteo Manica
- et al.
- 2020
- ICML 2020
Predicting Future Accident Risks of Older Drivers by Speech Data from a Voice-Based Dialogue System: A Preliminary Result
- 2020
- AHFE 2020
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- Thomas D. Kühne
- Marcella Iannuzzi
- et al.
- 2020
- Journal of Chemical Physics