Evaluating the roughness of structure-property relationships using pretrained molecular representations
- David E. Graff
- Edward O. Pyzer-Knapp
- et al.
- 2023
- Digital Discovery
Paper
Publications
16 results at Digital Discovery
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
- Alessandra Toniato
- Jan P. Unsleber
- et al.
- 2023
- Digital Discovery
PaperDesigning catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions
- Oliver Schilter
- Alain Vaucher
- et al.
- 2023
- Digital Discovery
PaperChemical representation learning for toxicity prediction
- Jannis Born
- Greta Markert
- et al.
- 2023
- Digital Discovery
PaperEnhancing diversity in language based models for single-step retrosynthesis
- Alessandra Toniato
- Alain C. Vaucher
- et al.
- 2023
- Digital Discovery
PaperReaction classification and yield prediction using the differential reaction fingerprint DRFP
- Daniel Probst
- Philippe Schwaller
- et al.
- 2022
- Digital Discovery
Paper