A physics-inspired approach to the understanding of molecular representations and models
- Luke Dicks
- David E. Graff
- et al.
- 2024
- MSDE
Publications
4 results for Connor W. Coley
Evaluating the roughness of structure-property relationships using pretrained molecular representations
- David E. Graff
- Edward O. Pyzer-Knapp
- et al.
- 2023
- Digital Discovery
Roughness of Molecular Property Landscapes and Its Impact on Modellability
- Matteo Aldeghi
- David E. Graff
- et al.
- 2022
- J. Chem. Inf. Model.
Self-Focusing Virtual Screening with Active Design Space Pruning
- David E. Graff
- Matteo Aldeghi
- et al.
- 2022
- J. Chem. Inf. Model.