MoleculeNet

The MoleculeNet dataset is a collection of molecular property prediction tasks. It contains 17 datasets, each with a different type of molecular graph.

Data and Resources

Cite this as

Romain Lacombe, Andrew Gaut, Jeff He, David L¨udeke, Kateryna Pistunova (2024). Dataset: MoleculeNet. https://doi.org/10.57702/odqdvdp5

DOI retrieved: December 16, 2024

Additional Info

Field Value
Created December 16, 2024
Last update December 16, 2024
Defined In https://doi.org/10.48550/arXiv.2204.07321
Citation
  • https://doi.org/10.48550/arXiv.2404.03969
  • https://doi.org/10.48550/arXiv.2312.15387
  • https://doi.org/10.48550/arXiv.2307.12996
  • https://doi.org/10.48550/arXiv.1902.09722
  • https://doi.org/10.48550/arXiv.2010.09885
  • https://doi.org/10.1021/acs.jcim.3c00445
  • https://doi.org/10.48550/arXiv.2401.11403
Author Romain Lacombe
More Authors
Andrew Gaut
Jeff He
David L¨udeke
Kateryna Pistunova
Homepage https://moleculenet.org/