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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

This dataset has no data

Cite this as

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

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It is available for use in manuscripts, and will be published when the Dataset is made public.

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/