MoleculeNet

doi:doi:10.57702/odqdvdp5

MoleculeNet

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

BibTex:

@dataset{Romain_Lacombe_and_Andrew_Gaut_and_Jeff_He_and_David_L¨udeke_and_Kateryna_Pistunova_2024,
    abstract = {The MoleculeNet dataset is a collection of molecular property prediction tasks. It contains 17 datasets, each with a different type of molecular graph.},
    author = {Romain Lacombe and Andrew Gaut and Jeff He and David L¨udeke and Kateryna Pistunova},
    doi = {10.57702/odqdvdp5},
    institution = {No Organization},
    keyword = {'Chemical Properties', 'Machine Learning', 'Molecular Property Prediction', 'Molecules', 'Topological Data Analysis', 'benchmark', 'chemical information', 'dataset', 'graph learning', 'graph neural networks', 'graph pooling', 'molecular biology', 'molecular graph', 'molecular machine learning', 'molecular properties', 'molecular property prediction', 'molecule', 'molecule classification', 'molecule representation learning', 'property prediction', 'text'},
    month = {dec},
    publisher = {TIB},
    title = {MoleculeNet},
    url = {https://service.tib.eu/ldmservice/dataset/moleculenet},
    year = {2024}
}