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MoleculeNet: A Benchmark Dataset for Molecular Machine Learning

MoleculeNet is a benchmark dataset for molecular machine learning, containing 11 datasets for 2D molecular property prediction.

Data and Resources

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Cite this as

Weihua Hu, Bowen Liu, Joseph Gomes, Marinka Zitnik, Percy Liang, Vijay S. Pande, Jure Leskovec (2025). Dataset: MoleculeNet: A Benchmark Dataset for Molecular Machine Learning. https://doi.org/10.57702/kafs8ma2

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Additional Info

Field Value
Created January 3, 2025
Last update January 3, 2025
Defined In https://doi.org/10.48550/arXiv.2307.06235
Author Weihua Hu
More Authors
Bowen Liu
Joseph Gomes
Marinka Zitnik
Percy Liang
Vijay S. Pande
Jure Leskovec
Homepage https://github.com/huweihua/MoleculeNet