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

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

DOI retrieved: January 3, 2025

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