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Open AccessChemistryComputer ScienceMedicine

MoleculeNet: A Benchmark for Molecular Machine Learning

Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S. Pappu, Karl Leswing, Vijay Pande

2017.3.2Chemical Science

DOI: 10.1039/c7sc02664a

Abstract

A large scale benchmark for molecular machine learning consisting of multiple public datasets, metrics, featurizations and learning algorithms.

Citation format

WU, Zhenqin, et al. Moleculenet: A benchmark for molecular machine learning [preprint]. arXiv, 2017. arXiv:1703.00564.