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

2018Published

2.7KCitations

0References

journal articleType

Abstract

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

Journal: Chemical Science

Publisher: Royal Society of Chemistry (RSC)

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