MoleculeNet: a benchmark for molecular machine learning

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular properties. However, algorithmic progress has been limited due to the...

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Veröffentlicht in:	Chemical science (Cambridge) 2018, Vol.9 (2), p.513-530
Hauptverfasser:	Wu, Zhenqin, Ramsundar, Bharath, Feinberg, Evan N, Gomes, Joseph, Geniesse, Caleb, Pappu, Aneesh S, Leswing, Karl, Pande, Vijay
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Artificial intelligence Benchmarks Datasets Machine learning Quantum mechanics Representations Task complexity
Online-Zugang:	Volltext
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