MoleculeNet: a benchmark for molecular machine learning-Reference-Cited by-同舟云学术

MoleculeNet: a benchmark for molecular machine learning

Published:2018 Issue:2 Volume:9 Page:513-530
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Wu Zhenqin¹²³⁴^ORCID,Ramsundar Bharath⁵²³⁴,Feinberg Evan N.⁶⁷³⁴,Gomes Joseph¹²³⁴^ORCID,Geniesse Caleb⁶⁷³⁴,Pappu Aneesh S.⁵²³⁴,Leswing Karl⁸⁴,Pande Vijay¹²³⁴

Affiliation:

1. Department of Chemistry

2. Stanford University

3. Stanford

4. USA

5. Department of Computer Science

6. Program in Biophysics

7. Stanford School of Medicine

8. Schrodinger Inc.

Abstract

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

Funder

Hertz Foundation

NIH

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/SC/C7SC02664A

Reference81 articles.

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