publication . Other literature type . Article . Preprint . 2016

Molecular graph convolutions: moving beyond fingerprints

Steven Kearnes; Kevin McCloskey; Marc Berndl; Vijay Pande; Patrick Riley;
  • Published: 24 Aug 2016
  • Publisher: Springer Science and Business Media LLC
Abstract
Comment: See "Version information" section
Subjects
free text keywords: Physical and Theoretical Chemistry, Drug Discovery, Computer Science Applications, Deep learning, Molecular graph, chemistry.chemical_compound, chemistry, Machine learning, computer.software_genre, computer, Artificial intelligence, business.industry, business, Theoretical computer science, Fingerprint, Artificial neural network, Encoding (memory), Convolution, Cheminformatics, Virtual screening, Bioinformatics, Computer science, Statistics - Machine Learning, Computer Science - Learning, Article

Robert McGill, John W Tukey, and Wayne A Larsen. Variations of box plots. The American Statistician, 32(1):12-16, 1978.

Abstract
Comment: See "Version information" section
Subjects
free text keywords: Physical and Theoretical Chemistry, Drug Discovery, Computer Science Applications, Deep learning, Molecular graph, chemistry.chemical_compound, chemistry, Machine learning, computer.software_genre, computer, Artificial intelligence, business.industry, business, Theoretical computer science, Fingerprint, Artificial neural network, Encoding (memory), Convolution, Cheminformatics, Virtual screening, Bioinformatics, Computer science, Statistics - Machine Learning, Computer Science - Learning, Article

Robert McGill, John W Tukey, and Wayne A Larsen. Variations of box plots. The American Statistician, 32(1):12-16, 1978.

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