Masked graph modeling for molecule generation

Generating new sensible molecular structures is a key problem in computer aided drug discovery. Here the authors propose a graph-based molecular generative model that outperforms previously proposed graph-based generative models of molecules and performs comparably to several SMILES-based models.

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Detalles Bibliográficos
Autores principales:	Omar Mahmood, Elman Mansimov, Richard Bonneau, Kyunghyun Cho
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/f1a490c11d414498808c7560daa63abb
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spelling	oai:doaj.org-article:f1a490c11d414498808c7560daa63abb2021-12-02T15:49:30ZMasked graph modeling for molecule generation10.1038/s41467-021-23415-22041-1723https://doaj.org/article/f1a490c11d414498808c7560daa63abb2021-05-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-23415-2https://doaj.org/toc/2041-1723Generating new sensible molecular structures is a key problem in computer aided drug discovery. Here the authors propose a graph-based molecular generative model that outperforms previously proposed graph-based generative models of molecules and performs comparably to several SMILES-based models.Omar MahmoodElman MansimovRichard BonneauKyunghyun ChoNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Omar Mahmood Elman Mansimov Richard Bonneau Kyunghyun Cho Masked graph modeling for molecule generation
description	Generating new sensible molecular structures is a key problem in computer aided drug discovery. Here the authors propose a graph-based molecular generative model that outperforms previously proposed graph-based generative models of molecules and performs comparably to several SMILES-based models.
format	article
author	Omar Mahmood Elman Mansimov Richard Bonneau Kyunghyun Cho
author_facet	Omar Mahmood Elman Mansimov Richard Bonneau Kyunghyun Cho
author_sort	Omar Mahmood
title	Masked graph modeling for molecule generation
title_short	Masked graph modeling for molecule generation
title_full	Masked graph modeling for molecule generation
title_fullStr	Masked graph modeling for molecule generation
title_full_unstemmed	Masked graph modeling for molecule generation
title_sort	masked graph modeling for molecule generation
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/f1a490c11d414498808c7560daa63abb
work_keys_str_mv	AT omarmahmood maskedgraphmodelingformoleculegeneration AT elmanmansimov maskedgraphmodelingformoleculegeneration AT richardbonneau maskedgraphmodelingformoleculegeneration AT kyunghyuncho maskedgraphmodelingformoleculegeneration
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Masked graph modeling for molecule generation

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