Teaching a neural network to attach and detach electrons from molecules

Quantum mechanical calculations of molecular ionized states are computationally quite expensive. This work reports a successful extension of a previous deep-neural networks approach towards transferable neural-network models for predicting multiple properties of open shell anions and cations.

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Autores principales:	Roman Zubatyuk, Justin S. Smith, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/a292041c8fcb4567a97c14746760b48e
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spelling	oai:doaj.org-article:a292041c8fcb4567a97c14746760b48e2021-12-02T15:07:49ZTeaching a neural network to attach and detach electrons from molecules10.1038/s41467-021-24904-02041-1723https://doaj.org/article/a292041c8fcb4567a97c14746760b48e2021-08-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-24904-0https://doaj.org/toc/2041-1723Quantum mechanical calculations of molecular ionized states are computationally quite expensive. This work reports a successful extension of a previous deep-neural networks approach towards transferable neural-network models for predicting multiple properties of open shell anions and cations.Roman ZubatyukJustin S. SmithBenjamin T. NebgenSergei TretiakOlexandr IsayevNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Roman Zubatyuk Justin S. Smith Benjamin T. Nebgen Sergei Tretiak Olexandr Isayev Teaching a neural network to attach and detach electrons from molecules
description	Quantum mechanical calculations of molecular ionized states are computationally quite expensive. This work reports a successful extension of a previous deep-neural networks approach towards transferable neural-network models for predicting multiple properties of open shell anions and cations.
format	article
author	Roman Zubatyuk Justin S. Smith Benjamin T. Nebgen Sergei Tretiak Olexandr Isayev
author_facet	Roman Zubatyuk Justin S. Smith Benjamin T. Nebgen Sergei Tretiak Olexandr Isayev
author_sort	Roman Zubatyuk
title	Teaching a neural network to attach and detach electrons from molecules
title_short	Teaching a neural network to attach and detach electrons from molecules
title_full	Teaching a neural network to attach and detach electrons from molecules
title_fullStr	Teaching a neural network to attach and detach electrons from molecules
title_full_unstemmed	Teaching a neural network to attach and detach electrons from molecules
title_sort	teaching a neural network to attach and detach electrons from molecules
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/a292041c8fcb4567a97c14746760b48e
work_keys_str_mv	AT romanzubatyuk teachinganeuralnetworktoattachanddetachelectronsfrommolecules AT justinssmith teachinganeuralnetworktoattachanddetachelectronsfrommolecules AT benjamintnebgen teachinganeuralnetworktoattachanddetachelectronsfrommolecules AT sergeitretiak teachinganeuralnetworktoattachanddetachelectronsfrommolecules AT olexandrisayev teachinganeuralnetworktoattachanddetachelectronsfrommolecules
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Teaching a neural network to attach and detach electrons from molecules

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