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Exploring the Quantum Chemical Energy Landscape with GNN-Guided Artificial Force

[Image: see text] Artificial force has been proven useful to get over energy barriers and quickly search a large portion of the energy landscape. This work proposes a method based on graph neural networks to optimize the choice of transformation patterns to examine and accelerate energy landscape ex...

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Detalles Bibliográficos
Autores principales:	Nakao, Atsuyuki, Harabuchi, Yu, Maeda, Satoshi, Tsuda, Koji
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933424/ https://www.ncbi.nlm.nih.gov/pubmed/36689311 http://dx.doi.org/10.1021/acs.jctc.2c01061

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