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Geometric Deep Learning for Molecular Crystal Structure Prediction

[Image: see text] We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based learning and the availability of large molec...

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Detalles Bibliográficos
Autores principales:	Kilgour, Michael, Rogal, Jutta, Tuckerman, Mark
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10373482/ https://www.ncbi.nlm.nih.gov/pubmed/37053511 http://dx.doi.org/10.1021/acs.jctc.3c00031

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