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Explainable graph neural networks for organic cages

The development of accurate and explicable machine learning models to predict the properties of topologically complex systems is a challenge in materials science. Porous organic cages, a class of polycyclic molecular materials, have potential application in molecular separations, catalysis and encap...

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Detalles Bibliográficos
Autores principales:	Yuan, Qi, Szczypiński, Filip T., Jelfs, Kim E.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	RSC 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8996732/ https://www.ncbi.nlm.nih.gov/pubmed/35515082 http://dx.doi.org/10.1039/d1dd00039j

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