Graph Neural Networks with Multiple Feature Extraction Paths for Chemical Property Estimation

Feature extraction is essential for chemical property estimation of molecules using machine learning. Recently, graph neural networks have attracted attention for feature extraction from molecules. However, existing methods focus only on specific structural information, such as node relationship. In...

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Detalles Bibliográficos
Autores principales: Ishida, Sho, Miyazaki, Tomo, Sugaya, Yoshihiro, Omachi, Shinichiro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8197261/
https://www.ncbi.nlm.nih.gov/pubmed/34073745
http://dx.doi.org/10.3390/molecules26113125

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8197261/
https://www.ncbi.nlm.nih.gov/pubmed/34073745
http://dx.doi.org/10.3390/molecules26113125

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