Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning

Deep learning approaches are widely used to search molecular structures for a candidate drug/material. The basic approach in drug/material candidate structure discovery is to embed a relationship that holds between a molecular structure and the physical property into a low‐dimensional vector space (...

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Detalles Bibliográficos
Autores principales: Koge, Daiki, Ono, Naoaki, Huang, Ming, Altaf‐Ul‐Amin, Md., Kanaya, Shigehiko
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7900996/
https://www.ncbi.nlm.nih.gov/pubmed/33164295
http://dx.doi.org/10.1002/minf.202000203

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7900996/
https://www.ncbi.nlm.nih.gov/pubmed/33164295
http://dx.doi.org/10.1002/minf.202000203

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