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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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Detalhes bibliográficos
Publicado no:Mol Inform
Main Authors: Koge, Daiki, Ono, Naoaki, Huang, Ming, Altaf‐Ul‐Amin, Md., Kanaya, Shigehiko
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7900996/
https://ncbi.nlm.nih.gov/pubmed/33164295
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/minf.202000203
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