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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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| Publicado no: | Mol Inform |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2020
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| 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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