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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 (...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2020
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| Materias: | |
| 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 |