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Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations
There has been a recent surge of interest in using machine learning across chemical space in order to predict properties of molecules or design molecules and materials with the desired properties. Most of this work relies on defining clever feature representations, in which the chemical graph struct...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6368215/ https://www.ncbi.nlm.nih.gov/pubmed/30842833 http://dx.doi.org/10.1039/c8sc04175j |