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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...
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| Publicado no: | Chem Sci |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6368215/ https://ncbi.nlm.nih.gov/pubmed/30842833 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8sc04175j |
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