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Machine learning in chemical reaction space
Chemical compound space refers to the vast set of all possible chemical compounds, estimated to contain 10(60) molecules. While intractable as a whole, modern machine learning (ML) is increasingly capable of accurately predicting molecular properties in important subsets. Here, we therefore engage i...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7603480/ https://www.ncbi.nlm.nih.gov/pubmed/33127879 http://dx.doi.org/10.1038/s41467-020-19267-x |