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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...
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| Veröffentlicht in: | Nat Commun |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Nature Publishing Group UK
2020
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7603480/ https://ncbi.nlm.nih.gov/pubmed/33127879 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-19267-x |
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