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Representation of molecular structures with persistent homology for machine learning applications in chemistry
Machine learning and high-throughput computational screening have been valuable tools in accelerated first-principles screening for the discovery of the next generation of functionalized molecules and materials. The application of machine learning for chemical applications requires the conversion of...
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| Publicado en: | Nat Commun |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Publishing Group UK
2020
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7319956/ https://ncbi.nlm.nih.gov/pubmed/32591514 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-17035-5 |
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