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Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning
Unraveling challenging problems by machine learning has recently become a hot topic in many scientific disciplines. For developing rigorous machine-learning models to study problems of interest in molecular sciences, translating molecular structures to quantitative representations as suitable machin...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8913769/ https://www.ncbi.nlm.nih.gov/pubmed/35273170 http://dx.doi.org/10.1038/s41467-022-28912-6 |