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Data-efficient machine learning for molecular crystal structure prediction
The combination of modern machine learning (ML) approaches with high-quality data from quantum mechanical (QM) calculations can yield models with an unrivalled accuracy/cost ratio. However, such methods are ultimately limited by the computational effort required to produce the reference data. In par...
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| Publicado en: | Chem Sci |
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| Autores principales: | , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8179468/ https://ncbi.nlm.nih.gov/pubmed/34163719 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc05765g |
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