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Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer
Machine learning algorithms have been demonstrated to predict atomistic properties approaching the accuracy of quantum chemical calculations at significantly less computational cost. Difficulties arise, however, when attempting to apply these techniques to large systems, or systems possessing excess...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5031213/ https://www.ncbi.nlm.nih.gov/pubmed/27535711 http://dx.doi.org/10.1002/jcc.24465 |