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Towards a priori uncertainty quantification in coarse-grained molecular dynamics: Generalized multipole potentials
In computational materials science, coarse-graining approaches often lack a priori uncertainty quantification (UQ) tools that estimate the accuracy of a reduced-order model before it is calibrated or deployed. This is especially the case in coarse-grained (CG) molecular dynamics (MD), where “bottom-...
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| Publicado no: | AIAA J |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8209989/ https://ncbi.nlm.nih.gov/pubmed/34149052 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.2514/6.2019-0971 |
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