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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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Bibliografische gegevens
Gepubliceerd in:AIAA J
Hoofdauteurs: Patrone, Paul N., Dienstfrey, Andrew M., McFadden, Geoffrey B.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2019
Onderwerpen:
Online toegang: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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