A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems
Journal Article
·
· Journal of Computational Physics
A general adaptive modeling algorithm for selection and validation of coarse-grained models of atomistic systems is presented. A Bayesian framework is developed to address uncertainties in parameters, data, and model selection. Algorithms for computing output sensitivities to parameter variances, model evidence and posterior model plausibilities for given data, and for computing what are referred to as Occam Categories in reference to a rough measure of model simplicity, make up components of the overall approach. Computational results are provided for representative applications.
- OSTI ID:
- 22465641
- Journal Information:
- Journal of Computational Physics, Journal Name: Journal of Computational Physics Vol. 295; ISSN JCTPAH; ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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