Browsing by Subject "Surrogate Models"

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Bayesian uncertainty quantification and propagation in molecular dynamics simulations

Angelikopoulos, P.; Papadimitriou, C.; Koumoutsakos, P. (2012)

A comprehensive Bayesian probabilistic framework is developed for quantifying and calibrating the uncertainties in the parameters of the models (e.g. force-field potentials) involved in molecular dynamics (MD) simulations ...