This work focuses on quantifying the effect of intrinsic (thermal) noise and parametric uncertainty in molecular dynamics (MD) simulations. We consider isothermal, isobaric MD simulations of TIP4P (or four-site) water at ambient conditions, $T=298$ K …
This paper explores the inference of small-scale, atomistic parameters, based on the specification of large, or macroscale, observables. Specifically, we focus on estimating a set of force-field parameters for the four-site, TIP4P, water model, based …
In this work, the problem of representing a stochastic forward model output with respect to a large number of input parameters is considered. The methodology is applied to a stochastic reaction network of competence dynamics in Bacillus subtilis …
We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the atomistic and continuum simulation components. Focusing on uncertainty due to finite sampling …
We outline a methodology for forward uncertainty quantification in systems with uncertain parameters, discontinuous model response, and a limited number of model runs. Our approach involves two stages. First we detect the discontinuity with Bayesian …