Automatic mechanism generation is used to determine mechanisms for the CO2 hydrogenation on Ni(111) in a two-stage process while considering the correlated uncertainty in DFT-based energetic parameters systematically. In a coarse stage, all the …
We demonstrate a Bayesian method for the “real-time” characterization and forecasting of partially observed COVID-19 epidemic. Characterization is the estimation of infection spread parameters using daily counts of symptomatic patients. The method is …
A novel modeling framework that simultaneously improves accuracy, predictability, and computational efficiency is presented. It embraces the benefits of three modeling techniques integrated together for the first time: surrogate modeling, parameter …
This work introduces the network uncertainty quantification (NetUQ) method for performing uncertainty propagation in systems composed of interconnected components. The method assumes the existence of a collection of components, each of which is …
Identification and refinement of first order saddle point (FOSP) structures on the potential energy surface (PES) of chemical systems is a computational bottleneck in the characterization of reaction pathways. Leading FOSP refinement strategies for …
Model error estimation remains one of the key challenges in uncertainty quantification and predictive science. For computational models of complex physical systems, model error, also known as structural error or model inadequacy, is often the largest …
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the search for …
The scale and complexity of environmental and earth systems introduce an array of uncertainties that need to be systematically addressed. In numerical modeling, the ever-increasing complexity of representation of these systems confounds our ability …
Basis adaptation in Homogeneous Chaos spaces rely on a suitable rotation of the underlying Gaussian germ. Several rotations have been proposed in the literature resulting in adaptations with different convergence properties. In this paper we present …
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck in …