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Polynomial Chaos Surrogate Construction for Random Fields with Parametric Uncertainty

Engineering and applied science rely on computational experiments to rigorously study physical systems. The mathematical models used to probe these systems are highly complex, and sampling-intensive studies often require prohibitively many …

Active Learning for SNAP Interatomic Potentials via Bayesian Predictive Uncertainty

Bayesian inference with a simple Gaussian error model is used to efficiently compute prediction variances for energies, forces, and stresses in the linear SNAP interatomic potential. The prediction variance is shown to have a strong correlation with …

Ground Heat Flux Reconstruction Using Bayesian Uncertainty Quantification Machinery and Surrogate Modeling

Abstract Ground heat flux (G0) is a key component of the land-surface energy balance of high-latitude regions. Despite its crucial role in controlling permafrost degradation due to global warming, G0 is sparsely measured and not well represented in …

Importance Sampling within Configuration Space Integration for Adsorbate Thermophysical Properties: A Case Study for CH3/Ni(111)

A new strategy is presented for computing anharmonic partition functions for the motion of adsorbates relative to a catalytic surface. Importance sampling is compared with conventional Monte Carlo. The importance sampling is significantly more …

Performance-Based Earthquake Early Warning for Tall Buildings

The USGS ShakeAlert Earthquake Early Warning (EEW) system issues a warning to residents on the West Coast of the US seconds before damaging waves arrive, if the expected ground level shaking exceeds a certain threshold. However, residents in tall …

Quantification of Modeling Uncertainty in the Rayleigh Damping Model

Abstract Understanding and accurately characterizing energy dissipation mechanisms in civil structures during earthquakes is an important element of seismic assessment and design. The most commonly used model is attributed to Rayleigh. This paper …

Bayesian Calibration with Summary Statistics for the Prediction of Xenon Diffusion in UO2 Nuclear Fuel

The evolution and release of fission gas impacts the performance of UO2 nuclear fuel. We have created a Bayesian framework to calibrate a novel model for fission gas transport that predicts diffusion rates of uranium and xenon in UO2 under both …

Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH3OH–Cu(111)

A method for computing anharmonic thermophysical properties for adsorbates on metal surfaces has been extended to include libration, or frustrated rotation. Classical phase space integration is used with Monte Carlo sampling of the configuration …

Efficient Probabilistic Prediction and Uncertainty Quantification of Tropical Cyclone–Driven Storm Tides and Inundation

This study proposes and assesses a methodology to obtain high-quality probabilistic predictions and uncertainty information of near-landfall tropical cyclone–driven (TC-driven) storm tide and inundation with limited time and resources. Forecasts of …

FitSNAP: Atomistic machine learning with LAMMPS