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Results for “Uncertainty quantification”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ensemble Kalman inversion of induced polarization data

SUMMARY This paper explores the applicability of ensemble Kalman inversion (EKI) with level-set parametrization for solving geophysical inverse problems. In particular, we focus on its extension to induced polarization (IP) data with uncertainty quantification. IP data may provide rich information on characteristics of geological materials due to its sensitivity to characteristics of the pore–grain interface. In many IP studies, different geological units are juxtaposed and the goal is to delineate these units and obtain estimates of unit properties with uncertainty bounds. Conventional inversion of IP data does not resolve well sharp interfaces and tends to reduce and smooth resistivity variations, while not readily providing uncertainty estimates. Recently, it has been shown for DC resistivity that EKI is an efficient solver for inverse problems which provides uncertainty quantification, and its combination with level set parametrization can delineate arbitrary interfaces well. In this contribution, we demonstrate the extension of EKI to IP data using a sequential approach, where the mean field obtained from DC resistivity inversion is used as input for a separate phase angle inversion. We illustrate our workflow using a series of synthetic and field examples. Variations with uncertainty bounds in both DC resistivity and phase angles are recovered by EKI, which provides useful information for hydrogeological site characterization. Although phase angles are less well-resolved than DC resistivity, partly due to their smaller range and higher percentage data errors, it complements DC resistivity for site characterization. Overall, EKI with level set parametrization provides a practical approach forward for efficient hydrogeophysical imaging under uncertainty.

Geochemistry & Geophysics↗
DOE OSTI2021

Meta-uncertainty for particle image velocimetry

Uncertainty quantification for Particle Image Velocimetry (PIV) is critical for comparing experimentally measured flow fields with Computational Fluid Dynamics (CFD) results, and model design and validation. However, PIV features a complex measurement chain with coupled, non-linear error sources, and quantifying the uncertainty is challenging. Multiple assessments show that none of the current methods can reliably measure the actual uncertainty across a wide range of experiments, and estimates can vary. Because the current methods differ in assumptions regarding the measurement process and calculation procedures, it is not clear which method is best to use for an experiment where the error distribution is unknown. To address this issue, we propose a method to estimate an uncertainty method's sensitivity and reliability, termed the Meta-Uncertainty. The novel approach is automated, local, and instantaneous, and based on perturbation of the recorded particle images. We developed an image perturbation scheme based on adding random unmatched particles to the interrogation window pair considering the signal-to-noise (SNR) of the correlation plane. Each uncertainty scheme's response to several trials of random particle addition is used to estimate a reliability metric, defined as the rate of change of the inter-quartile range (IQR) of the uncertainties with increasing levels of particle addition. We also propose applying the meta-uncertainty as a weighting metric to combine uncertainty estimates from individual schemes, based on ideas from the consensus forecasting literature. We use planar and stereo PIV measurements across a range of canonical flows to assess the performance of the uncertainty schemes. Further, a novel method is introduced to assess an uncertainty scheme's performance based on a quantile comparison of the error and uncertainty distributions, generalizing the current method of comparing the RMS of the two distributions. Here, the results show that the combined uncertainty method outperforms the individual methods, and this work establishes the meta-uncertainty as a useful reliability assessment tool for PIV uncertainty quantification.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Analytical methods for superresolution dislocation identification in dark-field X-ray microscopy

In this work, we develop several inference methods to estimate the position of dislocations from images generated using dark-field X-ray microscopy (DFXM)—achieving superresolution accuracy and principled uncertainty quantification. Using the framework of Bayesian inference, we incorporate models of the DFXM contrast mechanism and detector measurement noise, along with initial position estimates, into a statistical model coupling DFXM images with the dislocation position of interest. We motivate several position estimation and uncertainty quantification algorithms based on this model. We then demonstrate the accuracy of our primary estimation algorithm on synthetic realistic DFXM images of edge dislocations in single-crystal aluminum. We conclude with a discussion of our methods’ impact on future dislocation studies and possible future research avenues.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data

We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using nonstationary Gaussian processes. The Gaussian process prior mean and kernel functions are designed to mitigate well-known numerical challenges with the Fourier transform, including discrete measurement binning and detector windowing, while encoding fundamental yet minimal physical knowledge of the liquid structure. We demonstrate uncertainty propagation of the Gaussian process posterior to unmeasured quantities of interest. Experimental radial distribution functions of liquid argon and water with uncertainty quantification are provided as both a proof of principle for the method and a benchmark for molecular models.

Chemical structure↗
DOE OSTI2016

Towards an IMEX Monolithic ALE Method with Integrated UQ for Multiphysics Shock-hydro

A number of critical science, engineering and advanced technology applications require predictive analysis of complex shock-hydrodynamics of fluid/solid materials with possible electromagnetic interaction. The physical mechanisms include wave-phenomena, material-transport, diffusion, chemical reactions, and electromagnetics. The highly nonlinear multiple-time and length-scale response of these mechanisms include discontinuities formed from shocks, contact surfaces, and complex tabular equations-of-state (EOS). Current dominant computational solution strategies use ad-hoc combinations of operator- splitting, semi-implicit, and explicit time-integration methods and decoupled nonlinear-solvers. While these approaches have enabled progress in forward simulation, the inherited mathematical structure has not provided stability, accuracy and efficiency to resolve all the dynamical time-scales of interest, nor has it enabled integrated fast sensitivity analysis and uncertainty quantification (UQ). This draft report describes initial progress towards developing a new multiphysics shock-hydro capability that is intended to be more robust, mathematically well-structured and can readily be combined with advanced higher-order implicit/explicit (IMEX) time integration and efficient adjoint-enhanced uncertainty quantification (UQ) techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Application of Polynomial Chaos Expansion in One-Dimensional Inverse Transport Problems

In the problem of inverse radiation transport, measurements of particle leakages from radioactive source/shield systems are used to infer unknown parameters within the systems. This reconstruction can be accomplished by finding the physical parameters of the unknown system that minimize the difference between calculated detector responses and measured detector responses. The inverse transport solver should also propagate uncertainties from the detector responses to the reconstructed parameter values. Recently, the Differential Evolution Adaptive Metropolis (DREAM) method was shown to be a robust method for uncertainty quantification in inverse problems. The DREAM method uses the differential evolution algorithm to choose efficient steps in a Markov chain Monte Carlo (MCMC) simulation. Although the DREAM method has been shown to be more efficient than traditional MCMC approaches, it still requires thousands of transport computations to accurately quantify uncertainty. For the simple ray-tracing model, it was possible to perform these calculations in a reasonable amount of time (under an hour). However, inverse transport problems that require computationally-intensive transport solvers will need prohibitively long run times when using the DREAM method. A way to overcome the computational burden of the DREAM method is to perform surrogate modeling using the polynomial chaos expansion (PCE) approach. It was recently shown that the PCE method provides both accurate and computationally inexpensive uncertainty quantification in forward radiation source/shield problems. PCE was also recently applied to an inverse problem in nonlinear point reactor kinetics within a standard MCMC approach. PCE was first used with the DREAM method where it was applied to inverse problems in groundwater modeling.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A general framework for quantifying uncertainty at scale

Abstract In many fields of science, comprehensive and realistic computational models are available nowadays. Often, the respective numerical calculations call for the use of powerful supercomputers, and therefore only a limited number of cases can be investigated explicitly. This prevents straightforward approaches to important tasks like uncertainty quantification and sensitivity analysis. This challenge can be overcome via our recently developed sensitivity-driven dimension-adaptive sparse grid interpolation strategy. The method exploits, via adaptivity, the structure of the underlying model (such as lower intrinsic dimensionality and anisotropic coupling of the uncertain inputs) to enable efficient and accurate uncertainty quantification and sensitivity analysis at scale. Here, we demonstrate the efficiency of this adaptive approach in the context of fusion research, in a realistic, computationally expensive scenario of turbulent transport in a magnetic confinement tokamak device with eight uncertain parameters, reducing the effort by at least two orders of magnitude. In addition, we show that this refinement method intrinsically provides an accurate surrogate model that is nine orders of magnitude cheaper than the high-fidelity model.

Farcaş, Ionuţ-Gabriel (ORCID:0000000238841580)↗
DOE OSTI2024

Taweret: a Python package for Bayesian model mixing

Uncertainty quantification using Bayesian methods is a growing area of research. Bayesian model mixing (BMM) is a recent development which combines the predictions from multiple models such that the fidelity of each model is preserved in the final result. Practical tools and analysis suites that facilitate such methods are therefore needed. Taweret introduces BMM to existing Bayesian uncertainty quantification efforts. Currently, Taweret contains three individual Bayesian model mixing techniques, each pertaining to a different type of problem structure; we encourage the future inclusion of user-developed mixing methods. Taweret’s first use case is in nuclear physics, but the package has been structured such that it should be adaptable to any research engaged in model comparison or model mixing.

Ingles, Kevin↗
DOE OSTI2025

Towards a Robust Adaptive Digital Twin for Fusion Applications

The development of a digital twin system for fusion applications is essential for enhancing the prediction, analysis, and optimization of complex plasma processes. Machine learning (ML), particularly deep learning has demonstrated strong capabilities in modeling such highly nonlinear and intricate systems. However, two critical challenges limit the deployment of deep learning-based digital twins: Uncertainty Quantification (UQ) and data drift. UQ is vital for ensuring trustworthy predictions, especially in decision-support scenarios. Additionally, data-driven models are often sensitive to changes in the underlying data distribution, such as shot-to-shot variations in fusion experiments, which can lead to performance degradation over time. To address these challenges, we are developing an uncertainty-aware, adaptive digital twin framework. Our approach incorporates deep learning models enhanced with Gaussian Process approximations for predictive uncertainty estimation, coupled with an online learning mechanism that enables continuous model adaptation to new experimental data. This adaptive capability allows the data driven models to respond effectively to evolving plasma behaviors and equipment conditions. Specifically, to mitigate the effects of shot-to-shot drift, our system updates itself incrementally as new data becomes available, improving both robustness and fidelity. Our vision is to evolve this data driven model into a self-sustaining digital twin system that leverages UQ based feedback to continuously refine itself and potentially support real-time decision making. This presentation will cover a brief background on uncertainty quantification for ML, our ongoing effort on development of UQ capabilities for ML, our data science pipeline from data collection to model development and analysis and online learning framework for modeling coil deflection at DIII-D. I will also briefly touch upon opportunities and challenges in development of digital twin framework.

Sammuli, Brian [General Atomics]↗
NASA NTRS2020

Automated Noise Calibration System (VT-1000)

This paper details an automated Noise Source calibration system in development at Jet Propulsion Laboratory, California Institute of Technology (JPL). The paper begins with a discussion on Noise Figure and Excess Noise Ratio (ENR) theory, fundamentals and governing equations. As part of the fundamentals is a discussion of the system’s use of the Y-factor method to obtain accurate measurements of the Unit Under Test (UUT), and how these measurements are compared against a known ENR standard to obtain the UUT’s ENR values. There is also an in-depth discussion on uncertainty quantification for Noise Source system calibrations. The architecture of the automated calibration system is provided, which includes both the system’s hardware and software configuration. The software is written in Python 3, and provides the user detailed instruction on how to proceed, including step-by-step connection requirements. This system automates much of the measurement process, including real-time uncertainty quantification and report generation, as well as real-time feedback to the user to allow intervention if necessary. The system takes advantage of a database of results from previous measurements to compare calibration history of the ENR measurements. The automated system presented here operates over a frequency range from 10 MHz to 50 GHz, and has shown substantial time savings over traditional manual methods of performing this calibration.

Timpe, Scott↗
DOE OSTI2026

An uncertainty visualization framework for large-scale cardiovascular flow simulations: A case study on aortic stenosis

We present a generalizable uncertainty quantification (UQ) and visualization framework for lattice Boltzmann method simulations of high Reynolds number vascular flows, demonstrated on a patient-specific stenosed aorta. The framework combines EasyVVUQ for parameter sampling with large-eddy simulation turbulence modeling in HemeLB, and executes ensembles on the Frontier exascale supercomputer. Spatially resolved metrics, including entropy and isosurface-crossing probability, are used to map uncertainty in pressure and wall shear stress fields directly onto vascular geometries. Two sources of model variability are examined: inlet peak velocity and the Smagorinsky constant. Inlet velocity variation produces high uncertainty downstream of the stenosis where turbulence develops, while upstream regions remain stable. Smagorinsky constant variation has little effect on the large-scale pressure field but increases WSS uncertainty in localized high-shear regions. In both cases, the stenotic throat manifests low entropy, indicative of robust identification of elevated WSS. By linking quantitative UQ measures to three-dimensional anatomy, the framework improves interpretability over conventional 1D UQ plots and supports clinically relevant decision-making, with broad applicability to vascular flow problems requiring both accuracy and spatial insight.

Hemodynamics↗
NASA NTRS2018

Stochastic Reduced Order Models with Python (SROMPy)

Stochastic Reduced Order Models with Python (SROMPy) is a software package developed to enable user-friendly utilization of the stochastic reduced order model (SROM) approach for uncertainty quantification. A SROM is a low dimensional, discrete approximation to a random quantity that enables efficient and non-intrusive stochastic computations. With SROMPy, a user can easily generate a SROM to approximate a random variable or vector described by several different types of probability distributions using the Python programming language. Once a SROM is constructed, the software can be used to propagate uncertainty through a user-defined computational model to estimate statistics of a given quantity of interest. This report is meant to introduce the SROMPy module and brie y demonstrate its capabilities. A simple example of a spring-mass system with a random input is included to illustrate the practicality of the SROM approach to uncertainty quantification and relative ease of applying it with SROMPy. The example includes a comparison with a solution obtained using classical Monte Carlo simulation, demonstrating the similarities and advantages of using the SROM approach.

Warner, James E.↗
DOE OSTI2026

SCALE HTR-PROTEUS Benchmark Model

This dataset contains input and result files of computational simulations of HTR-PROTEUS benchmark with the latest version of SCALE code system. The simulations cover criticality control rod worth calculations as well as sensitivity analysis and uncertainty quantification. Users wanting to reproduce results from this dataset are required to obtain a license to the SCALE code system for which details on the distribution can be found here: https://www.ornl.gov/scale/releases

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

gpCAM v8

gpCAM is a Python software for large-scale Gaussian-Process driven uncertainty quantification, Bayesian Optimization, and Autonomous Experimentation. It is designed with maximum flexibility and customizability while offering record-breaking computing capabilities. In 2023 gpCAM broke the world record for Gaussian processes on large datasets set in 2019. Through clever programming and math, Gaussian Process building blocks, such as prior mean, kernel, and noise functions maintain their mathematical flexibility while supporting acceleration and scaling. This flexibility means that the approximation and uncertainty quantification can be domain-aware and extended over exotic input and output spaces.

Noack, Marcus↗
DOE OSTI2024

CO 2 storage site characterization using ensemble-based approaches with deep generative models

Estimating spatially distributed properties such as permeability from available sparse measurements is a great challenge in efficient subsurface CO 2 storage operations. In this paper, a deep generative model that can accurately capture complex subsurface structure is tested with an ensemble-based inversion method for accurate and accelerated characterization of CO 2 storage sites. We chose Wasserstein Generative Adversarial Network with Gradient Penalty (WGAN-GP) for its realistic reservoir property representation and Ensemble Smoother with Multiple Data Assimilation (ES-MDA) for its robust data fitting and uncertainty quantification capability. WGAN-GP are trained to generate high-dimensional permeability fields from a low-dimensional latent space and ES-MDA then updates the latent variables by assimilating available measurements. Several subsurface site characterization examples including Gaussian, channelized, and fractured reservoirs are used to evaluate the accuracy and computational efficiency of the proposed method and the main features of the unknown permeability fields are characterized accurately with reliable uncertainty quantification. Furthermore, the estimation performance is compared with a widely-used variational, i.e., optimization-based, inversion approach, and the proposed approach outperforms the variational inversion method in several benchmark cases. We explain such superior performance by visualizing the objective function in the latent space: because of nonlinear and aggressive dimension reduction via generative modeling, the objective function surface becomes extremely complex while the ensemble approximation can smooth out the multi-modal surface during the minimization. This suggests that the ensemble-based approach works well over the variational approach when combined with deep generative models at the cost of forward model runs unless convergence-ensuring modifications are implemented in the variational inversion.

42 ENGINEERING↗
DOE OSTI2017

Multi-scale modeling of carbon capture systems

The development and scale up of cost effective carbon capture processes is of paramount importance to enable the widespread deployment of these technologies to significantly reduce greenhouse gas emissions. The U.S. Department of Energy initiated the Carbon Capture Simulation Initiative (CCSI) in 2011 with the goal of developing a computational toolset that would enable industry to more effectively identify, design, scale up, operate, and optimize promising concepts. The first half of the presentation will introduce the CCSI Toolset consisting of basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, an advanced dynamic process control framework, and high-resolution filtered computationalfluid- dynamics (CFD) submodels. The second half of the presentation will describe a high-fidelity model of a mesoporous silica supported, polyethylenimine (PEI)-impregnated solid sorbent for CO 2 capture. The sorbent model includes a detailed treatment of transport and amine-CO 2 - H 2 O interactions based on quantum chemistry calculations. Using a Bayesian approach for uncertainty quantification, we calibrate the sorbent model to Thermogravimetric (TGA) data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Co-optimization of CO 2 -EOR and Storage Processes under Geological Uncertainty

This paper presents an integrated numerical framework to co-optimize EOR and CO 2 storage performance in the Farnsworth field unit (FWU), Ochiltree County, Texas. The framework includes a field-scale compositional reservoir flow model, an uncertainty quantification model and a neural network optimization process. The reservoir flow model has been constructed based on the field geophysical, geological, and engineering data. A laboratory fluid analysis was tuned to an equation of state and subsequently used to predict the thermodynamic minimum miscible pressure (MMP). A history match of primary and secondary recovery processes was conducted to estimate the reservoir and multiphase flow parameters as the baseline case for analyzing the effect of recycling produced gas, infill drilling and water alternating gas (WAG) cycles on oil recovery and CO 2 storage. A multi-objective optimization model was defined for maximizing both oil recovery and CO 2 storage. The uncertainty quantification model comprising the Latin Hypercube sampling, Monte Carlo simulation, and sensitivity analysis, was used to study the effects of uncertain variables on the defined objective functions. Uncertain variables such as bottom hole injection pressure, WAG cycle, injection and production group rates, and gas-oil ratio among others were selected. The most significant variables were selected as control variables to be used for the optimization process. A neural network optimization algorithm was utilized to optimize the objective function both with and without geological uncertainty. The vertical permeability anisotropy (Kv/Kh) was selected as one of the uncertain parameters in the optimization process. The simulation results were compared to a scenario baseline case that predicted CO 2 storage of 74%. The results showed an improved approach for optimizing oil recovery and CO 2 storage in the FWU. The optimization process predicted more than 94% of CO 2 storage and most importantly about 28% of incremental oil recovery. The sensitivity analysis reduced the number of control variables to decrease computational time. A risk aversion factor was used to represent results at various confidence levels to assist management in the decision-making process. The defined objective functions were proved to be a robust approach to co-optimize oil recovery and CO 2 storage. The Farnsworth CO 2 project will serve as a benchmark for future CO 2 –EOR or CCUS projects in the Anadarko basin or geologically similar basins throughout the world.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Particle Markov Chain Monte Carlo Approach to Inference in Transient Surface Kinetics

Here, in this work, we develop a novel Bayesian approach to study the adsorption and desorption of CO onto a Pd(111) surface, a process of great importance in natural sciences. The motivation for this work comes from the recent availability of time-resolved infrared spectroscopy data and the need for model interpretability and uncertainty quantification in chemical processes. The objective is to learn the relevant parameters that characterize the process: coverage with time, rate constants, activation energies, and pre-exponential factors. Our approach consists of three main schemes: (i) a problem design and probabilistic model for the whole system, (ii) a particle Markov chain Monte Carlo sampler to learn the hidden coverages and rate constant parameters, and (iii) two Bayesian formulations to infer the activation energies and pre-exponential factors. The flexibility of the Bayesian framework allows for uncertainty quantification where possible and integration of mathematical constraints in the model to reflect the system physically. We found that our results for the activation energies and pre-exponential factor are in agreement with those reported in the experimental literature, independently, and we provide discussions on the advantages and disadvantages as well as applicability to other systems.

36 MATERIALS SCIENCE↗