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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Personalized and uncertainty-aware coronary hemodynamics simulations: From Bayesian estimation to improved multi-fidelity uncertainty quantification

Non-invasive simulations of coronary hemodynamics have improved clinical risk stratification and treatment outcomes for coronary artery disease, compared to relying on anatomical imaging alone. However, simulations typically use empirical approaches to distribute total coronary flow amongst the arteries in the coronary tree, which ignores patient variability, the presence of disease, and other clinical factors. Further, uncertainty in the clinical data often remains unaccounted for in the modeling pipeline. We present an end-to-end uncertainty-aware pipeline to (1) personalize coronary flow simulations by incorporating vessel-specific coronary flows as well as cardiac function; and (2) predict clinical and biomechanical quantities of interest with improved precision, while accounting for uncertainty in the clinical data. We assimilate patient-specific measurements of myocardial blood flow from clinical CT myocardial perfusion imaging to estimate branch-specific coronary artery flows. Simulated noise in the clinical data is used to estimate the joint posterior distributions of the model parameters using adaptive Markov Chain Monte Carlo sampling. Additionally, the posterior predictive distribution for the relevant quantities of interest is determined using a new approach combining multi-fidelity Monte Carlo estimation with non-linear, data-driven dimensionality reduction. This leads to improved correlations between high- and low-fidelity model outputs. Our framework accurately recapitulates clinically measured cardiac function as well as branch-specific coronary flows under measurement noise uncertainty. We observe substantial reductions in confidence intervals for estimated quantities of interest compared to single-fidelity Monte Carlo estimation and state-of-the-art multi-fidelity Monte Carlo methods. This holds especially true for quantities of interest that showed limited correlation between the low- and high-fidelity model predictions. In addition, the proposed multi-fidelity Monte Carlo estimators are significantly cheaper to compute than traditional estimators, under a specified confidence level or variance. The proposed pipeline for personalized and uncertainty-aware predictions of coronary hemodynamics is based on routine clinical measurements and recently developed techniques for CT myocardial perfusion imaging. The proposed pipeline offers significant improvements in precision and reduction in computational cost.

Bayesian parameter estimation↗
DOE OSTI2022

A New 1-step Arrhenius Decomposition Model for PBX 9501: Calibration with Isochoric-Adiabatic High-Activation-Energy Asymptotics and Uncertainty Quantification

Here we present a new 1-step Arrhenius thermal decomposition model of PBX 9501. As opposed to previous studies, we use high-energy asymptotic theory, and previously published equations of state to parameterize the model to experimental critical-time data. The model parameters were fit to experimental data using a bootstrapping procedure to capture the effects of experimental uncertainty. Subsequent implementation of the model in a chemicalkinetics ODE solver shows good agreement of times to ignition vs initial temperature in isochoric thermal explosion calculations with the results of the high-energy asymptotic theory. We also compare the resultant ZND structures to those of one of our previously calibrated burn models.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2025

Bayesian prior construction for uncertainty quantification in first-principles statistical mechanics

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or molecular dynamics simulations. Inexpensive surrogates such as cluster expansions enable otherwise intractable calculations by interpolating data from higher accuracy methods, such as Density Functional Theory (DFT). Surrogate models introduce uncertainty into downstream calculations, in addition to any uncertainty inherent to DFT calculations. Bayesian frameworks address this by quantifying uncertainty and incorporating expert knowledge through priors. However, constructing effective priors remains challenging. This work introduces and describes practical strategies for building Bayesian cluster expansions, focusing on basis truncation, hyperparameter selection, and ground state replication. We analyze multiple basis truncation schemes, compare cross-validation to the evidence-approximation for hyperparameter optimization, and provide methods to find and enforce ground-state-preserving models through priors. Additionally, we compare the uncertainties between different approximations to DFT (LDA, PBE, SCAN) against the uncertainty introduced with the use of cluster expansion surrogate models. These approaches are demonstrated on the BCC Li x Mg 1-x and Li x Al 1-x alloys, which are both of interest for solid-state Li batteries. Our results provide guidelines for constructing and utilizing Bayesian cluster expansions, thereby improving the transparency of materials modeling. Furthermore, the approaches and insights developed in this work can be transferred to a wide range of cluster expansion surrogate models, including the atomic cluster expansion and related machine-learned interatomic potential architectures.

Alloy theory↗
DOE OSTI2024

a priori uncertainty quantification of reacting turbulence closure models using Bayesian neural networks

While many physics-based closure model forms have been posited for the sub-filter scale (SFS) in large eddy simulation (LES), vast amounts of data available from direct numerical simulations (DNS) create opportunities to leverage data-driven modeling techniques. Albeit flexible, data-driven models still depend on the dataset and the functional form of the model chosen. Increased adoption of such models requires reliable uncertainty estimates both in the data-informed and out-of-distribution regimes. Here, in this work, we employ Bayesian neural networks (BNNs) to capture both epistemic and aleatoric uncertainties in a reacting flow model. In particular, we model the filtered progress variable scalar dissipation rate which plays a key role in the dynamics of turbulent premixed flames. We demonstrate that BNN models can provide unique insights about the structure of uncertainty of the data-driven closure models. We also propose a method for the incorporation of out-of-distribution information in a BNN, which can be used for out-of-distribution query detection. The efficacy of the model is demonstrated by a priori evaluation on a dataset consisting of a variety of flame conditions and fuels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Urban Flood Modeling: Uncertainty Quantification and Physics‐Informed Gaussian Processes Regression Forecasting

Abstract Estimating uncertainty in flood model predictions is important for many applications, including risk assessment and flood forecasting. We focus on uncertainty in physics‐based urban flooding models. We consider the effects of the model's complexity and uncertainty in key input parameters. The effect of rainfall intensity on the uncertainty in water depth predictions is also studied. As a test study, we choose the Interconnected Channel and Pond Routing (ICPR) model of a part of the city of Minneapolis. The uncertainty in the ICPR model's predictions of the floodwater depth is quantified in terms of the ensemble variance using the multilevel Monte Carlo (MC) simulation method. Our results show that uncertainties in the studied domain are highly localized. Model simplifications, such as disregarding the groundwater flow, lead to overly confident predictions, that is, predictions that are both less accurate and uncertain than those of the more complex model. We find that for the same number of uncertain parameters, increasing the model resolution reduces uncertainty in the model predictions (and increases the MC method's computational cost). We employ the multilevel MC method to reduce the cost of estimating uncertainty in a high‐resolution ICPR model. Finally, we use the ensemble estimates of the mean and covariance of the flood depth for real‐time flood depth forecasting using the physics‐informed Gaussian process regression method. We show that even with few measurements, the proposed framework results in a more accurate forecast than that provided by the mean prediction of the ICPR model.

Kohanpur, Amir H.↗
DOE OSTI2022

Bayesian-based response expansion and uncertainty quantification using sparse measurement sets

Systems subjected to dynamic loads often require monitoring of their vibrational response, but limitations on the total number and placement of the measurement sensors can hinder the data-collection process. Here, we present an indirect approach to estimate a system’s full-field dynamic response, including all uninstrumented locations, using response measurements from sensors sparsely located on the system. This approach relies on Bayesian inference that utilizes a system model to estimate the full-field response and quantify the uncertainty in these estimates. By casting the estimation problem in the frequency domain, this approach utilizes the modal frequency response functions as a natural, frequency-dependent weighting scheme for the system mode shapes to perform the expansion. This frequency-dependent weighting scheme enables an accurate expansion, even with highly correlated mode shapes that may arise from spatial aliasing due to the limited number of sensors, provided these correlated modes do not have natural frequencies that are closely spaced. Furthermore, the inherent regularization mechanism that arises in this Bayesian-based procedure enables the utilization of the full set of system mode shapes for the expansion, rather than any reduced subset. This approach can produce estimates when considering a single realization of the measured responses, and with some modification, it can also produce estimates for power spectral density matrices measured from many realizations of the responses from statistically stationary random processes. A simply supported beam provides an initial numerical validation, and a cylindrical test article excited by acoustic loads in a reverberation chamber provides experimental validation.

42 ENGINEERING↗
DOE OSTI2025

Neural Active Manifolds: Nonlinear Dimensionality Reduction for Uncertainty Quantification

We present a new approach for nonlinear dimensionality reduction, specifically designed for computationally expensive mathematical models. We leverage autoencoders to discover a one-dimensional neural active manifold (NeurAM) capturing the model output variability, through the aid of a simultaneously learnt surrogate model with inputs on this manifold. Our method only relies on model evaluations and does not require the knowledge of gradients. The proposed dimensionality reduction framework can then be applied to assist outer loop many-query tasks in scientific computing, like sensitivity analysis and multifidelity uncertainty propagation. In particular, we prove, both theoretically under idealized conditions, and numerically in challenging test cases, how NeurAM can be used to obtain multifidelity sampling estimators with reduced variance by sampling the models on the discovered low-dimensional and shared manifold among models. Several numerical examples illustrate the main features of the proposed dimensionality reduction strategy and highlight its advantages with respect to existing approaches in the literature.

Autoencoders↗
DOE OSTI2026

Uncertainty Quantification and Sensitivity Analysis of Nuclear Construction Cost Reduction Pathways

High construction costs have plagued recent nuclear projects and they hamper the widespread deployment of nuclear technology. The Nuclear Cost Reduction Tool is a plant economic framework that quantifies the impact that various plant design and construction attributes have on construction costs and cost overruns and shows the positive effects of learning over a series of deployments. However, a downside of the current model is that all model outputs and capabilities are deterministic. To provide a more comprehensive view, this study evaluated the impact of model parameter uncertainty through a sensitivity analysis applied to 18 model parameters. This approach quantified the impact of model uncertainty on the output variables of Net Overnight Capital Cost (Net OCC), Construction Duration (CD), and Levelized Cost of Electricity (LCOE). Monte Carlo analysis revealed uncertainty distributions for these variables, showing that absolute uncertainty decreases over a series of deployments. A local sensitivity analysis showed that even small parameter perturbations (5%) can have a significant impact on project execution, highlighting areas that could reduce costs by billions across an order book of plants. The results of this study have improved the understanding of the model and identified the most impactful model parameters and construction attributes.

Levelized Cost of Electricity↗
NASA NTRSDate not supplied

Uncertainty Quantification of Expected Time-of-Arrival in UAV Flight Trajectory

One of the foremost requirements for accurate in-flight safety monitoring of autonomous unmanned aerial vehicles (UAVs) is tracking of their flight trajectory. Existing UAVs leverage autonomous flight functionalities based on trajectory generation algorithms developed in robotic applications such as polynomial or spline curves in order to facilitate kinematic smoothness, minimum vibrations and fuel efficiency. However in practice, the actual path may be subjected to unexpected local weather conditions, unexpected obstacles along the path or abrupt traffic changes in the low-altitude airspace resulting in large errors of the predicted time-of-arrival at way-points. In this study, an approach to quantify and propagate uncertainty in 4D trajectories is proposed. The paper presents a simple error interval propagation method based on the expected cruise speed of the UAV and its associated uncertainty. The uncertainty is then propagated in time to estimate reasonable confidence intervals on the times-of-arrival of the vehicle at each way-point as well as along the entire flight-path. The uncertainty propagation is demonstrated on a state-of-the-art trajectory generation algorithm based on non-uniform rational B-spline (NURBS) curves. Further, the effect of a stationary wind field is incorporated in the uncertainty propagation approach. The proposed method is implemented on synthetic and real data obtained from flight experiments with a small UAV.

Uncertainty Quantification↗
DOE OSTI2021

A fast multi-fidelity method with uncertainty quantification for complex data correlations: Application to vortex-induced vibrations of marine risers

Here we develop a fast multi-fidelity modeling method for very complex correlations between high- and low-fidelity data by working in modal space to extract the proper correlation function. We apply this method to infer the amplitude of motion of a flexible marine riser in cross-flow, subject to vortex-induced vibrations (VIV). VIV are driven by an absolute instability in the flow, which imposes a frequency (Strouhal) law that requires a matching with the impedance of the structure; this matching is easily achieved because of the rapid parametric variation of the added mass force. As a result, the wavenumber of the riser spatial response is within narrow bands of uncertainty. Hence, an error in wavenumber prediction can cause significant phase-related errors in the shape of the amplitude of response along the riser, rendering correlation between low- and high-fidelity data very complex. Working in modal space as outlined herein, dense data from low-fidelity data, provided by the semi-empirical computer code VIVA, can correlate in modal space with few high-fidelity data, obtained from experiments or fully-resolved CFD simulations, to correct both phase and amplitude and provide predictions that agree very well overall with the correct shape of the amplitude response. We also quantify the uncertainty in the prediction using Bayesian modeling and exploit this uncertainty to formulate an active learning strategy for the best possible location of the sensors providing the high fidelity measurements.

42 ENGINEERING↗
NASA NTRS2019

Bayesian Inference and the Effects of Varying Uncertainty Models in Charring Ablator Calibration and Uncertainty Quantification Problems

The Mars Science Laboratory (MSL) vehicle utilized a heat shield constructed from NASA’s Phenolic-Impregnated Carbon Ablator (PICA) material to protect the main structure from the high enthalpy environment encountered during hypersonic atmospheric entry. During the vehicle’s descent through Martian atmosphere, multiple thermocouples embedded within the heat shield captured in-depth material temperature data that allow for studies to be conducted on current material response reconstruction tools. In the present work, material temperature data obtained from thermocouples within the MISP-4 plug (MEDLI (Mars Science Laboratory Entry, Descent, and Landing Instrument) Integrated Sensor Plug) are utilized in the calibration of Theoretical Ablative Composite for Open Testing (TACOT) model parameters in conjunction with NASA’s Porous material Analysis Toolbox (PATO) through Bayesian inference where uncertainty due to parametric, modeling, and experimental sources is simultaneously quantified. Prior to the study, a sensitivity analysis is performed through computation of the robust Sobol indices in an effort to study the relationship between input space and model response and to reduce the dimensionality of the statistical inverse problem. The Bayesian inference methodology necessitates an a-priori choice to be made for the uncertainty model for which numerous possibilities are available. Across most works, however, only basic additive or multiplicative models are utilized with pre-defined magnitudes of uncertainty based on a-priori knowledge or to-be-calibrated multipliers of static covariance matrix structures. The present effort explores the effects of informed uncertainty models, ones with temporal dependence that are simultaneously calibrated through Bayesian inference, on calibrated results for parameters that make up the uncertain input space.

Sensitivity Analysis↗
DOE OSTI2025

Uncertainty quantification of a physics-informed model based on sparse identification of a Thermal Energy Distribution System

Integrated energy systems (IES)s are crucial for enhancing the economy and efficiency of power generation sources (e.g., nuclear energy) necessary to unleash American energy dominance. These systems can be integrated with thermal energy storage (TES) and intermittent renewable energies to optimize overall energy use, peak-load regulation, and demand-side responses. However, the stabilization of energy generation, transport, and utilization introduces operational complexities that exceed the challenges of managing each sub-component individually. Currently, though IESs rely on human operators for efficiency and stability, reducing human error risk and enhancing performance through automation is highly desirable. Recent advances at Idaho National Laboratory have demonstrated successful control of the Thermal Energy Distributed System (TEDS). However, the automatic control system depends on a deterministic Sparse Identification of Nonlinear Dynamics with Control (SINDyC) model, which are trained based on simulation data from physics-based simulations. Because of uncertainties in physics-based simulation, SINDyC model results in large discrepancies against experimental data and cannot be reliably used in automatic control. In this paper, we present an innovative approach to address these discrepancies by quantifying uncertainties and developing a more robust model. We first generated trajectories by using first-principles physics codes to encapsulate the experiment. Next, we trained thousands of models by randomly sampling these trajectories. We then collapsed all those models into one probabilistic SINDyC by fitting a multivariate Gaussian distribution onto the resulting coefficient’s distribution. Despite its simplicity, our approach successfully produced 95% confidence intervals that captured the experimental trajectories. It even did so with a higher probability and better U-pooling score across six of the seven relevant quantities of interest (QoIs), as compared to other classical approaches. In conclusion, ongoing research is focusing on generating new experimental trajectories to validate this approach, and on employing Bayesian calibration to refine parametric uncertainties and guide future model development efforts.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

MACHINE LEARNING-ENABLED PREDICTION OF TRANSIENT INJECTION MAP IN AUTOMOTIVE INJECTORS WITH UNCERTAINTY QUANTIFICATION

Accurate prediction of injection profiles is a critical aspect of linking injector operation with engine performance and emissions. However, highly resolved injector simulations can take one to two weeks of wall-clock time, which is incompatible with engine design cycles with desired turnaround times of less than a day. Hence, it is important to reduce the time-to-solution of the internal flow simulations by several orders of magnitude to make it compatible with engine simulations. This work demonstrates a data-driven approach for tackling the computational overhead of injector simulations, whereby the transient injection profiles are emulated for a side-oriented, single-hole diesel injector using a Bayesian machine-learning framework. First, an interpretable Bayesian learning strategy was employed to understand the effect of design parameters on the total void fraction field. Then, autoencoders are utilized for efficient dimensionality reduction of the flowfields. Gaussian process models are finally used to predict the spatiotemporal void fraction field at the injector exit for unknown operating conditions. The Gaussian process models produce principled uncertainty estimates associated with the emulated flowfields, which provide the engine designer with valuable information of where the data-driven predictions can be trusted in the design space. The Bayesian flowfield predictions are compared with the corresponding predictions from a deep neural network, which has been transfer-learned from static needle simulations from a previous work by the authors. The emulation framework can predict the void fraction field at the exit of the orifice within a few seconds, thus achieving a speed-up factor of up to 38 x 10(6) over the traditional simulation-based approach of generating transient injection maps.

machine learning↗
DOE OSTI2023

Deep learning uncertainty quantification for clinical text classification

Machine learning algorithms are expected to work side-by-side with humans in decision-making pipelines. Thus, the ability of classifiers to make reliable decisions is of paramount importance. Deep neural networks (DNNs) represent the state-of-the-art models to address real-world classification. Although the strength of activation in DNNs is often correlated with the network’s confidence, in-depth analyses are needed to establish whether they are well calibrated. In this paper, we demonstrate the use of DNN-based classification tools to benefit cancer registries by automating information extraction of disease at diagnosis and at surgery from electronic text pathology reports from the US National Cancer Institute (NCI) Surveillance, Epidemiology, and End Results (SEER) population-based cancer registries. In particular, we introduce multiple methods for selective classification to achieve a target level of accuracy on multiple classification tasks while minimizing the rejection amount—that is, the number of electronic pathology reports for which the model’s predictions are unreliable. We evaluate the proposed methods by comparing our approach with the current in-house deep learning-based abstaining classifier. Overall, all the proposed selective classification methods effectively allow for achieving the targeted level of accuracy or higher in a trade-off analysis aimed to minimize the rejection rate. On in-distribution validation and holdout test data, with all the proposed methods, we achieve on all tasks the required target level of accuracy with a lower rejection rate than the deep abstaining classifier (DAC). Interpreting the results for the out-of-distribution test data is more complex; nevertheless, in this case as well, the rejection rate from the best among the proposed methods achieving 97% accuracy or higher is lower than the rejection rate based on the DAC. We show that although both approaches can flag those samples that should be manually reviewed and labeled by human annotators, the newly proposed methods retain a larger fraction and do so without retraining—thus offering a reduced computational cost compared with the in-house deep learning-based abstaining classifier.

59 BASIC BIOLOGICAL SCIENCES↗