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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Benchmarking optimization methods for materials research: Gradient descent and Bayesian optimization for lithium-ion battery aging diagnostics

Accurate and efficient parameter estimation is essential for battery diagnostics and aging analysis. Here, in this study, we compare two optimization-based approaches—gradient descent and Bayesian optimization—for extracting parameters from differential voltage analysis in lithium-ion batteries. While these techniques are widely used, their relative strengths and limitations for this application are not well understood. The study evaluates the trade-offs between these methods in terms of result quality, computational cost, and reliability within this specific application. The diagnostic results from our battery data suggest adopting gradient descent as an initial method for rapid and efficient analysis, while employing more stable optimization techniques, such as Bayesian optimization, as a verification step to mitigate potential instability. Comparing the two methods provides information on algorithmic choice, while inspiring further discussions on selecting appropriate techniques for specific research tasks.

Zhao, Ziqing [Boston Univ., MA (United States)] (O↗
DOE OSTI2025

Karhunen–Loève deep learning method for surrogate modeling and approximate Bayesian parameter estimation

We evaluate the performance of the Karhunen-Loève Deep Neural Network (KL-DNN) framework for surrogate modeling and approximate Bayesian parameter estimation in partial differential equation models. In the surrogate model, the Karhunen-Loève (KL) expansions are used for the dimensionality reduction of the number of unknown parameters and variables, and a deep neural network is employed to relate the reduced space of parameters to that of the state variables. The KL-DNN surrogate model is used to formulate a maximum-a-posteriori-like least-squares problem, which is randomized to draw samples of the posterior distribution of the parameters. We test the proposed framework for a hypothetical unconfined aquifer via comparison with the forward MODFLOW and inverse PEST++ iterative ensemble smoother (IES) solutions as well as the state-of-the-art Fourier neural operator (FNO) and deep operator networks (DeepONets) operator learning surrogate models. Our results show that the KL-DNN surrogate model outperforms FNO and DeepONet for forward predictions. For solving inverse problems, the randomized algorithm provides the same or more accurate Bayesian predictions of the parameters than IES as evidenced by the higher log-predictive probability of both the estimated parameter field and the forecast hydraulic head. The posterior mean obtained from the randomized algorithm is closer to the reference parameter field than that obtained with FNO as the maximum a posteriori estimate.

Approximate Bayesian inference↗
DOE OSTI2022

Bayesian Monte-Carlo Framework: New Methods for Resonance Parameter Evaluation [Slides]

BMC evaluation is a tool to address imperfect data & models, non-linear models, and non-normal PDFs. ENDF-6 format does not allow non-normal parameter PDFs. Storing posterior sets allow for variance, covariance, skewness, etc. To better predict criticality, we could document non-normal parameter PDFs (i.e. asymmetric uncertainty), consider non-linear sensitivity of $\kappa$ eff to resonance parameters, and reduce uncertainty in key resonance parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2012

Parametric 3D Atmospheric Reconstruction in Highly Variable Terrain with Recycled Monte Carlo Paths and an Adapted Bayesian Inference Engine

We describe a method for accelerating a 3D Monte Carlo forward radiative transfer model to the point where it can be used in a new kind of Bayesian retrieval framework. The remote sensing challenge is to detect and quantify a chemical effluent of a known absorbing gas produced by an industrial facility in a deep valley. The available data is a single low resolution noisy image of the scene in the near IR at an absorbing wavelength for the gas of interest. The detected sunlight has been multiply reflected by the variable terrain and/or scattered by an aerosol that is assumed partially known and partially unknown. We thus introduce a new class of remote sensing algorithms best described as "multi-pixel" techniques that call necessarily for a 3D radaitive transfer model (but demonstrated here in 2D); they can be added to conventional ones that exploit typically multi- or hyper-spectral data, sometimes with multi-angle capability, with or without information about polarization. The novel Bayesian inference methodology uses adaptively, with efficiency in mind, the fact that a Monte Carlo forward model has a known and controllable uncertainty depending on the number of sun-to-detector paths used.

Monte Carlo↗
NASA NTRSDate not supplied

Uncertainty Quantification of Inducer Natural Frequency using Conditional Assessment of Modeling and Modal Testing of Simpler Systems

The low pressure fuel pump inducer of the new Space Launch System RS25 core stage engine operates in a highly complex environment that substantially affects its modal characteristics. Some of the more important effects are fluid-added mass resulting from operation within a light liquid (Hydrogen), and the magnification of this effect due to tight tip clearance. Since higher order cavitation has been identified as a significant harmonic driver, knowledge of the natural frequency of potentially excitable modes is critical for safe operation, but this frequency cannot be measured during the severe operational environment. A comprehensive testing and analysis program has therefore been performed over the last four years to identify the nominal value and uncertainty of the frequency by modeling and testing four simpler structures which share some of the characteristics of the operational inducer. This testing was used to assess and adjust modeling techniques and excellent correlation was achieved. Identification of the uncertainty in the inducer frequency itself was still problematic, however. This difficulty led to an investigation of Bayesian uncertainty quantification techniques, and to the application of the relatively simple technique of Multi-Variate Normal conditional distributions to calculate the inducer natural frequency uncertainty. Assumptions on prior distributions of uncertainty of the fluid-added mass and tip clearance effect are initially applied to models of each of the simple structures and the inducer itself, and these uncertainties are propagated to generate natural frequencies using design of experiments. Simple response surfaces are then created from this data in order to calculate a Covariance Matrix relating all of these natural frequencies. Finally, the results from modal test of the simple structures are considered to be observations and used to calculate the conditional variance of the desired inducer frequencies. As this method is less rigorous than more complicated Bayesian methods reported in the literature, a conservative factor is applied to the result, but the resulting uncertainty is still significantly less than originally estimated and will greatly assist certification of the inducer for use in the engine.

Uncertainty Quantification↗
NASA NTRSDate not supplied

Uncertainty Quantification of Inducer Eigenvalues using Conditional Assessment of Models and Modal Test of Simpler Systems

The low pressure fuel pump inducer of the new Space Launch System RS25 core stage engine operates in a highly complex environment that substantially affects its modal characteristics. Some of the more important effects are fluid-added mass resulting from operation within a light liquid (Hydrogen), and the magnification of this effect due to tight tip clearance. Since higher order cavitation has been identified as a significant harmonic driver, knowledge of the natural frequency of potentially excitable modes is critical for safe operation, but this frequency cannot be measured during the severe operational environment. A comprehensive testing and analysis program has therefore been performed over the last four years to identify the nominal value and uncertainty of the frequency by modeling and testing four simpler structures which share some of the characteristics of the operational inducer. This testing was used to assess and adjust modeling techniques and excellent correlation was achieved. Identification of the uncertainty in the inducer frequency itself was still problematic, however. This difficulty led to an investigation of Bayesian uncertainty quantification techniques, and to the application of the relatively simple technique of Multi-Variate Normal conditional distributions to calculate the inducer natural frequency uncertainty. Assumptions on prior distributions of uncertainty of the fluid-added mass and tip clearance effect are initially applied to models of each of the simple structures and the inducer itself, and these uncertainties are propagated to generate natural frequencies using design of experiments. Simple response surfaces are then created from this data in order to calculate a Covariance Matrix relating all of these natural frequencies. Finally, the results from modal test of the simple structures are considered to be observations and used to calculate the conditional variance of the desired inducer frequencies. As this method is less rigorous than more complicated Bayesian methods reported in the literature, a conservative factor is applied to the result, but the resulting uncertainty is still significantly less than originally estimated and will greatly assist certification of the inducer for use in the engine.

Uncertainty Quantification↗
NASA NTRS2023

Solar Activity Relations in Energetic Electron Events Measured By the MESSENGER Mission

Aims. We perform a statistical study of the relations between the properties of solar energetic electron (SEE) events measured by the MESSENGER mission from 2010 to 2015 and the parameters of the respective parent solar activity phenomena in order to identify the potential correlations between them. During the time of analysis, the MESSENGER heliocentric distance varied between 0.31 and 0.47 au. Methods. We used a published list of 61 SEE events measured by MESSENGER, which includes information on the near-relativistic electron peak intensities, the peak-intensity energy spectral indices, and the measured X-ray peak intensity of the flares related to the SEE events. Taking advantage of multi-viewpoint remote-sensing observations, we reconstructed, whenever possible, the associated coronal mass ejections (CMEs) and shock waves; and we determined the three-dimensional (3D) properties (location, speed, and width) of the CMEs and the maximum speed of the 3D CME-driven shocks in the corona. We used different methods (Spearman, Pearson, and a Bayesian approach, namely the Kelly method to linear regression) to estimate the correlation coefficients between the flare intensity, maximum speed at the apex of the CME-driven shock, CME speed at the apex, and CME width with the electron peak intensities and with the energy spectral indices. In this statistical study, we considered and addressed the limitations of the particle instrument on board MESSENGER (elevated background intensity level, anti-Sun pointing). Results. There is an asymmetry to the east in the range of connection angles (CAs) for which the SEE events present the highest peak intensities, where the CA is the longitudinal separation between the footpoint of the magnetic field connecting to the spacecraft and the flare location. Based on this asymmetry, we define a subsample of well-connected events as when −65° ≤ CA ≤ +33°. For the well-connected sample, we find moderate to strong correlations between the near-relativistic electron peak intensity and the 3D CME-driven shock maximum speed at the apex (Spearman: cc = 0.53 ± 0.05; Pearson: cc = 0.65 ± 0.04; Kelly: cc = 0.87 ± 0.20), the flare peak intensity (Spearman: cc = 0.63 ± 0.03; Pearson: cc = 0.59 ± 0.03; Kelly: cc = 0.74 ± 0.30), and the 3D CME speed at the apex (Spearman: cc = 0.50 ± 0.04; Pearson: cc = 0.46 ± 0.03; Kelly: cc = 0.60 ± 0.39). When including poorly connected events (full sample), the relations between the peak intensities and the solar-activity phenomena are blurred, showing lower correlation coefficients. Conclusions. Based on the comparison of the correlation coefficients presented in this study using near 0.4 au data, (1) both flare and shock-related processes may contribute to the acceleration of near relativistic electrons in large SEE events, in agreement with previous studies based on near 1 au data; and (2) the maximum speed of the CME-driven shock is a better parameter to investigate particle-acceleration-related mechanisms than the average CME speed, as suggested by the stronger correlation with the SEE peak intensities.

Sun↗
DOE OSTI2022

Bayesian estimation of the $S$ factor and thermonuclear reaction rate for 16 O(p, γ) 17 F

The 16 O(p, γ) 17 F reaction is the slowest hydrogen-burning process in the CNO mass region. Its thermonuclear rate sensitively impacts predictions of oxygen isotopic ratios in a number of astrophysical sites, including AGB stars. The reaction has been measured several times at low bombarding energies using a variety of techniques. The most recent evaluated experimental rates have a reported uncertainty of about 7.5% below 1 GK. However, the previous rate estimate represents a best guess only and was not based on rigorous statistical methods. We apply a Bayesian model to fit all reliable 16 O(p, γ) 17 F cross section data, and take into account independent contributions of statistical and systematic uncertainties. The nuclear reaction model employed is a single-particle potential model involving a Woods-Saxon potential for generating the radial bound state wave function. The model has three physical parameters, the radius and diffuseness of the Woods-Saxon potential, and the asymptotic normalization coefficients (ANCs) of the final bound state in 17 F. Here, we find that performing the Bayesian S -factor fit using ANCs as scaling parameters has a distinct advantage over adopting spectroscopic factors instead. Based on these results, we present the first statistically rigorous estimation of experimental 16 O(p, γ) 17 F reaction rates, with uncertainties (±4.2%) of about half the previously reported values.

6 ≤ A ≤ 19↗
DOE OSTI2024

A Semi‐Mechanistic Model for Partitioning Evapotranspiration Reveals Transpiration Dominates the Water Flux in Drylands

Abstract Popular evapotranspiration (ET) partitioning methods make assumptions that might not be well‐suited to dryland ecosystems, such as high sensitivity of plant water‐use efficiency (WUE) to vapor pressure deficit (VPD). Our objectives were to (a) create an ET partitioning model that can produce fine‐scale estimates of transpiration (T) in drylands, and (b) use this approach to evaluate how climate controls T and WUE across ecosystem types and timescales along a dryland aridity gradient. We developed a novel, semi‐mechanistic ET partitioning method using a Bayesian approach that constrains abiotic evaporation using process‐based models, and loosely constrains time‐varying WUE within an autoregressive framework. We used this method to estimate daily T and weekly WUE across seven dryland ecosystem types and found that T dominates ET across the aridity gradient. Then, we applied cross‐wavelet coherence analysis to evaluate the temporal coherence between focal response variables (WUE and T/ET) and environmental variables. At yearly scales, we found that WUE at less arid, higher elevation sites was primarily limited by atmospheric moisture demand, and WUE at more arid, lower elevation sites was primarily limited by moisture supply. At sub‐yearly timescales, WUE and VPD were sporadically correlated. Hence, ecosystem‐scale dryland WUE is not always sensitive to changes in VPD at short timescales, despite this being a common assumption in many ET partitioning models. This new ET partitioning method can be used in dryland ecosystems to better understand how climate influences physically and biologically driven water fluxes.

Environmental Sciences & Ecology↗
DOE OSTI2021

On the analysis of signal peaks in pulse-height spectra

The estimation of the signal location and intensity of a peak in a pulse height spectrum is important for X- ray and γ-ray spectroscopy, charged-particle spectrometry, liquid chromatography, and many other subfields. However, both the ‘‘centroid’’ and ‘‘signal intensity’’ of a peak in a pulse-height spectrum are ill-defined quantities and different methods of analysis will yield different numerical results. Here, we apply three methods of analysis. Method A is based on simple count summation and is likely the technique most frequently applied in practice. The analysis is straightforward and fast, and does not involve any statistical modeling. We find that it provides reliable results only for high signal-to-noise data, but has severe limitations in all other cases. Method B employs a Bayesian model to extract signal counts and centroid from the measured total and background counts. The resulting values are derived from the respective posteriors and, therefore, have a rigorous statistical meaning. The method makes no assumptions about the peak shape. It yields reliable and relatively small centroid uncertainties. However, it provides relatively large signal count uncertainties. Method C makes a strong assumption regarding the peak shape by fitting a Gaussian function to the data. Furthermore, the fit is based again on a Bayesian model. Although Method C requires careful consideration of the Gaussian width (usually given by the detector resolution) used in the fitting, it provides reliable values and relatively small uncertainties both for the signal counts and the centroid.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

A Model Calibration Method for Grid-Forming Inverters Using Iterative Bayesian Optimization

As inverter-based resources (IBRs) are rapidly deployed, especially at the distribution and microgrid levels, the need to include their accurate representations in power systems models increases. With well-calibrated models, IBR-interactions can be examined, preventing any stability and operational issues, especially in islanded systems. This paper proposes a method to calibrate generic inverter models using Bayesian optimization, but with a parameter-grouping approach to improve speed and accuracy. This approach is illustrated for a grid-forming inverter using synthetic data and field measurements from a simple IBRbased microgrid. Tests show that the calibration algorithm has modest computation cost and is robust to noisy measurements..

Biswas, Shuchismita↗
DOE OSTI2021

Validation Metrics for Fixed Effects and Mixed-Effects Calibration

The modern scientific process often involves the development of a predictive computational model. To improve its accuracy, a computational model can be calibrated to a set of experimental data. A variety of validation metrics can be used to quantify this process. Some of these metrics have direct physical interpretations and a history of use, while others, especially those for probabilistic data, are more difficult to interpret. In this work, a variety of validation metrics are used to quantify the accuracy of different calibration methods. Frequentist and Bayesian perspectives are used with both fixed effects and mixed-effects statistical models. Through a quantitative comparison of the resulting distributions, the most accurate calibration method can be selected. Two examples are included which compare the results of various validation metrics for different calibration methods. It is quantitatively shown that, in the presence of significant laboratory biases, a fixed effects calibration is significantly less accurate than a mixed-effects calibration. This is because the mixed-effects statistical model better characterizes the underlying parameter distributions than the fixed effects model. The results suggest that validation metrics can be used to select the most accurate calibration model for a particular empirical model with corresponding experimental data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Meas. K+ -Ar Total Inelastic Cross Section at ProtoDUNE-SP

ProtoDUNE-SP is a single-phase liquid argon time projection chamber that took hadron test beam data in 2018. The test beam included positively charged kaons with test beam momenta of 6 GeV/c and 7 GeV/c, providing a sample to study kaons to benefit future DUNE proton decay and neutrino interaction studies with kaons in the final state. The total inelastic cross section of a positively charged kaon was measured at these test beam settings using the LArIAT thin-slice method of dividing the wires of the time projection chamber into target slices for calculating the cross section, which leverages the monolithic quality of liquid argon detectors. A Bayesian-like unfolding method using RooUnfold was applied to both the incident and interacting slice distributions to measure the cross sections at both test beam momenta. The talk will discuss the method of unfolding, optimization studies for unfolding, and applying systematic uncertainties using a LArIAT-style hadronic cross section using unfolding to extract a kaon total inelastic cross section.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Local Bayesian Dirichlet mixing of imperfect models

Abstract To improve the predictability of complex computational models in the experimentally-unknown domains, we propose a Bayesian statistical machine learning framework utilizing the Dirichlet distribution that combines results of several imperfect models. This framework can be viewed as an extension of Bayesian stacking. To illustrate the method, we study the ability of Bayesian model averaging and mixing techniques to mine nuclear masses. We show that the global and local mixtures of models reach excellent performance on both prediction accuracy and uncertainty quantification and are preferable to classical Bayesian model averaging. Additionally, our statistical analysis indicates that improving model predictions through mixing rather than mixing of corrected models leads to more robust extrapolations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2005

Predicting Software Suitability Using a Bayesian Belief Network

The ability to reliably predict the end quality of software under development presents a significant advantage for a development team. It provides an opportunity to address high risk components earlier in the development life cycle, when their impact is minimized. This research proposes a model that captures the evolution of the quality of a software product, and provides reliable forecasts of the end quality of the software being developed in terms of product suitability. Development team skill, software process maturity, and software problem complexity are hypothesized as driving factors of software product quality. The cause-effect relationships between these factors and the elements of software suitability are modeled using Bayesian Belief Networks, a machine learning method. This research presents a Bayesian Network for software quality, and the techniques used to quantify the factors that influence and represent software quality. The developed model is found to be effective in predicting the end product quality of small-scale software development efforts.

Beaver, Justin M.↗
DOE OSTI2022

Bayesian optimized collection strategies for fatigue strength testing

Abstract A statistical framework is presented enabling optimal sampling and analysis of constant life fatigue data. Protocols using Bayesian maximum entropy sampling are built based on conventional staircase and stress step methods, reducing the requirement of prior knowledge for data collection. The Bayesian Staircase method shows improved parameter estimation efficiency, and the Bayesian Stress Step method shows equal accuracy to the standard method at larger step size allowing experimentalists to lessen concerns of loading history. Statistical methods for determining model suitability are shown, highlighting the influence of protocol. Experimental validation is performed, showing the applicability of the methods in laboratory testing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Uncertainty quantification in machine learning for engineering design and health prognostics: A tutorial

On top of machine learning (ML) models, uncertainty quantification (UQ) functions as an essential layer of safety assurance that could lead to more principled decision making by enabling sound risk assessment and management. The safety and reliability improvement of ML models empowered by UQ has the potential to significantly facilitate the broad adoption of ML solutions in high-stakes decision settings, such as healthcare, manufacturing, and aviation, to name a few. In this tutorial, we aim to provide a holistic lens on emerging UQ methods for ML models with a particular focus on neural networks and the applications of these UQ methods in tackling engineering design as well as prognostics and health management problems. Towards this goal, we start with a comprehensive classification of uncertainty types, sources, and causes pertaining to UQ of ML models. Next, we provide a tutorial-style description of several state-of-the-art UQ methods: Gaussian process regression, Bayesian neural network, neural network ensemble, and deterministic UQ methods focusing on spectral-normalized neural Gaussian process. Established upon the mathematical formulations, we subsequently examine the soundness of these UQ methods quantitatively and qualitatively (by a toy regression example) to examine their strengths and shortcomings from different dimensions. Then, we review quantitative metrics commonly used to assess the quality of predictive uncertainty in classification and regression problems. Afterward, we discuss the increasingly important role of UQ of ML models in solving challenging problems in engineering design and health prognostics. In conclusion, two case studies with source codes available on GitHub are used to demonstrate these UQ methods and compare their performance in the life prediction of lithium-ion batteries at the early stage (case study 1) and the remaining useful life prediction of turbofan engines (case study 2).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Accelerating the design of lattice structures using machine learning

Lattices remain an attractive class of structures due to their design versatility; however, rapidly designing lattice structures with tailored or optimal mechanical properties remains a significant challenge. With each added design variable, the design space quickly becomes intractable. To address this challenge, research efforts have sought to combine computational approaches with machine learning (ML)-based approaches to reduce the computational cost of the design process and accelerate mechanical design. While these efforts have made substantial progress, significant challenges remain in (1) building and interpreting the ML-based surrogate models and (2) iteratively and efficiently curating training datasets for optimization tasks. Here, we address the first challenge by combining ML-based surrogate modeling and Shapley additive explanation (SHAP) analysis to interpret the impact of each design variable. We find that our ML-based surrogate models achieve excellent prediction capabilities (R 2 > 0.95) and SHAP values aid in uncovering design variables influencing performance. We address the second challenge by utilizing active learning-based methods, such as Bayesian optimization, to explore the design space and report a 5 × reduction in simulations relative to grid-based search. Collectively, these results underscore the value of building intelligent design systems that leverage ML-based methods for uncovering key design variables and accelerating design.

36 MATERIALS SCIENCE↗