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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Resilience Assessment for Distribution Systems during Hurricanes: A Learning-Based Framework

This paper presents a proactive strategy for hurricane-resilient distribution systems. It proposes a Bayesian Neural Network-based outage prediction model considering various parameters, including electrical components, and weather and environmental factors. Addressing challenges in imbalanced outage datasets, a Bias-Variance Tradeoff method is proposed. A resilience assessment model quantifies resilience indices, providing insights into system weaknesses. The approach identifies weak points and serves as a planning benchmark. Numerical results on the modified IEEE 123-node test system demonstrate effectiveness in realistic hurricane scenarios.

Vahedi, Soroush↗
DOE OSTI2025

Next-Level Energy Management in Manufacturing: Facility-Level Energy Digital Twin Framework Based on Machine Learning and Automated Data Collection

This research introduces an energy prediction framework at the facility level supported by automated data collection and machine learning models. It investigates whether reducing the prediction time scale allows for applying more complex machine learning techniques and if those techniques improve the prediction accuracy. The primary advantages of this framework lie in its automation of the energy prediction process and its provision of real-time energy data suitable for use in energy dashboards or digital twins. A sitewide dataset was created by combining 15 min energy and daily production data of five shops—assembly, battery, body (electric), body (gas), and paint—from a globally recognized electric vehicle manufacturer. Various machine learning models were evaluated on daily, weekly, and monthly datasets, including, in increasingly complex order: naïve, simple linear regression, net regularized generalized linear regression, principal component regression, k-nearest neighbor, random forest, and Bayesian regularized neural network. Compared to the current state-of-the-art energy consumption prediction for the industrial facility level, this research investigates more complex models and smaller time intervals for higher accuracy. The findings revealed that the more complex monthly models require a minimum of a year and a half of data to operate, while weekly models demand a year of data to achieve improved accuracy. Daily models can operate with only six months of data but exhibit poor performance due to reduced prediction accuracy of production. Key challenges identified include access to reliable, high-quality energy and production data and the initial demand for human labor.

digital twin↗
DOE OSTI2025

Uncertainty Quantification for Neutron Shield Using Convolutional Neural Networks

Uncertainty quantification from radiation transport calculations was conducted using a Bayesian inference approach. A surrogate model, using a convolutional neural network, was employed to emulate the neutron fluence, which was simulated with a Monte Carlo radiation transport model. This allowed for a computationally cheap approach to evaluate input parameters and to sample their corresponding posterior probability distributions. Experimental data from the literature were employed to perform uncertainty quantification studies for concrete shields. As a result, the method is a nonintrusive approach that enables studies with multiple input parameters and can be applied to any radiation transport model.

Bayesian inference↗
NASA NTRS2004

Fossil Signatures Using Elemental Abundance Distributions and Bayesian Probabilistic Classification

Elemental abundances (C6, N7, O8, Na11, Mg12, Al3, P15, S16, Cl17, K19, Ca20, Ti22, Mn25, Fe26, and Ni28) were obtained for a set of terrestrial fossils and the rock matrix surrounding them. Principal Component Analysis extracted five factors accounting for the 92.5% of the data variance, i.e. information content, of the elemental abundance data. Hierarchical Cluster Analysis provided unsupervised sample classification distinguishing fossil from matrix samples on the basis of either raw abundances or PCA input that agreed strongly with visual classification. A stochastic, non-linear Artificial Neural Network produced a Bayesian probability of correct sample classification. The results provide a quantitative probabilistic methodology for discriminating terrestrial fossils from the surrounding rock matrix using chemical information. To demonstrate the applicability of these techniques to the assessment of meteoritic samples or in situ extraterrestrial exploration, we present preliminary data on samples of the Orgueil meteorite. In both systems an elemental signature produces target classification decisions remarkably consistent with morphological classification by a human expert using only structural (visual) information. We discuss the possibility of implementing a complexity analysis metric capable of automating certain image analysis and pattern recognition abilities of the human eye using low magnification optical microscopy images and discuss the extension of this technique across multiple scales.

Hoover, Richard B.↗
DOE OSTI2025

FastBNNs

FastBNNs is a Python package implementing open-source algorithms for fast Bayesian inference of neural networks.

Schodt, David↗
DOE OSTI2025

Application of deep learning to single-shot gas-phase laser-induced breakdown spectroscopy

Single-shot fs laser-induced breakdown spectroscopy (LIBS) has the potential to capture ns-scale electrode desorption phenomena in pulsed power fusion drivers. However, the successful implementation of the diagnostic for this purpose is challenging, as it requires interpreting single-shot measurements collected from low-density gas mixtures. In this work, we demonstrate the efficacy of a Bayesian-optimized convolutional neural network (CNN) to interpret these measurements. We generated 256 distinct measurement conditions at relevant gas pressures ranging from 80–530 mTorr by mixing 100–250 sccm H 2 and 50–200 sccm CH 4 in increments of 10 sccm. Despite the considerable overlap between signals separated by 20 sccm, the CNN is able to predict the H 2 flow rate with a root-mean-square error (RMSE) of 15.9 sccm and the CH 4 flow rate with an RMSE of 12.0 sccm. The average relative prediction error is <9% for each gas and largely remains below or near 10%.

Brown, Nathan Parnell [Sandia National Lab. (SNL-N↗
DOE OSTI2025

Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: a System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling

Deep neural networks (DNNs) are increasingly important to scientific computing and engineering system simulations. Accurate uncertainty quantification (UQ) for DNNs is critical in safety-sensitive engineering domains. Traditional Deep Ensemble (DE) methods, while easy to implement, frequently suffer from poorly calibrated uncertainty estimates and limited predictive accuracy due to reliance on fixed architectures with varied weight initializations. To address these issues, we introduce a workflow that combines Bayesian Optimization (BO) and DE. The workflow is modular, scalable, and integrates parallel BO initialized with Sobol sequences to individually optimize the hyperparameters of each ensemble member. This method enhances ensemble diversity, improves predictive accuracy, and provides reliable uncertainty estimates. We evaluate the proposed BODE approach in a sodium fast reactor thermal stratification modeling case study, where we used a densely connected convolutional neural network to predict turbulent viscosity during the reactor transient with consideration of data noise. We benchmark its performance against several optimization approaches, including baseline deep ensemble, evolutionary algorithm-optimized ensemble, ensemble formed via random search combined with greedy selection, and a BO ensemble using random initialization. Here, our results demonstrate superior performance of the developed BODE approach. In noise-free scenarios, BODE notably reduces incorrect aleatoric uncertainty and significantly enhances predictive accuracy. Under conditions of 5% and 10% Gaussian noise, BODE adaptively quantifies uncertainty proportional to data noise, achieving up to an 80% reduction in root mean square error compared to baseline methods and producing well-calibrated prediction intervals.

Bayesian optimization↗
NASA NTRS2005

Probabilisitc Geobiological Classification Using Elemental Abundance Distributions and Lossless Image Compression in Recent and Modern Organisms

Last year we presented techniques for the detection of fossils during robotic missions to Mars using both structural and chemical signatures[Storrie-Lombardi and Hoover, 2004]. Analyses included lossless compression of photographic images to estimate the relative complexity of a putative fossil compared to the rock matrix [Corsetti and Storrie-Lombardi, 2003] and elemental abundance distributions to provide mineralogical classification of the rock matrix [Storrie-Lombardi and Fisk, 2004]. We presented a classification strategy employing two exploratory classification algorithms (Principal Component Analysis and Hierarchical Cluster Analysis) and non-linear stochastic neural network to produce a Bayesian estimate of classification accuracy. We now present an extension of our previous experiments exploring putative fossil forms morphologically resembling cyanobacteria discovered in the Orgueil meteorite. Elemental abundances (C6, N7, O8, Na11, Mg12, Ai13, Si14, P15, S16, Cl17, K19, Ca20, Fe26) obtained for both extant cyanobacteria and fossil trilobites produce signatures readily distinguishing them from meteorite targets. When compared to elemental abundance signatures for extant cyanobacteria Orgueil structures exhibit decreased abundances for C6, N7, Na11, All3, P15, Cl17, K19, Ca20 and increases in Mg12, S16, Fe26. Diatoms and silicified portions of cyanobacterial sheaths exhibiting high levels of silicon and correspondingly low levels of carbon cluster more closely with terrestrial fossils than with extant cyanobacteria. Compression indices verify that variations in random and redundant textural patterns between perceived forms and the background matrix contribute significantly to morphological visual identification. The results provide a quantitative probabilistic methodology for discriminating putatitive fossils from the surrounding rock matrix and &om extant organisms using both structural and chemical information. The techniques described appear applicable to the geobiological analysis of meteoritic samples or in situ exploration of the Mars regolith. Keywords: cyanobacteria, microfossils, Mars, elemental abundances, complexity analysis, multifactor analysis, principal component analysis, hierarchical cluster analysis, artificial neural networks, paleo-biosignatures

Storrie-Lombardi, Michael C.↗
DOE OSTI2026

BMINN: Learning chemical potentials and parameters from voltage data for multi-phase battery modeling

Free-energy landscapes and chemical potentials govern the dynamics of phase transitions, transport, and stability in functional materials, yet they remain experimentally inaccessible under realistic operating conditions. Here we introduce a Bayesian model-integrated neural network (BMINN) that embeds physics-based formulations of non-autonomous partial differential-algebraic equations into probabilistic learning. This approach reconstructs hidden thermodynamics directly from macroscopic current-voltage data, providing quantitative access to metastable states, staging transitions, and energy barriers without synchrotron probes. Demonstrated on lithium-graphite electrodes, BMINN recovers full Gibbs free-energy landscapes with fidelity validated against operando X-ray diffraction. The framework generalizes across dynamical regimes, enabling accurate voltage prediction, internal state estimation, and inference of governing parameters. Beyond batteries, BMINN exemplifies a broadly applicable strategy for learning missing physics in multiphase, non-equilibrium systems, offering a new pathway to uncover hidden thermodynamic functions across condensed matter and materials physics.

25 ENERGY STORAGE↗
NASA NTRS2003

Use of Soft Computing Technologies For Rocket Engine Control

The problem to be addressed in this paper is to explore how the use of Soft Computing Technologies (SCT) could be employed to further improve overall engine system reliability and performance. Specifically, this will be presented by enhancing rocket engine control and engine health management (EHM) using SCT coupled with conventional control technologies, and sound software engineering practices used in Marshall s Flight Software Group. The principle goals are to improve software management, software development time and maintenance, processor execution, fault tolerance and mitigation, and nonlinear control in power level transitions. The intent is not to discuss any shortcomings of existing engine control and EHM methodologies, but to provide alternative design choices for control, EHM, implementation, performance, and sustaining engineering. The approaches outlined in this paper will require knowledge in the fields of rocket engine propulsion, software engineering for embedded systems, and soft computing technologies (i.e., neural networks, fuzzy logic, and Bayesian belief networks), much of which is presented in this paper. The first targeted demonstration rocket engine platform is the MC-1 (formerly FASTRAC Engine) which is simulated with hardware and software in the Marshall Avionics & Software Testbed laboratory that

Trevino, Luis C.↗
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 OSTI2024

Calibrating Bayesian generative machine learning for Bayesiamplification

Recently, combinations of generative and Bayesian deep learning have been introduced in particle physics for both fast detector simulation and inference tasks. These neural networks aim to quantify the uncertainty on the generated distribution originating from limited training statistics. The interpretation of a distribution-wide uncertainty however remains ill-defined. We show a clear scheme for quantifying the calibration of Bayesian generative machine learning models. For a Continuous Normalizing Flow applied to a low-dimensional toy example, we evaluate the calibration of Bayesian uncertainties from either a mean-field Gaussian weight posterior, or Monte Carlo sampling network weights, to gauge their behaviour on unsteady distribution edges. Well calibrated uncertainties can then be used to roughly estimate the number of uncorrelated truth samples that are equivalent to the generated sample and clearly indicate data amplification for smooth features of the distribution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Extraction of the Collins-Soper Kernel from a Joint Analysis of Experimental and Lattice Data

We present a first joint extraction of the Collins-Soper kernel (CSK) combining experimental and lattice QCD data in the context of an analysis of transverse-momentum-dependent distributions (TMDs). Based on a neural-network parametrization, we perform a Bayesian reweighting of an existing fit of TMDs using lattice data, as well as a joint TMD fit to lattice and experimental data. We consistently find that the inclusion of lattice information shifts the central value of the CSK by approximately 10% and reduces its uncertainty by 40%–50%, highlighting the potential of lattice inputs to improve TMD extractions.

Avkhadiev, Artur [Massachusetts Inst. of Technolog↗
DOE OSTI2025

Demonstrate new plasticity models for doped UO 2 that capture dislocation mechanisms

In light water reactors, fuel vendors are investigating the use of dopants to modify the properties of UO 2 pellets, with the goal of improving pellet-cladding mechanical interactions during operation. Dopants are expected to ‘soften’ the pellets; that is, the doped pellets have higher plastic deformation than conventional UO 2 . This leads to a reduction in the severity of mechanical pellet-cladding interactions, helping to reduce the hoop strain on the cladding. By minimizing the strain exerted by the pellet on the cladding, it is anticipated that cladding performance under accident conditions can be enhanced (i.e., lowering the risk of burst during a LOCA). Dopants such as chromium (Cr) promote grain growth during pellet fabrication, leading to larger grains; therefore, understanding the link between chemistry, microstructure and mechanical deformation (enhanced creep rates) behavior of UO 2 is critical to helping operators further substantiate the benefits of doping UO 2 . Historically, the nuclear energy industry has relied on empirical models to make assessments of performance. Compared to empirical models, mechanistic physics-based models provide benefits, such as, fewer data points for validation and better extrapolation where experimental data is scarce or non-existent. In this report, Bayesian inference techniques have been applied to a previously developed lower length-scale-informed diffusional creep model. The objective is to i) infer lower-length-scale parameter distributions from available experiment and then ii) determine the uncertainties in the measurable quantity (in this case creep rates) after propagating the inferred lower length scale parameter uncertainties. The approach requires many evaluations of the model, which becomes computationally insurmountable; therefore, a neural-network model is trained to data obtained by sampling the full model over the most important parameters. This neural-network is then used in the Bayesian inference approach to determine probability distributions in the parameter values that represent the uncertainty in the model given what is known from the experiments (posterior). A significant reduction compared to conservative initial (prior) uncertainties is achieved through inference against the experimental data, demonstrating the efficacy of this approach. Furthermore, by accounting for uncertainties in the experimental conditions and sample non-stoichiometry, it is possible to resolve apparent discrepancies in experimental measurements within a self-consistent grain boundary (Coble) creep model that is sensitive to chemistry. This work has been written up and submitted to Nuclear Technology for a special issue on accelerated fuel qualification (AFQ). This uncertainty quantification (UQ) work not only improves the diffusional model, while accounting for uncertainty, but also establishes a framework which can readily be applied to the mechanistic models of dislocation deformation developed in this study. The most likely values from the Bayesian analysis are incorporated into our UO 2 diffusional creep model and a lower length scale-informed irradiation UO 2 creep mechanistic model to generate a dataset. This dataset has been provided to our INL collaborators for training an artificial neural network surrogate model, which will be implemented in the BISON fuel performance code to assess how the results differ from those currently obtained using a fully empirical model and that of using the nominal (uncalibrated) atomic scale parameters in our mechanistic model. Plastic deformation (creep and glide) in UO 2 is a complex phenomenon, governed by multiple underlying processes such as local defect concentrations, applied stresses, and microstructural characteristics. Consequently, there is a need for a meso-scale model with polycrystalline resolution capable of extrapolating to large grain sizes applicable to doped UO 2 , where data is limited and the model can help bridge the knowledge gap. By integrating atomistic data into the polycrystal LApx code, it becomes possible to predict dislocation climb and glide plasticity that simple analytical models cannot accurately represent. The application of atomic-scale data within LApx demonstrated the importance of climb and glide mechanisms in reproducing high-stress UO 2 behavior. Behaviors such as this are crucial to capture and implement in BISON, as parts of the fuel pellet can reach temperatures where glide can occur before pellet cracking. This model which captures dislocation based mechanisms for UO 2 is then used to stand up the doped model accounting for larger grain sizes. It was found that larger grain sizes can lead to enhanced deformation rates in the glide regime, and therefore can help with the pellet cladding mechanical interaction. Therefore if the fuel pellet reaches conditions (stress/temperature) where glide is active, the enhanced creep rates for larger grains in the glide regime (doped UO 2 ) can help with pellet cladding mechanical interactions. Plastic deformation in UO 2 involves multiple mechanisms, including diffusional creep, dislocation climb, and glide. This milestone contains two parts: (1) UQ of a pre-existing lower length scale informed mechanistic diffusional creep model, and (2) development of a new LApx based model for dislocation-mediated creep mechanisms in UO 2 , with application to large-grain doped UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Emulator-Based Bayesian Calibration of the CISNET Colorectal Cancer Models

Purpose To calibrate Cancer Intervention and Surveillance Modeling Network (CISNET)'s SimCRC, MISCAN-Colon, and CRC-SPIN simulation models of the natural history colorectal cancer (CRC) with an emulator-based Bayesian algorithm and internally validate the model-predicted outcomes to calibration targets.Methods We used Latin hypercube sampling to sample up to 50,000 parameter sets for each CISNET-CRC model and generated the corresponding outputs. We trained multilayer perceptron artificial neural networks (ANNs) as emulators using the input and output samples for each CISNET-CRC model. We selected ANN structures with corresponding hyperparameters (i.e., number of hidden layers, nodes, activation functions, epochs, and optimizer) that minimize the predicted mean square error on the validation sample. We implemented the ANN emulators in a probabilistic programming language and calibrated the input parameters with Hamiltonian Monte Carlo-based algorithms to obtain the joint posterior distributions of the CISNET-CRC models' parameters. We internally validated each calibrated emulator by comparing the model-predicted posterior outputs against the calibration targets.Results The optimal ANN for SimCRC had 4 hidden layers and 360 hidden nodes, MISCAN-Colon had 4 hidden layers and 114 hidden nodes, and CRC-SPIN had 1 hidden layer and 140 hidden nodes. The total time for training and calibrating the emulators was 7.3, 4.0, and 0.66 h for SimCRC, MISCAN-Colon, and CRC-SPIN, respectively. The mean of the model-predicted outputs fell within the 95% confidence intervals of the calibration targets in 98 of 110 for SimCRC, 65 of 93 for MISCAN, and 31 of 41 targets for CRC-SPIN.Conclusions Using ANN emulators is a practical solution to reduce the computational burden and complexity for Bayesian calibration of individual-level simulation models used for policy analysis, such as the CISNET CRC models. In this work, we present a step-by-step guide to constructing emulators for calibrating 3 realistic CRC individual-level models using a Bayesian approach.

artificial neural networks↗
DOE OSTI2024

DeepOpt

DeepOpt is a simple and easy-to-use library for performing Bayesian optimization, leveraging the powerful capabilities of BoTorch. Its key feature is the ability to use neural networks as surrogate functions during the optimization process, allowing Bayesian optimization to work smoothly even on large datasets and in many dimensions. DeepOpt also provides simplified wrappers for BoTorch fitting and optimization routines.

Kur, Eugene↗
DOE OSTI2025

A framework to evaluate machine learning crystal stability predictions

The rapid adoption of machine learning in various scientific domains calls for the development of best practices and community agreed-upon benchmarking tasks and metrics. We present Matbench Discovery as an example evaluation framework for machine learning energy models, here applied as pre-filters to first-principles computed data in a high-throughput search for stable inorganic crystals. We address the disconnect between (1) thermodynamic stability and formation energy and (2) retrospective and prospective benchmarking for materials discovery. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with adaptive user-defined weighting of various performance metrics allowing researchers to prioritize the metrics they value most. To answer the question of which machine learning methodology performs best at materials discovery, our initial release includes random forests, graph neural networks, one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials. We highlight a misalignment between commonly used regression metrics and more task-relevant classification metrics for materials discovery. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV per atom above the convex hull. The benchmark results demonstrate that universal interatomic potentials have advanced sufficiently to effectively and cheaply pre-screen thermodynamic stable hypothetical materials in future expansions of high-throughput materials databases.

Riebesell, Janosh↗