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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Predicting Atomistic Transitions with Transformers

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive. Even with large-scale, accelerated material simulations, the computational cost constrains the applicable domain in practice. Machine learning models, with the potential to learn the complex emergent behaviors governing atomistic transitions as a fast surrogate model, have great promise to predict transitions with a vastly reduced computational cost. Here, we demonstrate how transformers can be trained to predict atomistic transitions in nano-clusters. We show how we evaluate physical validity of the predictions and how a multitude of additional, different microstates can be generated by slightly varying the data provided to the model.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Projection pursuit adaptation on polynomial chaos expansions

Here, the present work addresses the issue of accurate stochastic approximations in high-dimensional parametric space using tools from uncertainty quantification (UQ). The basis adaptation method and its accelerated algorithm in polynomial chaos expansions (PCE) were recently proposed to construct low-dimensional approximations adapted to specific quantities of interest (QoI). The present paper addresses one difficulty with these adaptations, namely their reliance on quadrature point sampling, which limits the reusability of potentially expensive samples. Projection pursuit (PP) is a statistical tool to find the “interesting” projections in high-dimensional data and thus bypass the curse-of-dimensionality. In the present work, we combine the fundamental ideas of basis adaptation and projection pursuit regression (PPR) to propose a novel method to simultaneously learn the optimal low-dimensional spaces and PCE representation from given data. While this projection pursuit adaptation (PPA) can be entirely data-driven, the constructed approximation exhibits mean-square convergence to the solution of an underlying governing equation and thus captures the supports and probability distributions associated with the physics constraints. The proposed approach is demonstrated on a borehole problem and a structural dynamics problem, demonstrating the versatility of the method and its ability to discover low-dimensional manifolds with high accuracy with limited data. In addition, the method can learn surrogate models for different quantities of interest while reusing the same data set.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Neural network ensembles and uncertainty estimation for predictions of inelastic mechanical deformation using a finite element method-neural network approach

The finite element method (FEM) is widely used to simulate a variety of physics phenomena. Approaches that integrate FEM with neural networks (NNs) are typically leveraged as an alternative to conducting expensive FEM simulations in order to reduce the computational cost without significantly sacrificing accuracy. However, these methods can produce biased predictions that deviate from those obtained with FEM, since these hybrid FEM-NN approaches rely on approximations trained using physically relevant quantities. In this work, an uncertainty estimation framework is introduced that leverages ensembles of Bayesian neural networks to produce diverse sets of predictions using a hybrid FEM-NN approach that approximates internal forces on a deforming solid body. The uncertainty estimator developed herein reliably infers upper bounds of bias/variance in the predictions for a wide range of interpolation and extrapolation cases using a three-element FEM-NN model of a bar undergoing plastic deformation. This proposed framework offers a powerful tool for assessing the reliability of physics-based surrogate models by establishing uncertainty estimates for predictions spanning a wide range of possible load cases.

42 ENGINEERING↗
DOE OSTI2025

Experimental demonstration of real-time electron temperature profile control in DIII-D

Future tokamak reactor operation will require the ability to maintain a given plasma scenario for extended periods of time. This will necessitate the capability to react to changes in the plasma state and return the plasma to the target scenario; the principal method to achieve this is through feedback control. Thus, it is necessary to develop and test feedback controllers for the plasma profiles that define a target scenario. In this work, a feedback controller for the electron temperature (Te) profile is tested experimentally in DIII-D. This experiment relied on the ability to ascertain the electron temperature profile in real time, which was achieved using an observer algorithm. The observer relies on both diagnostic data and a predictive model of the electron temperature profile evolution; this predictive model includes contributions from neural network surrogate models. Because of these dependencies, a number of capabilities needed to be added to the real-time PCS for DIII-D in order to support the Te profile control experiment. The neural network surrogates needed to be integrated into the PCS to be called in real time. An observer algorithm for the Te profile needed to be added and connected to the Thomson scattering system to allow access to the current state of the profile in real time. When tested, the observer was shown to produce Te profiles that are consistent with the shape of the Thomson scattering data while rejecting much of the noise in the diagnostic data. Finally, the controller itself was tested in real time. This experiment showed that the controller is capable of tracking the electron temperature target at locations across the spatial profile.

Morosohk, Shira [Oak Ridge Associated Universities↗
DOE OSTI2025

MPEX AI Digital Twins

All magnetically confined plasma fusion power plant concepts (Tokamak, Spherical Tokamak, Stellarator, Mirror, ...) must exhaust the heat and plasma from the core confinement region to the material walls. The primary channel for this exhaust is through a plasma divertor which directs plasma along open magnetic field lines to a material target. The Material Plasma Exposure eXperiment (MPEX) illustrated in Figure 1, is a high-power, steady-state linear plasma device designed to produce the plasma material interaction (PMI) conditions of the divertor of future magnetic confinement fusion power plants: energy flux 20MW/m 2 , ion fluence 1031/m 2 , pulse duration 106 sec. These goals of plasma exposure in MPEX are well beyond those achieved in magnetic fusion experimental devices. Successfully achieving these high power steady state conditions for long pulses requires operational control of the heating and particle sources and the plasma flux to the walls and target. The MPEX AI Hot Spot Controller, proposed in this project, will help achieve the operational milestones of MPEX. The MPEX device will begin commissioning at the end of FY26. A smaller proto-MPEX was operated for 14,666 plasma discharges and will resume operation in September of 2025 as proto-MPEX-lite, with reduced capability, to test a new window for the Helicon plasma source. The proto-MPEX data has undergone surrogate modeling with machine learning methods (R. Archibald, 2022 IEEE International Conference on Big Data). This proto-MPEX data will be used to begin development of the AI digital twins described in this white paper. The scientific mission of MPEX is to qualify materials of different composition for use in the high energy and plasma flux conditions of a fusion power plant. The materials exposed in MPEX will in some cases be exposed to high neutron fluxes at other ORNL facilities to measure the changes to their PMI properties. The targets exposed in MPEX will be transported under vacuum to a Surface Analysis Station (SAS). The SAS will be equipped with the following diagnostics: Focused Ion Beam (FIB) for trench milling, 100-400 angstrom resolution scanning electron microscope (SEM), surface mapping x-ray spectrometer, high resolution camera, and a future upgrade to a laser induced breakdown spectroscopy quadruple mass spectrometer (LIBS-QMS). The MPEX experiments will generate diverse pre- and post-exposure measurement data of detailed material properties down to the crystal grain level in 3D for post-exposure assessment of PMI damage (e.g. cracking, melting, erosion and redeposition of the material). Physics models for the PMI, and how the material composition and manufacturing impact its performance under high energy plasma exposure, need to be validated with MPEX data to guide the selection of new candidate materials. Our vision for the MPEX AI Digital Twins project is to supply experimental and physics model simulation data to train Artificial Intelligence (AI) models for data processing, analysis, operational control, PMI and materials simulation to maximize the scientific output of the MPEX device. Ultimately, an AI digital twin of MPEX material assessment metrics for tested and synthetic material types with simulated PMI will be trained by the AI Modeling Teams on the experimental and physics simulation data submitted to the American Science Cloud by this project. A purely empirical search for the best material is inefficient given the finite number of samples that can be tested on MPEX. In order to expand the material properties database for training the MPEX Material Assessment AI Digital Twin, and to gain physics understanding of the PMI processes, physics models of the material properties and PMI processes are required. The physics simulations provide detailed simulation data, like impact angles for plasma ions, sputtering yields, transport of the ionized sputtered target material in the plasma, and redeposition locations. This simulation data expands the measurement data for deeper physics understanding. The experimental data is essential to validate the PMI and material structure simulation models. The validated models can then be used to generate new simulation data of MPEX material assessments for synthetic material compositions that have not been exposed in MPEX. These predictive simulations, plus the whole experimental dataset, will be used to train the MPEX Material Assessment AI Digital Twin allowing a rapid generative AI search for new materials with reduced PMI damage by interpolating the domain of the training set. These new optimum materials can be simulated with the physics codes and/or tested in MPEX. The ability of AI neural networks to interpolate multi-dimensional parameter spaces and generate virtual data is exploited for a more efficient search for optimum materials. The advent of the Transformational AI Models Consortium (TAIMC) is an opportunity to engage with state of the art private and public AI developers to achieve the goals of the AI digital twins and AI accelerated physics models proposed in this project. Our partners at ORNL from the Advance Scientific Computing Research (ASCR) organization will collaborate in accelerating the integrated plasma material interaction simulation framework. This simulation framework will provide a platform for generating simulation data across a range of physical fidelities, including hybrid methods that produce multi-fidelity results. This data will be leveraged for AI model development, both for generation of surrogates and the automation of simulation campaigns. A part of the research below will include collaborative efforts with the TAIMC to (i) adapt data storage approaches to ensure AI-readiness, (ii) provide a protypical exemplar to inform and exercise constructed workflows, and (iii) generate and share data, using the TAIMC unified AI data standard, for foundational models that will be trained from multiple sources across the DOE complex. We will also collaborate with the TAIMC, as well as the planned AI modeling teams, to develop approaches for reducing the cost of data generation. These include tailored multi-fidelity approaches as well as fine-tuning strategies to augment general, large-scale foundational models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Improvement of two-phase closure models in CTF using Bayesian inference

Under the Consortium for Advanced Simulation of Light Water Reactors (CASL) program, extensive capabilities have been developed in CTF to analyze light-water reactors (LWRs) for normal operating conditions, departure from nucleate boiling (DNB), and system transients. However, further improvements are required in the modeling and simulation of boiling water reactors (BWRs), which is a focus of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. In this work, CTF validation results were used to optimize selected modeling coefficients by calibrating to experimental data using a Bayesian inference approach. Here, calibration studies were conducted to improve (vapor) void fraction prediction without worsening the two-phase pressure drop prediction, as well as to improve the two-phase pressure drop prediction. Calibration was performed for interfacial drag and wall shear models. Surrogates were developed to alleviate the computational expense required for sampling the parameter space using Markov chain Monte Carlo (MCMC). An assessment performed with calibrated models demonstrated an improvement of CTF in its prediction of key parameters such as void fraction and two-phase pressure drop.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Helical Fins for Concentrated Solar Receivers: Design Optimization and Entropy Analysis

Concentrated solar power (CSP) with thermal energy storage (TES) has the potential to achieve grid parity. This can be realized by operating CSP systems at temperatures above 700 °C with high-efficiency sCO 2 power cycles. However, operating CSP systems at such temperatures poses several challenges, among which the design of solar receivers to accommodate increased thermal loads is critical. To this end, this work explores and optimizes various swirl-inducing internal fin designs for solar receiver tubes. These fin designs not only improve the thermal performance of receiver tubes but also levelize temperature unevenness caused by non-uniform thermal loading. In this work, the geometric parameters of the fin designs are optimized to maximize the Nusselt number with a constraint on the friction factor. This optimization, however, is computationally intensive, requiring hundreds of simulation calls to computational fluid dynamics (CFD) models. Here, to circumvent this problem, surrogate models are used to approximate the simulation outputs needed during the optimization. In addition, this study also examines the fin designs from an entropy generation perspective. To this end, the entropy contributions from thermal and viscous effects are quantitatively compared while varying the operational Reynolds number.

14 SOLAR ENERGY↗
DOE OSTI2025

Active Learning Surrogates for Integrating Electron Microscopy and Computational Insights from Simulations in Autonomous Experiments

Artificial Intelligence (AI) combined with simulations and experiments has great potential to accelerate scientific discovery across technology and pharmaceuticals. However, the gap between simulations and experiments is challenging due to disparities in time and scale, making it difficult to estimate properties like energy and electronic states from experiments, and to provide feedback based on theoretical insights.Our research addresses the challenge by developing unique deep kernel based surrogate models that learns from microscopic images, mapping structural features to energy differences from defect formation. We start with full-training using simulated images to determine optimal settings, establishing a baseline for active learning. Using these settings from the baseline, active learning is trained, and predicts structures along simulation trajectories based on uncertainty and energetic stability, thus reducing data requirements, simulation time and computational costs. The results demonstrate that the model achieves a low average error margin of approximately 0.03 meV, indicating good performance. To enhance feature extraction and reconstruction capabilities, we developed an autoencoder-decoder as additional surrogate to create latent space to capture essential features, enabling precise comparisons between simulations and experiments. The results from this model achieved a reconstruction loss of around 0.2 and accurately reconstructed molecular structures.Overall, this work advances the steering of experiments through computational simulations by employing a surrogate models that actively predicts the trajectories of structural evolution, achieving time-to-solution comparable to experimental measurements.

Saranathan, Gayathri [Hewlett-Packard]↗
DOE OSTI2022

A survey of unsupervised learning methods for high-dimensional uncertainty quantification in black-box-type problems

Constructing surrogate models for uncertainty quantification (UQ) on complex partial differential equations (PDEs) having inherently high-dimensional O(10 n ), n ≥ 2, stochastic inputs (e.g., forcing terms, boundary conditions, initial conditions) poses tremendous challenges. The “curse of dimensionality” can be addressed with suitable unsupervised learning techniques used as a pre-processing tool to encode inputs onto lower-dimensional subspaces while retaining its structural information and meaningful properties. In this work, we review and investigate thirteen dimension reduction methods including linear and nonlinear, spectral, blind source separation, convex and non-convex methods and utilize the resulting embeddings to construct a mapping to quantities of interest via polynomial chaos expansions (PCE). Here, we refer to the general proposed approach as manifold PCE (m-PCE), where manifold corresponds to the latent space resulting from any of the studied dimension reduction methods. To investigate the capabilities and limitations of these methods we conduct numerical tests for three physics-based systems (treated as black-boxes) having high-dimensional stochastic inputs of varying complexity modeled as both Gaussian and non-Gaussian random fields to investigate the effect of the intrinsic dimensionality of input data. We demonstrate both the advantages and limitations of the unsupervised learning methods and we conclude that a suitable m-PCE model provides a cost-effective approach compared to alternative algorithms proposed in the literature, including recently proposed expensive deep neural network-based surrogates and can be readily applied for high-dimensional UQ in stochastic PDEs.

42 ENGINEERING↗
DOE OSTI2026

Efficient data-driven regression for reduced-order modeling of spatial pattern formation

We present an efficient data-driven regression approach for constructing reduced-order models (ROMs) of reaction-diffusion systems exhibiting pattern formation. The ROMs are learned non-intrusively from available training data of physically accurate numerical simulations. The method can be applied to general nonlinear systems through the use of polynomial model form, while not requiring knowledge of the underlying physical model, governing equations, or numerical solvers. The process of learning ROMs is posed as a low-cost least-squares problem in a reduced-order subspace identified via Proper Orthogonal Decomposition (POD). Numerical experiments on classical pattern-forming systems–including the Schnakenberg and Mimura–Tsujikawa models–demonstrate that higher-order surrogate models significantly improve prediction accuracy while maintaining low computational cost. The proposed method provides a flexible, non-intrusive model reduction framework, well suited for the analysis of complex spatio-temporal pattern formation phenomena.

Data-driven modeling↗
DOE OSTI2024

CaloScore v2: single-shot calorimeter shower simulation with diffusion models

Diffusion generative models are promising alternatives for fast surrogate models, producing high-fidelity physics simulations. However, the generation time often requires an expensive denoising process with hundreds of function evaluations, restricting the current applicability of these models in a realistic setting. In this work, we report updates on the CaloScorearchitecture, detailing the changes in the diffusion process, which produces higher quality samples, and the use of progressive distillation, resulting in a diffusion model capable of generating new samples with a single function evaluation. Here we demonstrate these improvements using the Calorimeter Simulation Challenge 2022 dataset.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Platform Of Optimal Experiment Management

The platform of optimal experiment management, POEM, powered with automated machine learning to accelerate the discovery of optimal solutions, and automatically guide the design of experiments to be evaluated. POEM currently supports 1) random model explorations for experiment design, 2) sparse grid model explorations with Gaussian Polynomial Chaos surrogate model to accelerate experiment design ,3) time-dependent model sensitivity and uncertainty analysis to identify the importance features for experiment design, 4) model calibrations via Bayesian inference to integrate experiments to improve model performance, and 5) Bayesian optimization for optimal experimental design. In addition, POEM aims to simplify the process of experimental design for users, enabling them to analyze the data with minimal human intervention, and improving the technological output from research activities.

Wang, Congjian [Idaho National Laboratory (INL), I↗
NASA NTRS2017

Multifidelity, Multidisciplinary Design Under Uncertainty with Non-Intrusive Polynomial Chaos

The primary objective of this work is to develop an approach for multifidelity uncertainty quantification and to lay the framework for future design under uncertainty efforts. In this study, multifidelity is used to describe both the fidelity of the modeling of the physical systems, as well as the difference in the uncertainty in each of the models. For computational efficiency, a multifidelity surrogate modeling approach based on non-intrusive polynomial chaos using the point-collocation technique is developed for the treatment of both multifidelity modeling and multifidelity uncertainty modeling. Two stochastic model problems are used to demonstrate the developed methodologies: a transonic airfoil model and multidisciplinary aircraft analysis model. The results of both showed the multifidelity modeling approach was able to predict the output uncertainty predicted by the high-fidelity model as a significant reduction in computational cost.

West, Thomas K., IV↗
NASA NTRSDate not supplied

A Data-Driven Reduced Order Model of an Isolated Rotor

There are numerous conceptual design stage rotorcraft analysis tasks which demand a high-fidelity and low cost method for rotor load distribution predictions. Considering Urban Air Mobility (UAM) vehicles aim to operate in close proximity to buildings and with unique rotor configurations, there is a significant challenge in quickly and accurately modeling rotors operating in complex, turbulent flow fields. One potential path for deriving a high-fidelity, low cost rotor model is with data-driven surrogate modeling. In this study, an initial investigation is taken to apply a proper orthogonal decomposition (POD) based reduced order model (ROM) for the purpose of pressure distribution prediction. In this study, a POD ROM was derived to produce distributed pressure predictions on rotor blades subjected to topology change due to variation in twist and taper ratio. Rotor twist was varied between 0◦, 10◦, 20◦, and 30◦ while taper ratio was varied between 1.0, 0.9, 0.8, and 0.7. All rotors consisted of a single blade. The POD ROM was validated for three demonstration cases; a high thrust rotor in hover, a low thrust rotor in hover, and a rotor in forward flight with a flight speed of M = 0.1. Results showed highly accurate distributed load predictions could be achieved at minimal computational cost. Computational cost for hovering blade surface pressure modeling was reduced from 12 hours on 440 cores to 10−5 seconds on a single core. For blade in forward flight cost was reduced from 20 hours on 440 cores to 0.6 seconds on a single core. For cases of high thrust and low thrust rotors, POD ROM was used to undergo a design optimization of the rotor such that figure of merit was maximized. Total optimization time for each case was 1 minute.

Data-Driven↗
NASA NTRSDate not supplied

Low-G Slosh Workshop Results From 2023: State of the Art, Gaps and Forward Work

The NASA Engineering and Safety Center (NESC) sponsored a workshop to dis-cuss low-g slosh. Over a dozen different NASA centers and industry partners participated in this workshop. The main topics were to identify the state of the art regarding test data, Computational Fluid Dynamics (CFD) analysis resources, and GN&C models that are available for this problem. The primary intent was to determine deficiencies in the collective knowledge base and to identify priorities that should be established for proactive work in the areas of model development, validation, and model integration. Recommendations from workshop participants include establishing an online slosh modeling resource, conducting ground/flight testing, developing surrogate models, and establishing co-simulation techniques. This paper summarizes the workshop findings and recommendations for the larger community.

Lattice-Boltzmann↗
DOE OSTI2026

Machine Learning for Mapping Multipactor Susceptibility in RF Systems: Capabilities and Generalization Constraints

Multipactor is a surface-driven electron avalanche phenomenon that degrades the performance and reliability of radio-frequency (RF) systems in particle accelerator and vacuum electronics applications. Multipactor behavior in a given device structure is conventionally assessed through susceptibility charts, which provide a parameter-space characterization of the instability. In this work, we assess the capabilities of machine-learning (ML) models to learn and predict such susceptibility charts and analyze the constraints governing their generalization across materials. Using a simulation-derived dataset spanning six distinct secondary-electron-yield material profiles in a canonical two-surface planar geometry, we train supervised regression models and artificial neural networks to predict the time-averaged electron growth rate, δavg, across the relevant parameter space. Model performance is evaluated using metrics that explicitly probe the structure of susceptibility charts, including Intersection over Union, Structural Similarity Index, and correlation analysis. Tree-based ensemble models outperform neural-network models in reconstructing susceptibility regions and in generalizing across material domains. Principal-component analysis reveals disjoint material feature distributions, indicating that the piecewise mode structure of multipactor susceptibility is difficult to represent with a single global model and that generalization is constrained by data coverage rather than by model complexity. An exhaustive reduced-coverage study further shows that sparse material-space coverage can yield mean performance in the same general range but producing large variability in the susceptibility-region overlap. These results clarify the capabilities of ML-based surrogate models for parameter-space characterization of multipactor discharge. They also provide guidance for their appropriate use in RF system design.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Accelerating Multiscale Materials Modeling with Machine Learning

The focus of this project is to accelerate and transform the workflow of multiscale materials modeling by developing an integrated toolchain seamlessly combining DFT, SNAP, LAMMPS, (shown in Figure 1-1) and a machine-learning (ML) model that will more efficiently extract information from a smaller set of first-principles calculations. Our ML model enables us to accelerate first-principles data generation by interpolating existing high fidelity data, and extend the simulation scale by extrapolating high fidelity data (10 2 atoms) to the mesoscale (10 4 atoms). It encodes the underlying physics of atomic interactions on the microscopic scale by adapting a variety of ML techniques such as deep neural networks (DNNs), and graph neural networks (GNNs). We developed a new surrogate model for density functional theory using deep neural networks. The developed ML surrogate is demonstrated in a workflow to generate accurate band energies, total energies, and density of the 298K and 933K Aluminum systems. Furthermore, the models can be used to predict the quantities of interest for systems with more number of atoms than the training data set. We have demonstrated that the ML model can be used to compute the quantities of interest for systems with 100,000 Al atoms. When compared with 2000 Al system the new surrogate model is as accurate as DFT, but three orders of magnitude faster. We also explored optimal experimental design techniques to choose the training data and novel Graph Neural Networks to train on smaller data sets. These are promising methods that need to be explored in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Surrogate construction via weight parameterization of residual neural networks

Surrogate model development is a critical step for uncertainty quantification or other sample-intensive tasks for complex computational models. Here, in this work, we develop a multi-output surrogate form using a class of neural networks (NNs) that employ shortcut connections, namely Residual NNs (ResNets). ResNets are known to regularize the surrogate learning problem and improve the efficiency and accuracy of the resulting surrogate. Inspired by the continuous, Neural ODE analogy, we augment ResNets with weight parameterization strategy with respect to ResNet depth. Weight-parameterized ResNets regularize the NN surrogate learning problem and allow better generalization with a drastically reduced number of learnable parameters. We demonstrate that weight-parameterized ResNets are more accurate and efficient than conventional feed-forward multi-layer perceptron networks. We also compare various options for parameterization of the weights as functions of ResNet depth. We demonstrate the results on both synthetic examples and a large scale earth system model of interest.

97 MATHEMATICS AND COMPUTING↗