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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 OSTI2022

Towards Fast and Accurate Predictions of Radio Frequency Power Deposition and Current Profile via Data-driven Modeling

Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. A single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time to complete, which is acceptable for many purposes, but too slow for integrated modeling and real-time control applications. The machine learning models use a database of 16,000+ GENRAY/CQL3D simulations for training, validation, and testing. Latin hypercube sampling methods ensure that the database covers the range of 9 input parameters ($n_{e0}$, $T_{e0}$, $I_p$, $B_t$, $R_0$, $n_{||}$, $Z_{eff}$, $V_{loop}$, $P_{LHCD}$) with sufficient density in all regions of parameter space. The surrogate models reduce the inference time from minutes to ~ms with high accuracy across the input parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bayesian learning with Gaussian processes for low-dimensional representations of time-dependent nonlinear systems

This work presents a data-driven method for learning low-dimensional time-dependent physics-based surrogate models whose predictions are endowed with uncertainty estimates. We use the operator inference approach to model reduction that poses the problem of learning low-dimensional model terms as a regression of state space data and corresponding time derivatives by minimizing the residual of reduced system equations. Standard operator inference models perform well with accurate training data that are dense in time, but producing stable and accurate models when the state data are noisy and/or sparse in time remains a challenge. Another challenge is the lack of uncertainty estimation for the predictions from the operator inference models. Our approach addresses these challenges by incorporating Gaussian process surrogates into the operator inference framework to (1) probabilistically describe uncertainties in the state predictions and (2) procure analytical time derivative estimates with quantified uncertainties. The formulation leads to a generalized least-squares regression and, ultimately, reduced-order models that are described probabilistically with a closed-form expression for the posterior distribution of the operators. The resulting probabilistic surrogate model propagates uncertainties from the observed state data to reduced-order predictions. Furthermore, we demonstrate the method is effective for constructing low-dimensional models of two nonlinear partial differential equations representing a compressible flow and a nonlinear diffusion–reaction process, as well as for estimating the parameters of a low-dimensional system of nonlinear ordinary differential equations representing compartmental models in epidemiology.

Data-driven model reduction↗
DOE OSTI2022

Building surrogate models of nuclear density functional theory with Gaussian processes and autoencoders

From the lightest Hydrogen isotopes up to the recently synthesized Oganesson (Z = 118), it is estimated that as many as about 8,000 atomic nuclei could exist in nature. Most of these nuclei are too short-lived to be occurring on Earth, but they play an essential role in astrophysical events such as supernova explosions or neutron star mergers that are presumed to be at the origin of most heavy elements in the Universe. Understanding the structure, reactions, and decays of nuclei across the entire chart of nuclides is an enormous challenge because of the experimental difficulties in measuring properties of interest in such fleeting objects and the theoretical and computational issues of simulating strongly-interacting quantum many-body systems. Nuclear density functional theory (DFT) is a fully microscopic theoretical framework which has the potential of providing such a quantitatively accurate description of nuclear properties for every nucleus in the chart of nuclides. Thanks to high-performance computing facilities, it has already been successfully applied to predict nuclear masses, global patterns of radioactive decay like β or γ decay, and several aspects of the nuclear fission process such as, e.g., spontaneous fission half-lives. Yet, predictive simulations of nuclear spectroscopy—the low-lying excited states and transitions between them—or of nuclear fission, or the quantification of theoretical uncertainties and their propagation to basic or applied nuclear science applications, would require several orders of magnitude more calculations than currently possible. However, most of this computational effort would be spent into generating a suitable basis of DFT wavefunctions. Such a task could potentially be considerably accelerated by borrowing tools from the field of machine learning and artificial intelligence. In this paper, we review different approaches to applying supervised and unsupervised learning techniques to nuclear DFT.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Surrogate Modeling of Nonlinear Dynamic Systems: A Comparative Study

Surrogate models play a vital role in overcoming the computational challenge in designing and analyzing nonlinear dynamic systems, especially in the presence of uncertainty. This paper presents a comparative study of different surrogate modeling techniques for nonlinear dynamic systems. Four surrogate modeling methods, namely, Gaussian process (GP) regression, a long short-term memory (LSTM) network, a convolutional neural network (CNN) with LSTM (CNN-LSTM), and a CNN with bidirectional LSTM (CNN-BLSTM), are studied and compared. All these model types can predict the future behavior of dynamic systems over long periods based on training data from relatively short periods. The multi-dimensional inputs of surrogate models are organized in a nonlinear autoregressive exogenous model (NARX) scheme to enable recursive prediction over long periods, where current predictions replace inputs from the previous time window. Three numerical examples, including one mathematical example and two nonlinear engineering analysis models, are used to compare the performance of the four surrogate modeling techniques. The results show that the GP-NARX surrogate model tends to have more stable performance than the other three deep learning (DL)-based methods for the three particular examples studied. The tuning effort of GP-NARX is also much lower than its deep learning-based counterparts.

42 ENGINEERING↗
DOE OSTI2024

Online Learning of Effective Turbine Wind Speed in Wind Farms

To develop better wind farm controllers that can meet more complex objectives, methods of modeling the wind turbine wakes at low computational expense are needed. Gaussian process (GP) regression offers a computationally inexpensive framework for learning complex functions from noisy measurements with very few datapoints. In this work, an online learning approach is presented to learn the rotor-averaged wind velocity at downstream wind turbines with GPs, using the available datastream of wind field measurements and wind turbine control set-points. This framework can readily be integrated into model-based controls methods because the model a) is updated online at low computational expense, b) assumes a mathematically favorable Gaussian form, and c) explicitly quantifies the stochastic nature of the wake field so that the trade-off between exploration and exploitation, and the uncertainty in the prediction, can be utilized. We show that a GP-learned model can match true values with errors within 0.5% on average, with as few as 5 training data points.

Gaussian process↗
NASA NTRSDate not supplied

Structured Covariance Gaussian Networks for Orion Crew Module Aerodynamic Uncertainty Quantification

In this paper we propose a new approach for nonlinear regression and uncertainty quantification. The method is based on a pair of neural networks which parameterize mean and dense covariance functions of a multivariate Gaussian process, trained together to maximize the log-likelihood of observing the given data. The covariance matrix is made positive definite at every input by construction. We also propose a sampling approach that produces viable surrogate function realizations from the Gaussian process. We call the proposed model a Structured Covariance Gaussian Network (SCGN). We illustrate the use of SCGNs for learning an aerodynamic response surface with built-in uncertainty for the Orion crew module. We find that SCGN provides an efficient and systematic way to learn nonlinear functional relationships and dense covariances. We compare results to a baseline Gaussian process regressor and observe that the SCGN provides comparable uncertainty descriptions with improved scalability to dataset size. The sample functions generated by SCGN are fast to evaluate online and are therefore convenient for use in trajectory simulations. These results suggest that SCGN may be a viable computational method for aerodynamic uncertainty quantification.

machine learning↗
NASA NTRSDate not supplied

Structured Covariance Gaussian Networks for Orion Crew Module Aerodynamic Uncertainty Quantification

In this paper we propose a new approach for nonlinear regression and uncertainty quantification. The method is based on a pair of neural networks which parameterize mean and dense covariance functions of a multivariate Gaussian process, trained together to maximize the log-likelihood of observing the given data. The covariance matrix is made positive definite at every input by construction. We also propose a sampling approach that produces viable surrogate function realizations from the Gaussian process. We call the proposed model a Structured Covariance Gaussian Network (SCGN). We illustrate the use of SCGNs for learning an aerodynamic response surface with built-in uncertainty for the Orion crew module. We find that SCGN provides an efficient and systematic way to learn nonlinear functional relationships and dense covariances. We compare results to a baseline Gaussian process regressor and observe that the SCGN provides comparable uncertainty descriptions with improved scalability to dataset size. The sample functions generated by SCGN are fast to evaluate online and are therefore convenient for use in trajectory simulations. These results suggest that SCGN may be a viable computational method for aerodynamic uncertainty quantification.

machine learning↗
DOE OSTI2022

Data-driven analysis of neutron diffraction line profiles: application to plastically deformed Ta

Abstract Non-destructive evaluation of plastically deformed metals, particularly diffraction line profile analysis (DLPA), is valuable both to estimate dislocation densities and arrangements and to validate microstructure-aware constitutive models. To date, the interpretation of whole line diffraction profiles relies on the use of semi-analytical models such as the extended convolutional multiple whole profile (eCMWP) method. This study introduces and validates two data-driven DLPA models to extract dislocation densities from experimentally gathered whole line diffraction profiles. Using two distinct virtual diffraction models accounting for both strain and instrument induced broadening, a database of virtual diffraction whole line profiles of Ta single crystals is generated using discrete dislocation dynamics. The databases are mined to create Gaussian process regression-based surrogate models, allowing dislocation densities to be extracted from experimental profiles. The method is validated against 11 experimentally gathered whole line diffraction profiles from plastically deformed Ta polycrystals. The newly proposed model predicts dislocation densities consistent with estimates from eCMWP. Advantageously, this data driven LPA model can distinguish broadening originating from the instrument and from the dislocation content even at low dislocation densities. Finally, the data-driven model is used to explore the effect of heterogeneous dislocation densities in microstructures containing grains, which may lead to more accurate data-driven predictions of dislocation density in plastically deformed polycrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Open-source generation of sigma profiles: impact of quantum chemistry and solvation treatment on machine learning performance

The combination of machine learning (ML) models with chemistry-related tasks requires the description of molecular structures in a machine-readable way. The nature of these so-called molecular descriptors has a direct and major impact on the performance of ML models and remains an open problem in the field. Structural descriptors like SMILES strings or molecular graphs lack size-independence and can be memory intensive. Machine-learned descriptors can be of low dimensionality and constant size but lack physical significance and human interpretability. Sigma profiles, which are unnormalized histograms of the surface charge distributions of solvated molecules, combine physical significance with low dimensionality and size-independence, making them a suitable candidate for a universal molecular descriptor. However, their widespread adoption in ML applications requires open access to sigma profile generation, which is currently not available. This work details the development of OpenSPGen – an open-source tool for generating sigma profiles. Also presented are studies on the effect of different settings on the efficacy of the generated sigma profiles at predicting thermophysical material properties when used as inputs to a Gaussian process as a simple surrogate ML model. We find that a higher level of theory does not translate to more accurate results. We also provide further recommendations for sigma profile calculation and use in ML models.

Salih, Fathya Y. M. [University of Notre Dame, IN ↗
DOE OSTI2021

Sequential Learning of Active Subspaces

This study shows that in recent years, active subspace methods (ASMs) have become a popular means of performing subspace sensitivity analysis on black-box functions. Naively applied, however, ASMs require gradient evaluations of the target function. In the event of noisy, expensive, or stochastic simulators, evaluating gradients via finite differencing may be infeasible. In such cases, often a surrogate model is employed, on which finite differencing is performed. When the surrogate model is a Gaussian process (GP), we show that the ASM estimator is available in closed form, rendering the finite-difference approximation unnecessary. We use our closed-form solution to develop acquisition functions focused on sequential learning tailored to sensitivity analysis on top of ASMs. We also show that the traditional ASM estimator may be viewed as a method of moments estimator for a certain class of GPs. We demonstrate how uncertainty on GP hyperparameters may be propagated to uncertainty on the sensitivity analysis, allowing model-based confidence intervals on the active subspace. Our methodological developments are illustrated on several examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Physics Model For The Agn-201 Dt

The surrogate model is a Gaussian Process Regression model based on sci-kit learn. The model takes the coarse and fine control rod position, along with the temperature of the reactor, and produces a corresponding k-eff value. Given k-eff over time, deviations can be determine and flagged for review at a later date.

Stewart, RyanH. [Idaho National Laboratory (INL), ↗
DOE OSTI2022

Optimization of artificial viscosity in production codes based on Gaussian Regression surrogate models

To accurately model flows with shock waves using staggered-grid Lagrangian hydrodynamics, artificial viscosity has to be introduced to convert kinetic energy into internal energy, thereby increasing the entropy across shocks. Determining the appropriate strength of the artificial viscosity is an art and strongly depends on the particular problem and experience of the researcher. The objective of this study is to pose the problem of finding the appropriate strength of artificial viscosity as an optimization problem and solve this problem using machine learning (ML) tools, specifically using surrogate models based on Gaussian Process regression and Bayesian analysis. We describe the optimization method and discuss various practical details of its implementation. The shock-containing problems for which we apply this method all have been implemented in the LANL code FLAG. First, we apply ML to find optimal values to isolated shock problems of different strengths. Second, we apply ML to optimize viscosity for a 1D propagating detonation problem based on Zel’dovich-von Neumann-Doring (ZND) detonation theory using a reactive burn model. We compare results for default (currently used values in FLAG) and optimized values of artificial viscosity for these problems demonstrating the potential for significant improvement in the accuracy of computations.

42 ENGINEERING↗
DOE OSTI2026

FAIR Data and Interpretable AI Framework for Architectured Metamaterials (Final Report)

This research program established a transformative framework for the discovery and design of mechanical metamaterials, which are architected structures engineered to control physical phenomena like sound and vibration in ways natural materials cannot. To overcome the traditional reliance on trial-and-error, the project developed an interpretable Artificial Intelligence (AI) framework that moves beyond "black box" models to reveal the specific geometric patterns—such as "unit-cell templates"—that govern a material’s performance. A major breakthrough was the development of a hierarchical design method, which allows a single material to block vibrations across multiple frequency ranges simultaneously by layering patterns at different scales without them interfering with one another. This was further expanded to include irregular, graph-based designs that use spanning tree algorithms to ensure structural connectivity while allowing for customized, direction-dependent properties like stiffness and acoustic impedance. Beyond design, the project addressed the practicalities of real-world production by developing uncertainty quantification techniques that account for manufacturing defects and material variability, reducing the need for expensive physical testing by orders of magnitude. To speed up the discovery process, the team implemented Gaussian Process Regression and other surrogate models that provide accurate performance predictions at a fraction of the traditional computational cost. The AI-generated designs were successfully validated through fabrication of physical samples and wave propagation experiments, confirming their ability to accurately guide or reflect waves as predicted. By contributing these tools and high-quality FAIR benchmark datasets to the wider scientific community, this work provides a scalable foundation for advancing technologies in aerospace vibration control, medical imaging, and noise reduction.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bayesian model updating with finite element vs surrogate models: Application to a miter gate structural system

Bayesian finite element (FE) model updating using direct model evaluations of large-scale high-fidelity FE models is extremely computationally expensive. Surrogate models can be used as fast emulators of FE models to accelerate the model calibration process. The physics/mechanics-based FE models are still the underpinning behind the surrogate models. Here, this paper evaluates the loss in accuracy and the gain in computational time while performing Bayesian model updating by using surrogate model evaluations compared to using direct FE model evaluations. This evaluation is crucial before entirely relying on surrogate models in model updating for structural health monitoring (SHM) and damage prognosis (DP) purposes. This paper also demonstrates Bayesian updating and surrogate model construction of large-scale high-fidelity FE models of infrastructure systems. In this regard, the miter gate structural system is considered as the testbed structure. Three predominant damage modes (loss of contact between gate and wall, loss of thickness due to corrosion, and loss of tension in the diagonal rods) are considered for model updating purposes. Bayesian model updating is performed using direct FE evaluations by leveraging parallel computing. Two types of surrogates, namely polynomial chaos expansion (PCE) and Gaussian process regression (GPR), are developed for the miter gate. Model updating is performed again using the trained surrogate models, and the updating results are compared with their counterparts obtained using the direct FE evaluation results. The posterior distribution of the FE model parameters obtained using the trained surrogates are sufficiently accurate with respect to the posterior obtained utilizing the direct FE evaluations. In addition, an approximate 4-fold decrease in the computational time was observed when using surrogate model evaluations instead of direct FE evaluations for model updating.

42 ENGINEERING↗
DOE OSTI2025

Data-Efficient Methods for Determining Flory–Huggins χ Parameters in Multicomponent Polymer Formulations

Polymer formulations are essential in diverse applications including personal care products, coatings, paints, adhesives, and plastic materials. Designing these formulations requires navigating large, complex design spaces, where phase and self-assembly behavior critically impact performance. The Flory–Huggins χ parameter, which quantifies segmental miscibility, is widely used to parametrize the excess free energy of mixing in formulation models. In this work, we introduce two data-efficient, top-down methods for estimating χ parameters using the Random Phase Approximation (RPA): (i) Boundary Nonlinear Regression (Boundary-NLR), which fits theoretical spinodal boundaries to experimental phase boundaries, and (ii) Surrogate Model Inverse Parameter Estimation (SMIPE), which uses a Gaussian Process Classifier to fit sparse phase maps via a surrogate model. Both methods allow rapid parametrization of polymer field-theoretic models without the need for additional experiments. We evaluate these approaches on data sets involving polymer–solvent–nonsolvent ternary mixtures and block copolymer–solvent systems, demonstrating their robustness to experimental noise and their relevance for real-world formulation design.

copolymers↗
DOE OSTI2021

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

In this work, we introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data-Driven Surrogate Modeling with Microstructure-Sensitivity of Viscoplastic Creep in Grade 91 Steel

Abstract To support the development of advanced steel alloys tailored to withstand extreme conditions, it is imperative to account for the mechanical performance of components, while considering the influence of local microstructure on the macroscopic response. To this end, this study focuses on the development of microstructure-sensitive constitutive models for the mechanical response of Grade 91 steel exposed to extreme thermo-mechanical environments. Polynomial chaos expansion (PCE) surrogates are used to emulate high-fidelity polycrystal simulations of the viscoplastic response of Grade 91 steel as a function of the microstructure fingerprint (e.g., dislocations and precipitates). To cover a wide temperature–stress domain, two separate PCE surrogates—one that captures softening and the other that captures hardening behavior—are combined using another (sparse) Gaussian process regression model. The resulting constitutive creep surrogate model is integrated within the MOOSE finite element framework to simulate the intricate effects of microstructure, in particular MX-phase precipitates, on a component with a graded microstructure. Surrogate sensitivity analysis is applied to quantify the relevant impact of spatially varying microstructure on the creep response in a test-case involving a Grade 91 alloy with a prototypical weld.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Transient uncertainty quantification and Global Sensitivity Analysis of the open-source Molten Chloride Reactor Experiment (MCRE) using GP-PCA surrogate models

Uncertainties in the thermophysical properties of molten salts impact both the steady-state and transient behavior of Molten Salt Reactors (MSRs). In this work, we aim to quantify the influence of such uncertainties on the transient operation of the Molten Chloride Reactor Experiment (MCRE), utilizing the open-source specifications provided for this reactor. Seven representative transient scenarios are considered. For each scenario, we evaluate the impact of thermophysical property uncertainties on four key multiphysics model output variables of interest (VoIs): maximum power density, maximum fuel temperature, maximum reflector temperature, and average fuel velocity magnitude. In addition, we perform a Global Sensitivity Analysis (GSA) by computing Sobol’ indices for the uncertain input parameters to determine their contribution to the variability of each VoI. Conducting GSA is computationally intensive due to the large number of required evaluations of the high-fidelity multiphysics model. To mitigate this cost, we develop a surrogate modeling framework that combines Gaussian Process (GP) regression with Principal Component Analysis (PCA), enabling efficient sample generation for the GSA. Our results show that for energy-related VoIs, thermal conductivity is the dominant contributor to uncertainty. In contrast, for flow-related VoIs, density and dynamic viscosity are the primary sources of uncertainty. The specific heat of the fuel salt was found to play a secondary role in the transient analyses.

42 - ENGINEERING↗