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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Towards a Robust Adaptive Digital Twin for Fusion Applications

The development of a digital twin system for fusion applications is essential for enhancing the prediction, analysis, and optimization of complex plasma processes. Machine learning (ML), particularly deep learning has demonstrated strong capabilities in modeling such highly nonlinear and intricate systems. However, two critical challenges limit the deployment of deep learning-based digital twins: Uncertainty Quantification (UQ) and data drift. UQ is vital for ensuring trustworthy predictions, especially in decision-support scenarios. Additionally, data-driven models are often sensitive to changes in the underlying data distribution, such as shot-to-shot variations in fusion experiments, which can lead to performance degradation over time. To address these challenges, we are developing an uncertainty-aware, adaptive digital twin framework. Our approach incorporates deep learning models enhanced with Gaussian Process approximations for predictive uncertainty estimation, coupled with an online learning mechanism that enables continuous model adaptation to new experimental data. This adaptive capability allows the data driven models to respond effectively to evolving plasma behaviors and equipment conditions. Specifically, to mitigate the effects of shot-to-shot drift, our system updates itself incrementally as new data becomes available, improving both robustness and fidelity. Our vision is to evolve this data driven model into a self-sustaining digital twin system that leverages UQ based feedback to continuously refine itself and potentially support real-time decision making. This presentation will cover a brief background on uncertainty quantification for ML, our ongoing effort on development of UQ capabilities for ML, our data science pipeline from data collection to model development and analysis and online learning framework for modeling coil deflection at DIII-D. I will also briefly touch upon opportunities and challenges in development of digital twin framework.

Sammuli, Brian [General Atomics]↗
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 OSTI2024

Machine learning for the redox potential prediction of molecules in organic redox flow battery

Here, organic redox flow batteries (ORFB) are recognized as an innovative technology for the large-scale storage of renewable energy. The redox potential of organic redox-active molecules plays a vital role in their performance. Advanced screening techniques like high-throughput experiment and machine learning (ML) have significantly enhanced organic material performance and transformed the field of ORFB. However, the scarcity of experimental data poses a considerable challenge for ML model development in this domain. In our study, we developed lightweight graph-based Gaussian process regression (GPR) models with GPU-accelerated marginalized graph kernel and hybrid kernel to predict the redox potentials of organic redox-active molecules for ORFBs, specifically focusing on small datasets. To evaluate model accuracy, we created a new experimental database of organic redox-active molecules by the data from hundreds of published papers and assembled previous computational datasets. We also considered some key parameters, such as pH conditions and solvent type, to assess their impact on redox potential prediction. Our GPR model predicted redox potentials with high accuracy across all datasets using minimal training data. The study provides powerful tools for molecule screening and design and delivers valuable guidance on designing training datasets for costly experiments.

25 ENERGY STORAGE↗
DOE OSTI2024

A Bayesian Learning Approach to Wireless Outdoor Heatmap Construction using Deep Gaussian Process

We present a novel Bayesian learning approach to outdoor radio heatmap construction utilizing deep Gaussian process (GP). The proposed approach employs a two-layer hierarchy which consists of two cascaded Gaussian processes that are capable of modeling more complex input-output relations than standard single-layer Gaussian processes. Since deriving the exact model likelihood is challenging, a lower bound is optimized instead so that gradient descent-based methods can be performed to find out the optimal model parameters. Typically, inducing points are used in GPs to facilitate low-rank approximation of covariance (kernel) matrices for computation speedup. However, the inaccuracy induced by inducing points can accumulate when stacking multiple layers of GP which may hinder the performance of deep GP. Moreover, since inducing points need to be learned, having them at all layers of deep GP also incurs computational burden. To overcome the above challenges, in contrast to the canonical deep GP model, we use a modified architecture where a full standard GP resides in the first layer and inducing points are only introduced for the second layer. This modified architecture strikes a balance between model accuracy and training complexity. In the proposed model, the noise parameter of the first GP layer is also eliminated to improve the training efficiency as the noise parameter at the output of the second layer suffices to model the uncertainty in the output. The proposed approach is evaluated on real-world datasets, in the form of location-Received Signal Strength (RSS) pairs, collected from the Platform for Open Wireless Data-driven Experimental Research (POWDER) located at the campus of the University of Utah. Experiment results show that the proposed approach can achieve smaller prediction errors on various training and testing data configurations than DNN-based and GP-based methods.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

An efficient hybrid downscaling framework to estimate high-resolution river hydrodynamics

Flow depth and velocity are the most important hydrodynamic variables that govern various river functions, including water resources, navigation, sediment transport, and biogeochemical cycling. Existing high-resolution flow depth simulations rely on either computationally expensive river hydrodynamic models (RHMs) or data-driven models with formidable training costs, whereas data-driven modeling of flow velocity has rarely been explored. Here, using the hybrid Low-fidelity, Spatial analysis, and Gaussian process learning (LSG) model, we developed a downscaling approach to construct high-resolution flow depth and velocity from a two-dimensional (2-D) RHM simulation at coarse resolution. The LSG models were trained and tested in an urban watershed in Houston using two different hurricane-driven flood events. The high-resolution (as fine as 30 m resolution) and low-resolution (mostly 1000 m resolution) meshes include 664 724 and 14 536 grid cells, respectively. The results showed that through downscaling, the simulation errors were reduced to less than one-fourth and one-third of the errors of the low-resolution 2-D RHM for flow depth and velocity, respectively. Our analysis further revealed that the dominant uncertainty sources of the downscaled hydrodynamics are different, with flow velocity dominated by the dimensionality reduction error, which we reduced by using a regionalized training procedure. The downscaling approach achieves an 84-fold acceleration in computational time compared to the high-resolution 2-D RHM, making high-fidelity ensemble flood modeling feasible. More importantly, the developed method provides an opportunity to couple large-scale hydrodynamical processes with local physical, chemical, and biological processes in river models.

Tan, Zeli [Pacific Northwest National Laboratory (↗
DOE OSTI2023

Towards fast, accurate predictions of RF simulations via data-driven modeling: Forward and lateral models

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. More accurate simulations with fast electron diffusion are even slower, requiring multiple hours of run time with parallel processing. The machine learning models use a database of 16,000+ GEN-RAY/CQL3D simulations for training, validation, and testing. Latin hypercube sampling methods implemented in πScope ensure that the database covers the range of 9 input parameters (n e0 , T e0 , I p , B t , R 0 , n ∥︀ , Z e f f , V loop , P LHCD ) with sufficient density in all regions of parameter space. The surrogate models reduce the computation time from minutes-hours to ms with high accuracy across the input parameter space. Data-driven surrogate models also allow for solving inverse and “lateral” problems. A surrogate model for the inverse problem maps from a desired current drive or power deposition profile to a set of input parameters that would result in such a profile, while a surrogate model for the lateral problem maps from a measured experimental quantity such as hard x-ray emission to a current drive or power deposition profile. In conclusion, the πScope database creation workflow is flexible and applicable to other RF simulation codes such as TORIC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A Multi-Fidelity Gaussian Process Regression Method for Probabilistic Wind Farm Power Curve Estimation

Accurate estimation of the power curve for wind turbines or wind farms is crucial to ensure their efficient operation and management. However, conventional methods for power curve estimation rely either on expensive and infrequent measurements or on low-quality numerical simulations. Moreover, the majority of previous studies on power curve estimation for wind turbines or wind farms focused on deterministic estimation, which provides a point estimate of the relationship between wind speed and power generation. Nevertheless, the deterministic approach fails to consider the inherent uncertainty associated with wind energy production resulting from varying turbine characteristics. This can lead to inaccurate power generation estimation and suboptimal decisions regarding energy management. In this paper, a kernel density estimation (KDE) based Multi-Fidelity Gaussian Process Regression (MFGPR) model is proposed to fuse theoretical power curve data and the ground true measurements to create a mapping of wind speed and wind power. By conducting a case study on an actual wind farm in China, the efficacy of the proposed MFGPR model was demonstrated in characterizing the variability of wind power. The probabilistic MFGPR model was also able to generate confidence intervals that encompassed the measured power, thereby improving the accuracy and confidence in wind power estimation or wind resource assessment. Overall, the proposed MFGPR model offers a reliable approach to integrate high-fidelity ground measurements and theoretical power curve data, resulting in precise wind resource assessment and power estimation.

Gaussian process regression↗
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

Joint Modeling of Quasar Variability and Accretion Disk Reprocessing Using Latent Stochastic Differential Equations

Quasars are bright active galactic nuclei powered by the accretion of matter around supermassive black holes at the center of galaxies. Their stochastic brightness variability depends on the physical properties of the accretion disk and black hole. The upcoming Rubin Observatory Legacy Survey of Space and Time (LSST) is expected to observe tens of millions of quasars, so there is a need for efficient techniques like machine learning that can handle the large volume of data. Quasar variability is believed to be driven by an X-ray corona, which is reprocessed by the accretion disk and emitted as UV/optical variability. We are the first to introduce an auto-differentiable simulation of the accretion disk and reprocessing. We use the simulation as a direct component of our neural network to jointly model the driving variability and reprocessing, trained with supervised learning on simulated LSST-like 10 yr quasar light curves. We encode the light curves using a transformer encoder, and the driving variability is reconstructed using latent stochastic differential equations, a physically motivated generative deep learning method that can model continuous-time stochastic dynamics. By embedding the physical processes of the driving signal and reprocessing into our network, we achieve a model that is more robust and interpretable. We demonstrate that our model outperforms a Gaussian process regression baseline and can infer accretion disk parameters and time delays between wave bands, even for out-of-distribution driving signals. Our approach provides a powerful framework that can be adapted to solve other inverse problems in multivariate time series.

Fagin, Joshua [City Univ. of New York (CUNY), NY (↗
NASA NTRS1991

Simulator evaluation of system identification with on-line control law update for the controls and astrophysics experiment in space

A procedure for optimizing the performance of large flexible spacecraft that require active vibration suppression to achieve required performance is presented. The procedure is to conduct on-orbit testing and system identification followed by a control system design. It is applied via simulation to a spacecraft configuration currently being considered for flight test by NASA - the Controls, Astrophysics, and Structures Experiment in Space (CASES). The system simulator is based on a NASTRAN finite element structural model. A finite number of modes is used to represent the structural dynamics. The system simulator also includes models of the electronics, actuators, sensors, the digital controller, and the internal and external disturbances. Nonlinearities caused by quantization are included in the study to examine tolerance of the procedure to modelling errors. Disturbance and sensor noise is modelled as a Gaussian process. For system identification, the system is excited using sinusoidal inputs at the resonant frequencies of the structure using each actuator. Mode shapes, frequencies, and damping ratios are identified from the unforced response sensor data after each excitation. Then, the excitation data is used to identify the actuator influence coefficients. The results of the individual parameter identification analyses are assembled into an aggregate system model. The control design is accomplished based only on the identified model using multi-input/output linear quadratic Gaussian theory. Its performance is evaluated based on time-to-damp as compared with the uncontrolled structure.

Montgomery, Raymond C.↗
DOE OSTI2025

Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning

X-ray diffraction is ideal for probing the sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and because of the inability to deconvolute the effects of different lattice deformation mechanisms. Here, we present a novel approach that uses combinations of physics-based modeling and machine learning to deconvolve thermal and mechanical elastic strains for diffraction data analysis. The method builds on a previous effort to extract thermal strain distribution information from diffraction data. The new approach is applied to extract the evolution of the thermomechanical state during laser melting of an Inconel 625 wall specimen which produces significant residual stress upon cooling. A combination of heat transfer and fluid flow, elasto-plasticity and X-ray diffraction simulations is used to generate training data for machine-learning (Gaussian process regression, GPR) models that map diffracted intensity distributions to underlying thermomechanical strain fields. First-principles density functional theory is used to determine accurate temperature-dependent thermal expansion and elastic stiffness used for elasto-plasticity modeling. The trained GPR models are found to be capable of deconvoluting the effects of thermal and mechanical strains, in addition to providing information about underlying strain distributions, even from complex diffraction patterns with irregularly shaped peaks.

36 MATERIALS SCIENCE↗
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

Parasitic Modulation of Microwave Signals by a Hypersonic Plasma Layer

During hypersonic flight, compressional and viscous heating of the air can form a plasma layer which encases the aircraft. If the boundary layer becomes turbulent, then the electron density fluctuations can effect a parasitic modulation in microwave signals transmitted through the plasma. We developed an approach for studying the interaction of microwave signals with a turbulent, hypersonic plasma layer. The approach affords a great deal of flexibility in both the plasma layer model and the antenna configuration. We then analyzed a situation in which microwaves, transmitted from a rectangular aperture antenna, propagate through a turbulent plasma layer to a distant receiver. We characterized the first-and second-order statistics of the computed parasitic modulation and quantified the depolarization of the signal. The amplitude fluctuations are lognormally distributed at low frequencies and Rice-distributed at high frequencies. Fluctuations in the copolarized phase and amplitude of the far-field signal are strongly anticorrelated. Here, we used a multioutput Gaussian process (MOGP) to model these quantities. The efficacy of the MOGP model is demonstrated by recovering the time evolution of the copolarized phase given the copolarized amplitude and occasional measurements of the phase.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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 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↗
NASA NTRS1990

Accounting for crustal magnetization in models of the core magnetic field

The problem of determining the magnetic field originating in the earth's core in the presence of remanent and induced magnetization is considered. The effect of remanent magnetization in the crust on satellite measurements of the core magnetic field is investigated. The crust as a zero-mean stationary Gaussian random process is modelled using an idea proposed by Parker (1988). It is shown that the matrix of second-order statistics is proportional to the Gram matrix, which depends only on the inner-products of the appropriate Green's functions, and that at a typical satellite altitude of 400 km the data are correlated out to an angular separation of approximately 15 deg. Accurate and efficient means of calculating the matrix elements are given. It is shown that the variance of measurements of the radial component of a magnetic field due to the crust is expected to be approximately twice that in horizontal components.

Jackson, Andrew↗