Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Gaussian process surrogate”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Data-driven wind turbine wake modeling via probabilistic machine learning

Wind farm design primarily depends on the variability of the wind turbine wake flows to the atmospheric wind conditions and the interaction between wakes. Physics-based models that capture the wake flow field with high-fidelity are computationally very expensive to perform layout optimization of wind farms, and, thus, data-driven reduced-order models can represent an efficient alternative for simulating wind farms. In this work, we use real-world light detection and ranging (LiDAR) measurements of wind-turbine wakes to construct predictive surrogate models using machine learning. Specifically, we first demonstrate the use of deep autoencoders to find a low-dimensional latent space that gives a computationally tractable approximation of the wake LiDAR measurements. Then, we learn the mapping between the parameter space and the (latent space) wake flow fields using a deep neural network. Additionally, we also demonstrate the use of a probabilistic machine learning technique, namely, Gaussian process modeling, to learn the parameter-space-latent-space mapping in addition to the epistemic and aleatoric uncertainty in the data. Finally, to cope with training large datasets, we demonstrate the use of variational Gaussian process models that provide a tractable alternative to the conventional Gaussian process models for large datasets. Furthermore, we introduce the use of active learning to adaptively build and improve a conventional Gaussian process model predictive capability. Overall, we find that our approach provides accurate approximations of the wind-turbine wake flow field that can be queried at an orders-of-magnitude cheaper cost than those generated with high-fidelity physics-based simulations.

Deep neural networks↗
DOE OSTI2025

MOOSE ProbML: Parallelized probabilistic machine learning and uncertainty quantification for computational energy applications

Here, this paper presents the development and demonstration of massively parallel probabilistic machine learning (ML) and uncertainty quantification (UQ) capabilities within the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source computational platform for parallel finite element and finite volume analyses. In addressing the computational expense and uncertainties inherent in complex multiphysics simulations, this paper integrates Gaussian process (GP) variants, active learning, Bayesian inverse UQ, adaptive forward UQ, Bayesian optimization, evolutionary optimization, and Markov chain Monte Carlo (MCMC) within MOOSE. It also elaborates on the interaction among key MOOSE systems — Sampler, MultiApp, Reporter, and Surrogate — in enabling these capabilities. The modularity offered by these systems enables development of a multitude of probabilistic ML and UQ algorithms in MOOSE. Example code demonstrations include parallel active learning and parallel Bayesian inference via active learning. The impact of these developments is illustrated through five applications relevant to computational energy applications: UQ of nuclear fuel fission product release, using parallel active learning Bayesian inference; very rare events analysis in nuclear microreactors using active learning; advanced manufacturing process modeling using multi-output GPs (MOGPs) and dimensionality reduction; fluid flow using deep GPs (DGPs); and tritium transport model parameter optimization for fusion energy, using batch Bayesian optimization. These capabilities are part of the MOOSE framework.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

MOOSE ProbML: Parallelizable Probabilistic Machine Learning and Uncertainty Quantification Capabilities

The Multiphysics Object Oriented Simulation Environment (MOOSE) is a widely used open- source finite element software for performing multiphysics multiscale simulations in a massively parallel fashion. Recently, the computational team at Idaho National Laboratory (INL) has implemented Probabilistic Machine Learning (ProbML) capabilities in MOOSE—in a parallelized fashion—and enable active learning with large-scale computational models for tasks such as surrogate model development, scale bridging, forward/inverse uncertainty quantification (UQ), Bayesian optimization, etc. This presentation summarizes these developments in MOOSE along with demonstrations on several real applications relevant to nuclear energy. At the fundamental level, samplers like Monte Carlo/Latin Hypercube, variance reduction, parallelized Markov Chain Monte Carlo (MCMC) support uncertainty propagation in both forward and inverse settings. These samplers can be integrated with the Gaussian processes (GP) suite in MOOSE, which offer several variants like scalar GPs, multi-output GPs, and deep GPs, to enable active learning. These GPs can be tuned using gradient-based optimization methods like Adam and its variants or gradient-free methods like the elliptical slice sampler (a variant of MCMC adept under Gaussian settings) for more complex covariance kernels or likelihoods whose gradient computations can be cumbersome. A variety of batch acquisition functions permit parallelized evaluation of the computational model and support different learning objectives with high efficiency like Bayesian inference, global surrogate development, optimization, etc. Furthermore, libtorch integration supports training, evaluation, and re-training of neural networks and other complex machine learning models in active learning settings. The impacts of these developments are shown on several real applications: (1) nuclear fuel inverse UQ and model inadequacy assessment using the Kennedy O’Hagan framework; (2) uncertainty aware surrogate modeling for additive manufacturing to predict field quantities; (3) nuclear reactor rare events analysis; and (4) complex fluid flow prediction using a global surrogate with quantified prediction uncertainty. Finally, the outlook of MOOSE ProbML is discussed for both outer-loop and inner-loop computations in the broad view to accelerate fuels and materials qualification, address gaps in knowledge and data, and assess new reactor/fuel systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

A Data-Driven Nonparametric Approach for Probabilistic Load-Margin Assessment Considering Wind Power Penetration

A modern power system is characterized by an increasing penetration of wind power, which results in large uncertainties in its states. These uncertainties must be quantified properly; otherwise, the system security may be threatened. Facing this challenge, here we propose a cost-effective, data-driven approach to assessing a power system's load margin probabilistically. Using actual wind data, a kernel density estimator is applied to infer the nonparametric wind speed distributions, which are further merged into the framework of a vine copula. The latter enables us to simulate complex multivariate and highly dependent model inputs with a variety of bivariate copulae that precisely represent the tail dependence in the correlated samples. Furthermore, to reduce the prohibitive computational time of traditional Monte-Carlo simulations that process a large amount of samples, we propose to use a nonparametric, Gaussian-process-emulator-based reduced-order model to replace the original complicated continuation power-flow model through a Bayesian-learning framework. To accelerate the convergence rate of this Bayesian algorithm, a truncated polynomial chaos surrogate, which serves as a highly efficient, parametric Bayesian prior, is developed. This emulator allows us to execute the time-consuming continuation power-flow solver at the sampled values with a negligible computational cost. Results of simulations that are performed on several test systems reveal the impressive performance of the proposed method in the probabilistic load-margin assessment.

17 WIND ENERGY↗
DOE OSTI2025

Examples of Mission-driven Data Science from Jefferson Lab and ACES

This presentation details mission-driven data science initiatives at Jefferson Lab and the Joint Institute for Advanced Computing on Environmental Studies (ACES). JLab, a U.S. Department of Energy Office of Science national laboratory, operates the Continuous Electron Beam Accelerator Facility (CEBAF), and is the lead institute for the new High Performance Data Facility (HPDF) Hub. The Joint Institute for ACES brings together interdisciplinary teams in health informatics, climate modeling, computer science, and physics to address environmental challenges, including flood modeling. The Hampton Roads region, particularly Norfolk and Virginia Beach, faces increasing flood risks, motivating the need for rapid, reliable, and risk-aware decision support. ACES’s flooding work has a focus on uncertainty quantification (UQ) and machine learning (ML) for coastal flood management. The work is motivated by the increasing vulnerability of communities such as Norfolk and Virginia Beach, Virginia, to frequent coastal flooding events, and the need for rapid, reliable decision support. The research develops computationally efficient ML surrogate models to forecast water levels and flooding risk. A central theme is the quantification and calibration of predictive uncertainty, especially for out-of-distribution (OOD) scenarios, using techniques such as Monte Carlo Dropout, Deep Ensembles, Gaussian Processes, and Deep Quantile Regression (DQR). The study demonstrates that distance-aware UQ is critical for reliable scientific AI, particularly in high-dimensional, safety-critical, and real-time applications.

McSpadden, Diana [Thomas Jefferson National Accele↗
DOE OSTI2024

Thinking Bayesian for plasma physicists

Bayesian statistics offers a powerful technique for plasma physicists to infer knowledge from the heterogeneous data types encountered. To explain this power, a simple example, Gaussian Process Regression, and the application of Bayesian statistics to inverse problems are explained. The likelihood is the key distribution because it contains the data model, or theoretic predictions, of the desired quantities. By using prior knowledge, the distribution of the inferred quantities of interest based on the data given can be inferred. Because it is a distribution of inferred quantities given the data and not a single prediction, uncertainty quantification is a natural consequence of Bayesian statistics. The benefits of machine learning in developing surrogate models for solving inverse problems are discussed, as well as progress in quantitatively understanding the errors that such a model introduces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Nonlinear gyrokinetic predictions of SPARC burning plasma profiles enabled by surrogate modeling

Multi-channel, nonlinear predictions of core temperature and density profiles are performed for the SPARC tokamak accounting for both kinetic neoclassical and fully nonlinear gyro-kinetic turbulent fluxes. A series of flux-tube, nonlinear, electromagnetic simulations using the CGYRO code with six gyrokinetic species are coupled to a nonlinear optimizer using Gaussian process regression techniques. The simultaneous evolution of energy sources, including alpha heat, radiation, and energy exchange, coupled with these high fidelity models and techniques, leads to a converged solution in electron temperature, ion temperature and electron density channels with a minimal number of expensive gyrokinetic simulations without compromising accuracy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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↗
DOE OSTI2021

Enhanced Data Efficiency Using Deep Neural Networks and Gaussian Processes for Aerodynamic Design Optimization

Adjoint-based optimization methods are attractive for aerodynamic shape design primarily due to their computational costs being independent of the dimensionality of the input space and their ability to generate high-fidelity gradients that can then be used in a gradient-based optimizer. This makes them very well suited for high-fidelity simulation based aerodynamic shape optimization of highly parametrized geometries such as aircraft wings. However, the development of adjoint-based solvers involve careful mathematical treatment and their implementation require detailed software development. Furthermore, they can become prohibitively expensive when multiple optimization problems are being solved, each requiring multiple restarts to circumvent local optima. In this work, we propose a machine learning enabled, surrogate-based framework that replaces the expensive adjoint solver, without compromising on predicting predictive accuracy. Specifically, we first train a deep neural network (DNN) from training data generated from evaluating the high-fidelity simulation model on a model-agnostic design of experiments on the geometry shape parameters. The optimum shape may then be computed by using a gradient-based optimizer coupled with the trained DNN. Subsequently, we also perform a gradient-free Bayesian optimization, where the trained DNN is used as the prior mean. We observe that the latter framework (DNN-BO) improves upon the DNN-only based optimization strategy for the same computational cost. Overall, this framework predicts the true optimum with very high accuracy, while requiring far fewer high-fidelity function calls compared to the adjoint-based method. Furthermore, we show that multiple optimization problems can be solved with the same machine learning model with high accuracy, to amortize the offline costs associated with constructing our models. Our methodology finds applications in the early stages of aerospace design. (C) 2021 Published by Elsevier Masson SAS.

Renganathan, S. Ashwin↗
DOE OSTI2023

Deployment of Gaussian Surrogate Model for Ad-Hoc Adjustments to Elastic Scattering Angular Distributions [Slides]

This presentation is on the deployment of gaussian surrogate model for ad-hoc adjustments to elastic scattering angular distributions. Discussed throughout the presentation is motivation for this lecture. Specifically, the gaussian surrogate models, validation of method with Pb-208, and the application on Be-9 are highlighted. The presentation concludes with a summary.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Fermilab Booster loss modelling and rebalancing using Bayesian methods

To meet PIP-II upgrade requirements, Fermilab Booster losses need to be reduced by 50% compared to present levels. So far, simulations are not good enough to predict loss patterns. Thus, an extensive Booster tune up will be necessary to achieve required performance. In this paper we present an effort to build a data-driven loss model using Bayesian techniques, and subsequently to rebalance losses for higher trip margins. We first created several sets of spatially and temporally isolated orbit and optics knobs, and trained Gaussian process models for each beam loss monitor as well as beam current. Novel techniques of uncertainty constraints and approximate GP fitting were introduced to handle safety and timing requirements. We then performed single and multi-objective tuning using scalarized objectives comprised of critical beam loss locations. We achieved significant rebalancing of losses, increasing margins by 25%, as well as an overall improvement in transmission efficiency of 0.4%. Automated data collection is being developed so that more accurate surrogate models can be trained over time.

Kuklev, N. [Fermilab]↗
DOE OSTI2022

Multifidelity Ensemble Kalman Filtering Using Surrogate Models Defined by Theory-Guided Autoencoders

Data assimilation is a Bayesian inference process that obtains an enhanced understanding of a physical system of interest by fusing information from an inexact physics-based model, and from noisy sparse observations of reality. The multifidelity ensemble Kalman filter (MFEnKF) recently developed by the authors combines a full-order physical model and a hierarchy of reduced order surrogate models in order to increase the computational efficiency of data assimilation. The standard MFEnKF uses linear couplings between models, and is statistically optimal in case of Gaussian probability densities. This work extends the MFEnKF into to make use of a broader class of surrogate model such as those based on machine learning methods such as autoencoders non-linear couplings in between the model hierarchies. We identify the right-invertibility property for autoencoders as being a key predictor of success in the forecasting power of autoencoder-based reduced order models. We propose a methodology that allows us to construct reduced order surrogate models that are more accurate than the ones obtained via conventional linear methods. Numerical experiments with the canonical Lorenz'96 model illustrate that nonlinear surrogates perform better than linear projection-based ones in the context of multifidelity ensemble Kalman filtering. We additionality show a large-scale proof-of-concept result with the quasi-geostrophic equations, showing the competitiveness of the method with a traditional reduced order model-based MFEnKF.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Predicting concrete compressive strength using hybrid ensembling of surrogate machine learning models

This study aims to implement a hybrid ensemble surrogate machine learning technique in predicting the compressive strength (CS) of concrete, an important parameter used for durability design and service life prediction of concrete structures in civil engineering projects. For this purpose, an experimental database consisting of 1030 records has been compiled from the machine learning repository of the University of California, Irvine. The database was used to train and validate four conventional machine learning (CML) models, namely Artificial Neural Network (ANN), Linear and Non-Linear Multivariate Adaptive Regression Splines (MARS-L and MARS-C), Gaussian Process Regression (GPR), and Minimax Probability Machine Regression (MPMR). Subsequently, the predicted outputs of CML models were combined and trained using ANN to construct the Hybrid Ensemble Model (HENSM). It is observed that the proposed HENSM produces higher predictive accuracy compared to the CML models used in the present study. The predictive performance of all models for CS prediction was compared using the testing dataset and it is found that the HENSM model attained the highest predictive accuracy in both phases. Based on the experimental results, the newly constructed HENSM model is very potential to be a new alternative in handling the overfitting issues of CML models and hence, can be used to predict the concrete CS, including the design of less polluting and more sustainable concrete constructions.

36 MATERIALS SCIENCE↗
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 OSTI2025

Fermilab Booster loss modelling and rebalancing using Bayesian methods

Fermilab Booster is being upgraded for the PIP-II project to support 20Hz ramp rate at higher intensities. Loss trip limits determine the achievable peak power. To meet PIP-II requirements, losses need to be halved as compared to current levels. Losses primarily occur at injection and transition crossing, with both gradually increasing and threshold-like intensity-dependent behaviors. The existing simulation models are not yet good enough for quantitative loss predictions. In practice, it will be necessary to tune up the Booster using iterative methods and operator intuition. In this paper we present an effort to systematically model Booster losses using active learning (Bayesian exploration) techniques, and subsequently to rebalance them for higher trip limit margins. We first created several sets of spatially and temporally isolated orbit and optics knobs, and trained Gaussian process models for each beam loss monitor as well as beam current. This is a complex task due to safety and timing requirements – we discuss mitigations such as uncertainty constraints and approximate fitting. Once models are stable, we perform large-scale single and multi-objective tuning using scalarized objectives made up of critical beam loss locations. Our results demonstrate significant rebalancing of losses, increasing trip margins, as well as an overall improvement in beam transmission efficiency. We are exploring how to combine existing simulations with experimental data and automate the collection procedure so that more advanced surrogate models can be created over time.

Kuklev, Nikita [Fermilab]↗
DOE OSTI2025

Exploring scenarios for enhanced fuel compression and performance on the National Ignition Facility with machine-learning-aided design techniques

Recent fusion experiments on the National Ignition Facility (NIF) have achieved ignition, producing multi-MJ fusion yields for input laser energies of roughly 2 MJ [Abu-Shawareb et al., Phys. Rev. Lett. 132, 065102 (2024)]. Building on the success of the target designs that have achieved ignition, we explore new implosion scenarios predicted to generate significantly more compression of the dense DT ice layer and correspondingly higher yields while preserving many of the key physics characteristics of present-day ignition designs. Our main result is a novel 3-shock implosion scheme that effectively minimizes the shock-induced entropy in the dense, accelerating DT shell and maximizes the resulting fuel compression subject to a fixed leading shock strength consistent with present-day ignition experiments, which is necessary to melt the crystalline high-density carbon ablator. Compared to the first NIF experiment to fulfill Lawson's ignition criterion, shot N210808 [Abu-Shawareb et al., Phys. Rev. Lett. 129, 075001 (2022)], our design exhibits a 40% increase in simulated peak areal density (ρR) and a 5× increase in 1D fusion yield using a 4% lighter ablator and identical DT payloads. We also present a complete integrated 2D hohlraum design and laser pulse specifications capable of generating the desired 3-shock drive and maintaining control of the low-mode capsule implosion symmetry, where the increase in simulated 2D yield relative to N210808 is > 10×. This new implosion regime was discovered with help from a machine-learning-enabled capsule design optimization framework. We outline the workflow this automated tool uses to identify improved design candidates by running several rounds of capsule simulations, constructing a surrogate model mapping input variations to key physics output quantities, and querying the resulting statistical model to propose adjustments to the x-ray drive and capsule to reach a set of physics objectives prescribed by the designer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Multifidelity validation of digital surrogates using variable-density turbulent mixing models

In this study, ensembles of experimental data are presented and utilized to compare and validate two models used in the simulation of variable-density (Atwood = 0.22), compressible turbulent mixing. Though models of this kind (Reynolds averaged NavierStokes and large-eddy simulations) have been validated extensively with more canonical flows in previous studies, here the present approach offers novelty in the complexity of the geometry, the ensemble-based validation, and the uniformity of the computational framework on which the models are tested. Moreover, all experimental and computational tasks were completed by the authors which has led to a tightly coupled experimental configuration with its “digital twin.” The experimental divergent-shock-tube facility and its data acquisition methods are described and replicated in simulation space. A 2D Euler model which neglects the turbulent mixing at the interface is optimized to experimental data using a Gaussian process. This model then serves as the basis for both the 2D RANS and 3D LES studies that make comparisons to the mixing-layer data from the experiment. A relatively simple RANS model is shown to produce good agreement with experimental data only at late flow development times. The LES ensembles generally show good agreement with experimental data but display sensitivity to the characterization of initial conditions. Resolution-dependent behavior is also observed for certain higher-order statistics of interest. Overall, the LES model successfully captures the effects of divergent geometry, compressibility, and combined nonlinear instabilities inherent to the problem. The successful prediction of mixing width and its growth rate highlight the existence of three distinct regimes in the development of the instability, each with similarities to previously studied instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

On‐site surrogates for large‐scale calibration

Abstract Motivated by a computer model calibration problem from the oil and gas industry, involving the design of a honeycomb seal, we develop a new Bayesian methodology to cope with limitations in the canonical apparatus stemming from several factors. We propose a new strategy of on‐site design and surrogate modeling for a computer simulator acting on a high‐dimensional input space that, although relatively speedy, is prone to numerical instabilities, missing data, and nonstationary dynamics. Our aim is to strike a balance between data‐faithful modeling and computational tractability in a calibration framework—tailoring the computer model to a limited field experiment. Situating our on‐site surrogates within the canonical calibration apparatus requires updates to that framework. We describe a novel yet intuitive Bayesian setup that carefully decomposes otherwise prohibitively large matrices by exploiting the sparse blockwise structure. Empirical illustrations demonstrate that this approach performs well on toy data and our motivating honeycomb example.

Huang, Jiangeng↗