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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Deep Learning of Dark Energy Spectroscopic Instrument Mock Spectra to Find Damped Lyα Systems

We have updated and applied a convolutional neural network (CNN) machine-learning model to discover and characterize damped Ly α systems (DLAs) based on Dark Energy Spectroscopic Instrument (DESI) mock spectra. We have optimized the training process and constructed a CNN model that yields a DLA classification accuracy above 99% for spectra that have signal-to-noise ratios (S/N) above 5 per pixel. The classification accuracy is the rate of correct classifications. This accuracy remains above 97% for lower S/N ≈1 spectra. This CNN model provides estimations for redshift and H i column density with standard deviations of 0.002 and 0.17 dex for spectra with S/N above 3 pixel -1 . Also, this DLA finder is able to identify overlapping DLAs and sub-DLAs. Further, the impact of different DLA catalogs on the measurement of baryon acoustic oscillations (BAO) is investigated. The cosmological fitting parameter result for BAO has less than 0.61% difference compared to analysis of the mock results with perfect knowledge of DLAs. This difference is lower than the statistical error for the first year estimated from the mock spectra: above 1.7%. We also compared the performances of the CNN and Gaussian Process (GP) models. Our improved CNN model has moderately 14% higher purity and 7% higher completeness than an older version of the GP code, for S/N > 3. Both codes provide good DLA redshift estimates, but the GP produces a better column density estimate by 24% less standard deviation. A credible DLA catalog for the DESI main survey can be provided by combining these two algorithms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Unpacking model inadequacy: The quantification of silver release from TRISO fuel by considering empirical and mechanistic approaches

Increasing adoption of the proposed tristructural isotropic (TRISO) particle fuel for both advanced and existing reactors makes it critical to assess and address any uncertainties and inadequacies of TRISO fission product release models. Model inadequacy stems from simplifications made to the computational model when compared to the experiments. The modeling and simulation efforts conducted using the BISON fuel performance code, along with the experimental campaigns carried out under the Advanced Gas Reactor Fuel Development and Qualification Program, afford a unique opportunity to conduct a rigorous modeling inadequacy assessment within the Bayesian uncertainty quantification (UQ) framework. Here, this study compares the standard Bayesian framework against the Kennedy-O'Hagan (KOH) framework, which explicitly represents modeling inadequacy, in regard to UQ for TRISO silver release models. For this purpose, both the traditional Arrhenius equation fitted to experimental data and the more advanced lower-length-scale (LLS)-informed model, which considers microstructure information, are independently considered. Applying the inverse UQ process on the AGR-2 and -3/4 datasets revealed modeling inadequacy to be the most dominant source of uncertainty. Experimental noise uncertainty is also significant; however, model parameter uncertainty can be considered negligible. Interestingly, both the Arrhenius equation and the LLS-informed model demonstrated similar levels of modeling inadequacy. For the forward predictive UQ, the KOH framework improved both the accuracy and quality of quantified uncertainties in comparison to the standard Bayesian framework. This is true for both the Arrhenius equation and the LLS-informed model. In comparing these modeling approaches, both demonstrated similar performance at the engineering scale, while the LLS-informed model expectedly outperformed the Arrhenius equation at the mesoscale. These conclusions highlight the importance of explicitly accounting for modeling inadequacy in the UQ process, and reinforce the need for continuous refinement of physics-based models in order to address the modeling inadequacy.

Advanced reactors↗
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 OSTI2024

Targeted Adaptive Design

Modern advanced manufacturing and advanced materials design often require searches of relatively high-dimensional process control parameter spaces for settings that result in optimal structure, property, and performance parameters. The mapping from the former to the latter must be determined from noisy experiments or from expensive simulations. Here, we abstract this problem to a mathematical framework in which an unknown function from a control space to a design space must be ascertained by means of expensive noisy measurements, which locate control settings generating desired design features within specified tolerances, with quantified uncertainty. We describe targeted adaptive design (TAD), a new algorithm that performs this sampling task efficiently. TAD creates a Gaussian process surrogate model of the unknown mapping at each iterative stage, proposing a new batch of control settings to sample experimentally and optimizing the updated expected log-predictive probability density of the target design. TAD either stops upon locating a solution with uncertainties that fit inside the tolerance box or uses a measure of expected future information to determine that the search space has been exhausted with no solution. TAD thus embodies the exploration-exploitation tension in a manner that recalls, but is essentially different from, Bayesian optimization and optimal experimental design.

97 MATHEMATICS AND COMPUTING↗
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 OSTI2023

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Non -degenerate marginal-likelihood calibration with application to quantum characterization

Here, we propose a marginal likelihood strategy within the Kennedy-O’Hagan (KOH) Bayesian framework, where a Gaussian process (GP) models the discrepancy between a physical system and its simulator. Our approach introduces a novel marginalized likelihood by integrating out the degenerate eigenspace of the covariance matrix, rather than approximating the original likelihood. Unlike approximation methods that compromise accuracy for computational efficiency, our method defines an exact likelihood—distinct from the original but preserving all relevant information. This formulation achieves computational efficiency and stability, even for large datasets where the covariance matrix nears degeneracy. Applied to the characterization of a superconducting quantum device at Lawrence Livermore National Laboratory, the approach enhances the predictive accuracy of the Lindblad master equations for modeling Ramsey measurement data by effectively quantifying uncertainties consistent with the quantum data.

general physics↗
DOE OSTI2024

Temperature and Composition Dependence Modeling of Viscosity and Electrical Conductivity of Low-Activity Waste Glass Melts

The development of models that accurately relate the properties of a glass melt to its temperature and composition is important for glass formulation, melter control, and modeling the melt flow, refractory corrosion, and production rate. Using a database consisting of more than 4,000 data points measured between 900 °C and 1250 °C for over 600 unique low-activity waste glass compositions, we developed models for the melt viscosity and electrical conductivity. Models based on the Gaussian process regression approach outperformed models based on the Vogel–Fulcher–Tammann equation according to four standard metrics and yielded reliable prediction intervals. The models found primarily linear effects between properties and individual components, except for the effect of the Na 2 O mass fraction on the electrical conductivity. The effects were found to be consistent with current theories on physical processes involved with those properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

AI and extreme scale computing to learn and infer the physics of higher order gravitational wave modes of quasi-circular, spinning, non-precessing black hole mergers

We use artificial intelligence (AI) to learn and infer the physics of higher order gravitational wave modes of quasi-circular, spinning, non precessing binary black hole mergers. We trained AI models using 14 million waveforms, produced with the surrogate model NRHybSur3dq8, that include modes up to $\ell$ ≤ 4 and (5,5), except for (4,0) and (4,1), that describe binaries with mass-ratios $\textit{q}$ ≤ 8, individual spins $s^z_{\{1,2\}} \in$[–0.8,0.8], and inclination angle $θ \in$ [0,π]. Our probabilistic AI surrogates can accurately constrain the mass-ratio, individual spins, effective spin, and inclination angle of numerical relativity waveforms that describe such signal manifold. We compared the predictions of our AI models with Gaussian process regression, random forest, k-nearest neighbors, and linear regression, and with traditional Bayesian inference methods through the PyCBC Inference toolkit, finding that AI outperforms all these approaches in terms of accuracy, and are between three to four orders of magnitude faster than traditional Bayesian inference methods. Our AI surrogates were trained within 3.4 hours using distributed training on 1,536 NVIDIA V100 GPUs in the Summit supercomputer.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Understanding Process–Structure Relationships during Lamination of Halide Perovskite Interfaces

Fabrication of halide perovskite (HP) solar cells typically involves the sequential deposition of multiple layers to create a device stack, which is limited by the thermal and chemical incompatibility of top contact layers with the underlying HP semiconductor. One emerging strategy to overcome these restrictions on material selection and processing conditions is lamination, where two half-stacks are independently processed and then diffusion bonded to complete the device. Lamination reduces the processing constraints on the top side of the solar cell to allow new device designs, expanded use of deposition methods, and self-encapsulation of devices. While laminated perovskite solar cells with high efficiencies and novel interlayer combinations have been demonstrated, there is a limited understanding of how the lamination process parameters affect the diffusion-bond quality and material properties of the resulting HP layer. In this study, we systematically vary temperature, pressure, and time during lamination and quantify the resulting impacts on bonded area, grain domain size, and photoluminescence. A design of experiments is performed, and statistical analysis of the experimental results is used to quantitatively evaluate the resulting process–structure–property relationships. The lamination temperature is found to be the key parameter controlling these properties. Furthermore, a temperature of 150 °C enables successful bonding over 95% of the substrate area and also results in increases in apparent grain domain size and photoluminescence intensity. Based on these insights, the lamination temperature of functional perovskite solar cell devices is varied, demonstrating the importance of the resulting bond quality on device performance metrics.

14 SOLAR ENERGY↗
DOE OSTI2021

An emulator for the Lyman-α forest in beyond-ΛCDM cosmologies

Interpreting observations of the Lyman-α forest flux power spectrum requires interpolation between a small number of expensive simulations. We present a Gaussian process emulator modelling the 1D flux power spectrum as a function of the amplitude and slope of the small-scale linear matter power spectrum, and the state of the intergalactic medium at the epoch of interest (2 < z < 4). This parameterisation enables the prediction of the flux power spectrum in extended cosmological models that are not explicitly included in the training set, eliminating the need to construct bespoke emulators for a number of extensions to ΛCDM. Our emulator is appropriate for cosmologies in which the linear matter power spectrum is described to percent level accuracy by just an amplitude and slope across the epoch of interest, and in the regime probed by eBOSS/DESI data. We demonstrate this for massive neutrino cosmologies, where the emulator is able to predict the flux power spectrum in a Σm ν = 0.3 eV neutrino cosmology to sub-percent accuracy, without including massive neutrinos in the training simulations. Further parameters would be required to describe models with sharp features in the linear power, such as warm or light axion dark matter. This work will facilitate the combination of upcoming DESI data with observations of the cosmic microwave background, to obtain constraints on neutrino mass and other extensions to ΛCDM cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Multi-Sensor Optimal Motion Planning for Radiological Contamination Surveys by Using Prediction-Difference Maps

Distributed and networked mobile sensor platforms using unmanned aerial and/or ground vehicles to survey areas of interest offer a safer and more efficient method for radiological contamination mapping; however, most applications rely on uniformly sweeping of the area in a raster-type motion without utilizing the information available in a dynamic sense. We have developed a fully autonomous optimal motion planning procedure for networks with two or more mobile sensors. The procedure utilizes well-established concepts of Gaussian processes in combination with control laws based on centroidal Voronoi tessellations to achieve optimal next-iteration sensor movements. A new method of informing optimal motion planning is proposed, whereby the absolute difference between the prior and current full-map prediction, referred to as the prediction-difference map, is used as the spatial density function within each Voronoi cell, providing immediate and iterative feedback for dynamic use of available information. The Gaussian process regression model used to estimate the contamination in unvisited locations also provides prediction uncertainties, and can be used as a quantitative metric to assess the confidence in the calculated contamination map; these estimates and prediction uncertainties are unavailable for standard uniform survey routines as they can only produce maps in the vicinity of observed locations. We present through simulation the achievable performance gains from using this new method by directly comparing to a uniform survey method. Results show that using the prediction-difference maps to inform motion planning procedures offers a faster rate of producing an accurate and convergent map relative to a uniform survey route.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Reconstructing the Universe: Testing the Mutual Consistency of the Pantheon and SDSS/eBOSS BAO Data Sets with Gaussian Processes

We test the mutual consistency between the baryon acoustic oscillation measurements from the eBOSS SDSS final release and the Pantheon supernova compilation in a model-independent fashion using Gaussian process regression. We also test their joint consistency with the ΛCDM model in a model-independent fashion. We also use Gaussian process regression to reconstruct the expansion history that is preferred by these two data sets. While this methodology finds no significant preference for model flexibility beyond ΛCDM, we are able to generate a number of reconstructed expansion histories that fit the data better than the best-fit ΛCDM model. These example expansion histories may point the way toward modifications to ΛCDM. We also constrain the parameters Ω{sub k} and H {sub 0} r {sub d} both with ΛCDM and with Gaussian process regression. We find that H {sub 0} r {sub d} = 10,030 ± 130 km s{sup −1} and Ω{sub k} = 0.05 ± 0.10 for ΛCDM and that H {sub 0} r {sub d} = 10,040 ± 140 km s{sup −1} and Ω{sub k} = 0.02 ± 0.20 for the Gaussian process case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Model selection and signal extraction using Gaussian Process regression

We present a novel computational approach for extracting localized signals from smooth background distributions. We focus on datasets that can be naturally presented as binned integer counts, demonstrating our procedure on the CERN open dataset with the Higgs boson signature, from the ATLAS collaboration at the Large Hadron Collider. Our approach is based on Gaussian Process (GP) regression — a powerful and flexible machine learning technique which has allowed us to model the background without specifying its functional form explicitly and separately measure the background and signal contributions in a robust and reproducible manner. Unlike functional fits, our GP-regression-based approach does not need to be constantly updated as more data becomes available. We discuss how to select the GP kernel type, considering trade-offs between kernel complexity and its ability to capture the features of the background distribution. We show that our GP framework can be used to detect the Higgs boson resonance in the data with more statistical significance than a polynomial fit specifically tailored to the dataset. Finally, we use Markov Chain Monte Carlo (MCMC) sampling to confirm the statistical significance of the extracted Higgs signature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Gaussian Process Emulators for Volcanic Ash Dispersion Model Tephra2

It is necessary to predict volcanic ash deposition since falling ash is harmful to human activities. Because simulators built for this purpose are computationally expensive, it is popular to use statistical emulators for geophysical hazard analyses, where a large number of simulations are required. Gaussian stochastic process emulators are able to approximate expensive simulations in an accurate and efficient way. Using a relatively small number of simulation runs, a well-trained emulator can accurately predict simulation outputs at massive new input points in a few seconds. Under different explosive eruption conditions, we constructed Gaussian stochastic process emulators for Tephra2, a simulation tool for estimating the accumulation of volcanic ash over a region. Historical wind records are used as input wind data, without assuming a Gaussian wind speed profile or common wind direction among elevations. While there are several inputs for Tephra2, we use no more than three physically motivated variables as emulator inputs to reduce the computational cost of emulations. The emulator outputs predict the mass of tephra per unit area at 50281 grid points around a predetermined vent location.

58 GEOSCIENCES↗
DOE OSTI2024

Exploration with Scalable Gaussian Process Reinforcement Learning

Exploration is a challenging problem in reinforcement learning (RL), especially in environments with sparse rewards. Quantifying and utilizing the parametric uncertainty has been shown to be paramount for successful exploration [Osband et al., 2018]. Bayesian, or approximately Bayesian, methods present a principled means of estimating the parametric uncertainty in RL problems. Gaussian processes, nonparametric Bayesian models, are often impractical due to poor scalability and computational bottlenecks. We introduce a scalable Gaussian process RL (GPRL) method which directly induces sparsity in the covariance matrix to facilitate faster computation. This is a departure from previous GPRL methods which instead rely on data reduction and subsampling. We compare various covariance-based exploration techniques (Thompson sampling, upper confidence bound, and probabilistic maximum variance) which leverage our scalable GP framework in sparse reward environments. Finally, we show favorable comparison against the bootstrapped deep Q-Network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A comparison of Gaussian processes and neural networks for computer model emulation and calibration

The Department of Energy relies on complex physics simulations for prediction in domains like cosmology, nuclear theory, and materials science. These simulations are often extremely computationally intensive, with some requiring days or weeks for a single simulation. In order to assure their accuracy, these models are calibrated against observational data in order to estimate inputs and systematic biases. Because of their great computational complexity, this process typically requires the construction of an emulator, a fast approximation to the simulation. In this paper, two emulator approaches are compared: Gaussian process regression and neural networks. Their emulation accuracy and calibration performance on three real problems of Department of Energy interest is considered. On these problems, the Gaussian process emulator tends to be more accurate with narrower, but still well-calibrated uncertainty estimates. The neural network emulator is accurate, but tends to have large uncertainty on its predictions. Finally, as a result, calibration with the Gaussian process emulator produces more constrained posteriors that still perform well in prediction.

97 MATHEMATICS AND COMPUTING↗