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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Deep Gaussian process-based cost-aware batch Bayesian optimization for complex materials design campaigns

The accelerating pace and expanding scope of materials discovery demand optimization frameworks that efficiently navigate vast design spaces with complex response surfaces while judiciously allocating limited evaluation resources. We present a cost-aware, batch Bayesian optimization scheme powered by deep Gaussian process (DGP) surrogates and a heterotopic querying strategy. Our DGP surrogate, formed by stacking GP layers, models complex hierarchical relationships among high-dimensional compositional features and captures correlations across multiple target properties, propagating uncertainty through successive layers. We integrate evaluation cost into an upper-confidence-bound acquisition extension, which, together with heterotopic querying, proposes small batches of candidates in parallel, balancing exploration of under-characterized regions with exploitation of high-mean, low-variance predictions across correlated properties. Applied to refractory high-entropy alloys for high-temperature applications, our framework converges to optimal formulations in fewer iterations with cost-aware queries than conventional GP-based BO, highlighting the value of deep, uncertainty-aware, cost-sensitive strategies in materials campaigns.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Scalable Risk Assessment of Rare Events in Power Systems With Uncertain Wind Generation and Loads

Risk assessment of rare events has become increasingly important in power system planning and operation with the increasing integration of renewable energy and the presence of system uncertainties. However, quantifying the risk posed by rare events via the traditional method, i.e., Monte Carlo sampling (MCS), incurs substantial computational expense stemming from the vast ensemble of power flow simulations. To accelerate the assessment, this paper proposes a Deep Neural Network (DNN)-kernelized vector-valued Gaussian Process (VVGP) approach with excellent computational efficiency while maintaining high accuracy. Consequently, serving as a surrogate model for the power flow solver, the DNN-kernelized VVGP enables significantly faster but accurate risk assessment compared to the power flow solver. The developed surrogate model evaluates low-order N - k events that contain more than 90% instances by adeptly capturing the topological features while the high-order N - k events are assessed via a power flow solver, thereby striking a balance between computational efficiency and uncertainty quantification accuracy. Moreover, the model incorporates a Support Vector Machine (SVM) classifier to resample concerning low-probability tail events to counteract the biases potentially introduced during the DNN-kernelized VVGP evaluations. Simulations conducted on the modified IEEE 24-bus, 118-bus, and European 1354-bus systems demonstrate that the proposed method maintains the accuracy benchmark set by MCS while significantly reducing computational demands in large-scale power systems as compared to other state-of-the-art methods.

17 WIND ENERGY↗
DOE OSTI2024

GP-BayesOpInf

SAND2025-01851O GP-BayesOpInf is a software tool that uses algorithms to combine Gaussian process regression, principal component analysis, and linear Bayesian inference to produce a probabilistic reduced-order model for time-dependent systems. Numerical examples include the compressible Euler equations for an ideal gas, a heat diffusion process with a nonlinear reaction term, and a set of ordinary differential equations describing a compartmental model in epidemiology. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗
NASA NTRS2013

Simulation of Inflated Pahoehoe Lava Flows

A new stochastic model simulates late-stage pahoehoe lobes where random processes dominate emplacement. The model prescribes probabilistic rules for determining where and when parcels of lava move within the lobe. Unlike a classical Brownian motion random walk, the model allows individual parcels to remain dormant, but fluid, for multiple time steps. The randomness of parcel volume transfers within the lobe interior as well as at the margins qualitatively reflects inflation processes observed in the field. The fraction of inflated volume to total volume increases with the total volume, with greater than 75% of the lobe volume contributed through inflation for typical lobes. The influence on planform shape and topographic cross-sectional profiles of total volume, source area and shape, topographic confinement, and sequential breakouts at the lobe margins, are all explored with the stochastic model. Each of these factors influences the overall lobe thickness and width. The model provides a means for assessing the relative importance of these processes through comparisons with field data. For the first time, Gaussian and parabolic functions are quantitatively fit to field measurements of pahoehoe lobes. Both functional forms provide adequate description of the cross-sectional flow shapes. When comparing simulated lobes to field data, sequential breakouts at the lobe margins are found to be an important process controlling the final topographic distribution of observed pahoehoe lobes.

modeling↗
NASA NTRS1991

A hydrodynamic approach to cosmology - Texture-seeded cold dark matter and hot dark matter cosmogonies

Hydrodynamical simulations of galaxy formation in a texture-seeded cosmology are presented, with attention given to Omega = 1 galaxies dominated by both hot dark matter (HDM) and cold dark matter (CDM). The simulations include both gravitational and hydrodynamical physics with a detailed treatment of collisional and radiative thermal processes, and use a cooling criterion to estimate galaxy formation. Background radiation fields and Zel'dovich-Sunyaev fluctuations are explicitly computed. The derived galaxy mass function is well fitted by the observed Schechter luminosity function for a baryonic M/L of 3 and total M/L of 60 in galaxies. In both HDM and CDM texture scenarios, the 'galaxies' and 'clusters' are significantly more strongly correlated than the dark matter due to physical bias processes. The slope of the correlation function in both cases is consistent with observations. In contrast to Gaussian models, peaks in the dark matter density distributrion are less correlated than average.

Cen, R. Y.↗
NASA NTRS1989

Equivalent linearization for fatigue life estimates of a nonlinear structure

An analysis is presented of the suitability of the method of equivalent linearization for estimating the fatigue life of a nonlinear structure. Comparisons are made of the fatigue life of a nonlinear plate as predicted using conventional equivalent linearization and three other more accurate methods. The excitation of the plate is assumed to be Gaussian white noise and the plate response is modeled using a single resonant mode. The methods used for comparison consist of numerical simulation, a probabalistic formulation, and a modification of equivalent linearization which avoids the usual assumption that the response process is Gaussian. Remarkably close agreement is obtained between all four methods, even for cases where the response is significantly linear.

Miles, R. N.↗
NASA NTRS1989

Equivalent linearization for fatigue life estimates of a nonlinear structure

An analysis is presented of the suitability of the method of equivalent linearization for estimating the fatigue life of a nonlinear structure. Comparisons are made of the fatigue life of a nonlinear plate as predicted using conventional equivalent linearization and three other more accurate methods. The excitation of the plate is assumed to be Gaussian white noise and the plate response is modeled using a single resonant mode. The methods used for comparison consist of numerical simulation, a probabilistic formulation, and a modification of equivalent linearization which avoids the usual assumption that the response process is Gaussian. Remarkably close agreement is obtained between all four methods, even for cases where the response is significantly linear.

Miles, R. N.↗
DOE OSTI2024

Co-orchestration of multiple instruments to uncover structure–property relationships in combinatorial libraries

The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations via multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow via multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics via a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO3 library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Machine learning-assisted profiling of a kinked ladder polymer structure using scattering

Ladder polymers consisting of fused rings in the backbone have very limited conformational freedom, which results in very different properties from traditional linear polymers. However, accurately determining their size and chain conformations from solution scattering remains a challenge. Their chain conformations of kinked ladder polymers are largely governed by the structures and relative orientations or configurations of the repeat units, unlike conventional polymer chains whose bending angles between repeat units follow a unimodal Gaussian distribution. Meanwhile, traditional scattering models for polymer chains do not account for these unique structural features. This work introduces a novel approach that integrates machine learning with Monte Carlo simulations to construct a model that can describe the geometry of a type of kinked CANAL ladder polymers. We first develop a Monte Carlo simulation model for sampling the configuration space of CANAL ladder polymers, where each repeat unit is modeled as a biaxial segment. Then, we establish a machine learning-assisted scattering analysis framework based on Gaussian Process Regression. Finally, we conduct small-angle neutron scattering experiments on a CANAL ladder polymer solution to apply our approach. Our method uncovers structural features of such ladder polymers that conventional methods fail to capture.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2025

The Atacama Cosmology Telescope: DR6 power spectrum foreground model and validation

We discuss the model of astrophysical emission at millimeter wavelengths used to characterize foregrounds in the multi-frequency power spectra of the Atacama Cosmology Telescope (ACT) Data Release 6 (DR6), expanding on Louis et al. (2025) (2503.14452). We detail several tests to validate the capability of the DR6 parametric foreground model to describe current observations and complex simulations, and show that cosmological parameter constraints are robust against model extensions and variations. We demonstrate consistency of the model with pre-DR6 ACT data and observations from Planck and the South Pole Telescope. We evaluate the implications of using different foreground templates and extending the model with new components and/or free parameters. In all scenarios, the DR6 ΛCDM and ΛCDM+N eff cosmological parameters shift by less than 0.5σ relative to the baseline constraints. Some foreground parameters shift more; we estimate their systematic uncertainties associated with modeling choices. From our constraint on the kinematic Sunyaev-Zel'dovich power, we obtain a conservative limit on the duration of reionization of Δz rei < 4.4, assuming a reionization midpoint consistent with optical depth measurements and a minimal low-redshift contribution, with varying assumptions for this component leading to tighter limits. Finally, we analyze realistic non-Gaussian, correlated microwave sky simulations containing Galactic and extragalactic foreground fields, built independently of the DR6 parametric foreground model. Processing these simulations through the DR6 power spectrum and likelihood pipeline, we recover the input cosmological parameters of the underlying cosmic microwave background field, a new demonstration for small-scale CMB analysis. These tests validate the robustness of the ACT DR6 foreground model and cosmological parameter constraints.

CMBR experiments↗
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↗
NASA NTRS1988

Random Process Simulation for stochastic fatigue analysis

A simulation technique is described which directly synthesizes the extrema of a random process and is more efficient than the Gaussian simulation method. Such a technique is particularly useful in stochastic fatigue analysis because the required stress range moment E(R sup m), is a function only of the extrema of the random stress process. The family of autoregressive moving average (ARMA) models is reviewed and an autoregressive model is presented for modeling the extrema of any random process which has a unimodal power spectral density (psd). The proposed autoregressive technique is found to produce rainflow stress range moments which compare favorably with those computed by the Gaussian technique and to average 11.7 times faster than the Gaussian technique. The autoregressive technique is also adapted for processes having bimodal psd's. The adaptation involves using two autoregressive processes to simulate the extrema due to each mode and the superposition of these two extrema sequences. The proposed autoregressive superposition technique is 9 to 13 times faster than the Gaussian technique and produces comparable values for E(R sup m) for bimodal psd's having the frequency of one mode at least 2.5 times that of the other mode.

Larsen, Curtis E.↗
NASA NTRS2008

Five-Year Wilkinson Microwave Anisotropy Probe (WMAP) Observations: Data Processing, Sky Maps, and Basic Results

The Wilkinson Microwave Anisotropy Probe (WMAP) is a Medium-Class Explorer (MIDEX) satellite aimed at elucidating cosmology through full-sky observations of the cosmic microwave background (CMB). The WMAP full-sky maps of the temperature and polarization anisotropy in five frequency bands provide our most accurate view to date of conditions in the early universe. The multi-frequency data facilitate the separation of the CMB signal from foreground emission arising both from our Galaxy and from extragalactic sources. The CMB angular power spectrum derived from these maps exhibits a highly coherent acoustic peak structure which makes it possible to extract a wealth of information about the composition and history of the universe. as well as the processes that seeded the fluctuations. WMAP data have played a key role in establishing ACDM as the new standard model of cosmology (Bennett et al. 2003: Spergel et al. 2003; Hinshaw et al. 2007: Spergel et al. 2007): a flat universe dominated by dark energy, supplemented by dark matter and atoms with density fluctuations seeded by a Gaussian, adiabatic, nearly scale invariant process. The basic properties of this universe are determined by five numbers: the density of matter, the density of atoms. the age of the universe (or equivalently, the Hubble constant today), the amplitude of the initial fluctuations, and their scale dependence. By accurately measuring the first few peaks in the angular power spectrum, WMAP data have enabled the following accomplishments: Showing the dark matter must be non-baryonic and interact only weakly with atoms and radiation. The WMAP measurement of the dark matter density puts important constraints on supersymmetric dark matter models and on the properties of other dark matter candidates. With five years of data and a better determination of our beam response, this measurement has been significantly improved. Precise determination of the density of atoms in the universe. The agreement between the atomic density derived from WMAP and the density inferred from the deuterium abundance is an important test of the standard big bang model. Determination of the acoustic scale at redshift z = 1090. Similarly, the recent measurement of baryon acoustic oscillations (BAO) in the galaxy power spectrum (Eisenstein et al. 2005) has determined the acoustic scale at redshift z approx. 0.35. When combined, these standard rulers accurately measure the geometry of the universe and the properties of the dark energy. These data require a nearly flat universe dominated by dark energy consistent with a cosmological constant. Precise determination of the Hubble Constant, in conjunction with BAO observations. Even when allowing curvature (Omega(sub 0) does not equal 1) and a free dark energy equation of state (w does not equal -1), the acoustic data determine the Hubble constant to within 3%. The measured value is in excellent agreement with independent results from the Hubble Key Project (Freedman et al. 2001), providing yet another important consistency test for the standard model. Significant constraint of the basic properties of the primordial fluctuations. The anti-correlation seen in the temperature/polarization (TE) correlation spectrum on 4deg scales implies that the fluctuations are primarily adiabatic and rule out defect models and isocurvature models as the primary source of fluctuations (Peiris et al. 2003).

Weiland, J.L.↗
DOE OSTI2025

Direct Deoxygenation of Phenol over Fe-Based Bimetallic Surfaces Using On-the-Fly Surrogate Models

We present an accelerated nudged elastic band (NEB) study of phenol direct deoxygenation (DDO) on Fe-based bimetallic surfaces using a recently developed Gaussian process regression (GPR) calculator. Our test calculations demonstrate that the GPR calculator achieves up to 3 times speedup compared to conventional density functional theory calculations while maintaining high accuracy, with energy barrier errors below 0.015 eV. Using GPR-NEB, we systematically examine the DDO mechanism on pure Fe(110) and surfaces modified with Co and Ni in both top and subsurface layers. Our results show that subsurface Co and Ni substitutions preserve favorable thermodynamics and kinetics for both C–O bond cleavage and C–H bond formation, comparable to those on the pure Fe(110) surface. In contrast, top-layer substitutions generally increase the C–O bond cleavage barrier, render the step endothermic, and result in significantly higher reverse reaction rates, making DDO unfavorable on these surfaces. This work demonstrates the effectiveness of GRR-accelerated transition state searches for complex surface reactions and provides insights into rational design of bimetallic catalysts for selective deoxygenation.

Aromatic compounds↗
NASA NTRS1978

Interplanetary propagation of flare-associated energetic particles

The basic propagation process of flare-associated energetic particles in interplanetary space is studied on the basis of a model which combines a Gaussian coronal injection profile and interplanetary particle densities found by a theory of focused diffusion. The model is used to describe 30 electron and proton events which originate from the western hemisphere of the sun. A comparison of calculated and observed density profiles shows that the scattering mean free path is 0.1-0.3 AU for 4-80 MeV protons. The value is two or three times smaller for 0.5-1.1 and 3-12 MeV electrons. Thus the scattering mean free path is only slightly rigidity-dependent, contrary to that predicted by the quasi-linear theory of pitch-angle scattering. The rms width is found to be less than an hour for most proton and electron events. This width, which decreases with velocity, is not rigidity-dependent.

Ma Sung, L. S.↗
NASA NTRS2019

OGLE-2017-BLG-1186: First Application of Asteroseismology and Gaussian Processes to microlensing

We present the analysis of the event OGLE-2017-BLG-1186 from the 2017 Spitzer microlensing campaign. This is a remarkable microlensing event because its source is photometrically bright and variable, which makes it possible to perform an asteroseismic analysis using ground-based data. We find that the source star is an oscillating red giant with average timescale of ∼9 d. The asteroseismic analysis also provides us source properties including the source angular size (∼27 μas) and distance (∼11.5 kpc), which are essential for inferring the properties of the lens. When fitting the light curve, we test the feasibility of Gaussian processes (GPs) in handling the correlated noise caused by the variable source. We find that the parameters from the GP model are generally more loosely constrained than those from the traditional χ(exp 2) minimization method. We note that this event is the first microlensing system for which asteroseismology and GPs have been used to account for the variable source. With both finite-source effect and microlens parallax measured, we find that the lens is likely a ∼0.045 Mʘ brown dwarf at distance ∼9.0 kpc, or a ∼0.073 Mʘ ultracool dwarf at distance ∼9.8 kpc. Combining the estimated lens properties with a Bayesian analysis using a Galactic model, we find a ∼ 35 per cent probability for the lens to be a bulge object and ∼ 65 per cent to be a background disc object.

S.-S. Li↗
NASA NTRS2026

Benchmarking Bayesian Optimization Frameworks and Acquisition Strategies for Materials Discovery and Autonomous Laboratories

Bayesian optimization (BO) can accelerate materials discovery by guiding expensive experiments toward the most promising processing conditions. We systematically compare five BO surrogate and framework combinations (Gaussian processes in Ax, Gaussian processes and Monte-Carlo neural networks in BayBE, random forests in Lolopy, and tree-structured Parzen (TPE) estimators in Hyperopt) on three benchmarks that mimic common materials design tasks (a discrete solid-electrolyte composition space, a hybrid discrete/continuous laminate-composite design problem solved with micromechanics modeling, and the continuous Ishigami analytic function which is a standard optimization benchmark). Each BO surrogate is paired with posterior mean, probability of improvement, and expected improvement acquisition functions and run for 100 trials from randomized initial samples with uniform random search providing a control. Across five random seeds per setting, BayBE’s Gaussian-process surrogate with expected improvement consistently reached ≥95 % of the known optimum in the fewest evaluations, while Lolopy’s random forest matched or exceeded GP performance on purely categorical or mixed spaces at a higher computational cost. Posterior mean alone often stagnated at local optima, underscoring the need for exploration, whereas probability and expected improvement balanced exploration and exploitation leading to better optimization in fewer trials. Execution times ranged from milliseconds for TPE to minutes for neural-network and random-forest surrogates. These results establish baseline expectations for BO in automated materials laboratories and highlight expected improvement with Gaussian processes as a reliable first choice, with random forests offering a strong alternative when categorical variables dominate. The benchmark suite and code are released to facilitate future surrogate, acquisition, and constraint-handling research in data-driven materials optimization.

Bayesian optimization↗
DOE OSTI2025

Machine-learning-informed scattering correlation analysis of sheared colloids

We have carried out theoretical analysis, Monte Carlo simulations and machine-learning analysis to quantify microscopic rearrangements of dilute dispersions of spherical colloidal particles from coherent scattering intensity. Both monodisperse and polydisperse dispersions of colloids were created and underwent a rearrangement consisting of an affine simple shear and non-affine rearrangement using the Monte Carlo method. We calculated the coherent scattering intensity of the dispersions and the correlation function of intensity before and after the rearrangement and generated a large data set of angular correlation functions for varying system parameters, including number density, polydispersity, shear strain and non-affine rearrangement. Singular value decomposition of the data set shows the feasibility of machine-learning inversion from the correlation function for the polydispersity, shear strain and non-affine rearrangement using only three parameters. A Gaussian process regressor is then trained on the data set and can retrieve the affine shear strain, non-affine rearrangement and polydispersity with relative errors of 3%, 1% and 6%, respectively. Altogether, our model provides a framework for quantitative studies of both steady and non-steady microscopic dynamics of colloidal dispersions using coherent scattering methods.

Gaussian process regression↗