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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Statistical interpretation of sterile neutrino oscillation searches at reactors

A considerable experimental effort is currently under way to test the persistent hints for oscillations due to an eV-scale sterile neutrino in the data of various reactor neutrino experiments. The assessment of the statistical significance of these hints is usually based on Wilks’ theorem, whereby the assumption is made that the log-likelihood is χ 2 -distributed. However, it is well known that the preconditions for the validity of Wilks’ theorem are not fulfilled for neutrino oscillation experiments. In this work we derive a simple asymptotic form of the actual distribution of the log-likelihood based on reinterpreting the problem as fitting white Gaussian noise. From this formalism we show that, even in the absence of a sterile neutrino, the expectation value for the maximum likelihood estimate of the mixing angle remains non-zero with attendant large values of the log-likelihood. Our analytical results are then confirmed by numerical simulations of a toy reactor experiment. Finally, we apply this framework to the data of the Neutrino-4 experiment and show that the null hypothesis of no-oscillation is rejected at the 2.6 σ level, compared to 3.2 σ obtained under the assumption that Wilks’ theorem applies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A Bayesian Approach for Estimating Uncertainty in Stochastic Economic Dispatch considering Wind Power Penetration

The increasing penetration of renewable energy resources in power systems, represented as random processes, converts the traditional deterministic economic dispatch problem into a stochastic one. To estimate the uncertainty in this stochastic economic dispatch problem for forecasting purposes, the conventional Monte-Carlo method is prohibitively time-consuming for practical applications. To overcome this problem, here we propose a novel Gaussian-process-emulator-based approach to quantify the uncertainty in the stochastic economic dispatch considering wind power penetration. Facing high-dimensional real-world data representing the correlated uncertainties from wind generation, a manifold-learning-based Isomap algorithm is proposed to efficiently represent the low-dimensional hidden probabilistic structure of the data. In this low-dimensional latent space, with Latin hypercube sampling as the computer experimental design, a Gaussian-process emulator is used, for the first time, to serve as a nonparametric, surrogate model for the original complicated stochastic economic dispatch model. This reduced-order representative allows us to evaluate the economic dispatch solver at sampled values with a negligible computational cost while maintaining a desirable accuracy. Simulation results conducted on the IEEE 118-bus test system reveal the impressive performance of the proposed method.

17 WIND ENERGY↗
DOE OSTI2022

Accelerated Probabilistic Marching Cubes by Deep Learning for Time-Varying Scalar Ensembles

Visualizing the uncertainty of ensemble simulations is challenging due to the large size and multivariate and temporal features of en-semble data sets. One popular approach to studying the uncertainty of ensembles is analyzing the positional uncertainty of the level sets. Probabilistic marching cubes is a technique that performs Monte Carlo sampling of multivariate Gaussian noise distributions for positional uncertainty visualization of level sets. However, the technique suffers from high computational time, making interactive visualization and analysis impossible to achieve. This paper introduces a deep-learning-based approach to learning the level-set uncertainty for two-dimensional ensemble data with a multivariate Gaussian noise assumption. We train the model using the first few time steps from time-varying ensemble data in our workflow. We demonstrate that our trained model accurately infers uncertainty in level sets for new time steps and is up to 170X faster than that of the original probabilistic model with serial computation and 10X faster than that of the original parallel computation.

Han, Mengjiao↗
DOE OSTI2021

Primordial non-Gaussianity from the completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey – I: Catalogue preparation and systematic mitigation

ABSTRACT We investigate the large-scale clustering of the final spectroscopic sample of quasars from the recently completed extended Baryon Oscillation Spectroscopic Survey (eBOSS). The sample contains 343 708 objects in the redshift range 0.8 < z < 2.2 and 72 667 objects with redshifts 2.2 < z < 3.5, covering an effective area of $4699\, {\rm deg}^{2}$. We develop a neural network-based approach to mitigate spurious fluctuations in the density field caused by spatial variations in the quality of the imaging data used to select targets for follow-up spectroscopy. Simulations are used with the same angular and radial distributions as the real data to estimate covariance matrices, perform error analyses, and assess residual systematic uncertainties. We measure the mean density contrast and cross-correlations of the eBOSS quasars against maps of potential sources of imaging systematics to address algorithm effectiveness, finding that the neural network-based approach outperforms standard linear regression. Stellar density is one of the most important sources of spurious fluctuations, and a new template constructed using data from the Gaia spacecraft provides the best match to the observed quasar clustering. The end-product from this work is a new value-added quasar catalogue with the improved weights to correct for non-linear imaging systematic effects, which will be made public. Our quasar catalogue is used to measure the local-type primordial non-Gaussianity in a companion paper.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Fast Characterization of Inducible Regions of Atrial Fibrillation Models With Multi-Fidelity Gaussian Process Classification

Computational models of atrial fibrillation have successfully been used to predict optimal ablation sites. A critical step to assess the effect of an ablation pattern is to pace the model from different, potentially random, locations to determine whether arrhythmias can be induced in the atria. In this work, we propose to use multi-fidelity Gaussian process classification on Riemannian manifolds to efficiently determine the regions in the atria where arrhythmias are inducible. We build a probabilistic classifier that operates directly on the atrial surface. We take advantage of lower resolution models to explore the atrial surface and combine seamlessly with high-resolution models to identify regions of inducibility. We test our methodology in 9 different cases, with different levels of fibrosis and ablation treatments, totalling 1,800 high resolution and 900 low resolution simulations of atrial fibrillation. When trained with 40 samples, our multi-fidelity classifier that combines low and high resolution models, shows a balanced accuracy that is, on average, 5.7% higher than a nearest neighbor classifier. We hope that this new technique will allow faster and more precise clinical applications of computational models for atrial fibrillation. All data and code accompanying this manuscript will be made publicly available at: https://github.com/fsahli/AtrialMFclass.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present a general Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. We demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide (SiC) polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately captured. The resulting model exhibits close agreement with both ab initio calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Vectorization techniques for probability distribution functions using VecCore

Probability distribution functions (PDFs) are very used in modeling random processes and physics simulations. Improving the performance of algorithms that generate many random numbers under complex PDFs is often a very challenging task when methods as direct functions are not available. In this work we present general strategies on how to vectorize some PDFs using VecCore library. We show the results for the Exponential, Gaussian, discrete Poisson and Gamma probability distributions.

Chaparro Amaro, Oscar R.↗
DOE OSTI2024

Generalized Bayesian MARS: Tools for Stochastic Computer Model Emulation

The multivariate adaptive regression spline (MARS) approach of Friedman and its Bayesian counterpart are effective approaches for the emulation of computer models. The traditional assumption of Gaussian errors limits the usefulness of MARS, and many popular alternatives, when dealing with stochastic computer models. Here, we propose a generalized Bayesian MARS (GBMARS) framework which admits the broad class of generalized hyperbolic distributions as the induced likelihood function. This allows us to develop tools for the emulation of stochastic simulators which are parsimonious, scalable, and interpretable and require minimal tuning, while providing powerful predictive and uncertainty quantification capabilities. GBMARS is capable of robust regression with t distributions, quantile regression with asymmetric Laplace distributions, and a general form of “Normal-Wald” regression in which the shape of the error distribution and the structure of the mean function are learned simultaneously. We demonstrate the effectiveness of GBMARS on various stochastic computer models, and we show that it compares favorably to several popular alternatives.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Inferring Water Content from Neutron Die-away Curves for Planetary Science Applications

Signatures of liquid water on planetary bodies may provide evidence for past, present, or future life elsewhere in the solar system. Multiple current and upcoming planetary science missions are prioritizing the search for water, using innovative technologies and creative algorithms. For this project, we explore the capabilities of an instrument similar to the Dragonfly spacecraft to map water content on the surface of Titan, the largest moon of Saturn. We simulate Dragonfly’s neutron observations for a variety of soil compositions and develop multiple techniques to extract water content from the resultant neutron data. Additionally, we supplement neutron observations with gamma spectroscopy in an attempt to further refine water content estimates. This work is part of a larger study to employ Gaussian process regression to estimate a map of water content along the surface of Titan. Using the estimated map, an algorithm based on prediction difference mapping is employed to optimally move multiple Dragonfly detectors around the surface of Titan, fully autonomously.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

MAGIC: M arching Cubes Isosurface Uncertainty Visualization for G auss i an Uncertain Data With Spatial C orrelation

Here, in this paper, we study the propagation of data uncertainty through the marching cubes algorithm for isosurface visualization for correlated uncertain data. Consideration of correlation has been shown paramount for avoiding errors in uncertainty quantification and visualization in multiple prior studies. Although the problem of isosurface uncertainty with spatial data correlation has been previously addressed, there are two major limitations to prior treatments. First, there are no analytical formulations for uncertainty quantification of isosurfaces when the data uncertainty is characterized by a Gaussian distribution with spatial correlation. Second, as a consequence of the lack of analytical formulations,existing techniques resort to a Monte Carlo sampling approach, which is expensive and difficult to integrate into visualization tools. To address these limitations, we present a closed-form framework to efficiently derive uncertainty in marching cubes level-sets for Gaussian uncertain data with spatial correlation (MAGIC). To derive closed-form solutions, we leverage the Hinkley's derivation on the ratio of Gaussian distributions. With our analytical framework, we achieve a significant speed-up and enhanced accuracy of uncertainty quantification over classical Monte Carlo methods. We further accelerate our analytical solutions using many-core processors to achieve speed-ups up to 585× and integrability with production visualization tools for broader impact. We demonstrate the effectiveness of our correlation-aware uncertainty framework through experiments on meteorology, urban flow, and astrophysics simulation datasets.

Gaussian↗
DOE OSTI2025

Analytical and EZmock covariance validation for the DESI 2024 results

The estimation of uncertainties in cosmological parameters is an important challenge in Large-Scale-Structure (LSS) analyses. For standard analyses such as Baryon Acoustic Oscillations (BAO) and Full-Shape two approaches are usually considered. First: analytical estimates of the covariance matrix use Gaussian approximations and (nonlinear) clustering measurements to estimate the matrix, which allows a relatively fast and computationally cheap way to generate matrices that adapt to an arbitrary clustering measurement. On the other hand, sample covariances are an empirical estimate of the matrix based on an ensemble of clustering measurements from fast and approximate simulations. While more computationally expensive due to the large amount of simulations and volume required, these allow us to take into account systematics that are impossible to model analytically. In this work we compare these two approaches in order to enable DESI's key analyses. We find that the configuration space analytical estimate performs satisfactorily in BAO analyses and its flexibility in terms of input clustering makes it the fiducial choice for DESI's 2024 BAO analysis. On the contrary, the analytical computation of the covariance matrix in Fourier space does not reproduce the expected measurements in terms of Full-Shape analyses, which motivates the use of a corrected mock covariance for DESI's 2024 Full Shape analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Field-Dependent Ionic Conductivities from Generalized Fluctuation-Dissipation Relations

We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing ionic strength with implicit solvent conditions and molten salts. These calculations are aided by a novel nonequilibrium statistical reweighting scheme that allows for the conductivity to be computed as a continuous function of the applied field. In strong electrolytes, we find the fluctuations of the ionic current are Gaussian, and subsequently, the conductivity is constant with applied field. In weaker electrolytes and molten salts, we find the fluctuations of the ionic current are strongly non-Gaussian, and the conductivity increases with applied field. Furthermore, this nonlinear behavior, known phenomenologically for dilute electrolytes as the Onsager-Wien effect, is general and results from the suppression of ionic correlations at large applied fields, as we elucidate through both dynamic and static correlations within nonequilibrium steady states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2025

Data-Efficient Strategies for Probabilistic Voltage Envelopes under Network Contingencies

This work presents an efficient data-driven method to construct probabilistic voltage envelopes (PVE) using power flow learning in grids with network contingencies. First, a network-aware Gaussian process (GP) termed Vertex-Degree Kernel (VDK-GP), developed in prior work, is used to estimate voltage–power functions for a few network configurations. The paper introduces a novel multi-task vertex degree kernel (MT-VDK) that amalgamates the learned VDK-GPs to determine power flows for unseen networks, with a significant reduction in the computational complexity and hyperparameter requirements compared to alternate approaches. Simulations on the IEEE 30-Bus network demonstrate the retention and transfer of power flow knowledge in both N-1 and N-2 contingency scenarios. The MT-VDK-GP approach achieves over 50 % reduction in mean prediction error for novel N-1 contingency network configurations in low training data regimes (50–250 samples) over VDK-GP. Additionally, MT-VDK-GP outperforms a hyper-parameter based transfer learning approach in over 75 % of N-2 contingency network structures, even without historical N-2 outage data. Furthermore, the proposed method demonstrates the ability to achieve PVEs using sixteen times fewer power flow solutions compared to Monte-Carlo sampling-based methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Marginal unbiased score expansion and application to CMB lensing

Here, we present the marginal unbiased score expansion (MUSE) method, an algorithm for generic high-dimensional hierarchical Bayesian inference. MUSE performs approximate marginalization over arbitrary non-Gaussian latent parameter spaces, yielding Gaussianized asymptotically unbiased and near-optimal constraints on global parameters of interest. It is computationally much cheaper than exact alternatives like Hamiltonian Monte Carlo (HMC), excelling on funnel problems which challenge HMC, and does not require any problem-specific user supervision like other approximate methods such as variational inference or many simulation-based inference methods. MUSE makes possible the first joint Bayesian estimation of the delensed Cosmic Microwave Background (CMB) power spectrum and gravitational lensing potential power spectrum, demonstrated here on a simulated data set as large as the upcoming South Pole Telescope 3G 1500 deg 2 survey, corresponding to a latent dimensionality of ~6 million and of order 100 global bandpower parameters. On a subset of the problem where an exact but more expensive HMC solution is feasible, we verify that MUSE yields nearly optimal results. We also demonstrate that existing spectrum-based forecasting tools which ignore pixel-masking underestimate predicted error bars by only ~10%. This method is a promising path forward for fast lensing and delensing analyses which will be necessary for future CMB experiments such as SPT-3G, Simons Observatory, or CMB-S4, and can complement or supersede existing HMC approaches. The success of MUSE on this challenging problem strengthens its case as a generic procedure for a broad class of high-dimensional inference problems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Transverse mode analysis for free-space laser beams using Bayesian analysis

Reliable and rapid assessment of the transverse mode quality of a free-space laser beam has a wide range of applications in laser development, research, and utilization. It has become even more important with recent advances in developing orbital angular momentum photon beams across a broad spectral region. In this work, a general modal analysis method for a free-space multimode laser beam has been developed based on Bayesian analysis. After transforming mode decomposition into a linear system problem, a Gaussian probabilistic model is used to find a closed-form solution. The method is found to be robust with the presence of Gaussian noise. Prior knowledge about the mode content can be incorporated into the method to improve the solution for situations when coherent disturbances or contamination are present in the laser beam. This method can be used to analyze the mode content for laser beams in different bases, such as Hermite–Gaussian (HG) modes and Laguerre–Gaussian (LG) modes. Three applications of this method are presented: a detailed modal analysis of the beam image from the incoherent intensity addition of HG modes and two examples of mode decomposition using the complex wavefront from the coherent superposition of HG and LG modes. The feasibility of this method is demonstrated using various simulation results. Based on digital images of a laser beam recorded without complex wavelength-limiting optics, in principle, this method can be used in a wide wavelength range from infrared to ultraviolet, and possibly x ray.

Liu, Peifan (ORCID:0000000273816153)↗
DOE OSTI2021

A Data-Driven Global Sensitivity Analysis Framework for Three-Phase Distribution System with PVs

Global sensitivity analysis (GSA) of distribution systems with respect to stochastic PV and load variations plays an important role in designing optimal voltage control schemes. This paper proposes a data-driven framework for GSA of distribution systems. In particular, two representative surrogate modeling-based approaches are developed, including the traditional Gaussian process-based and the analysis of variance (ANOVA) kernel ones. The key idea is to develop a surrogate model that captures the hidden global relationship between voltage and real and reactive power injections from the historical data. With the surrogate model, the Sobol indices can be conveniently calculated through either the sampling-based method or the analytical method to assess the global sensitivity of voltage to variations of PV and load power injections. The sampling-based method approximates the Sobol indices using Monte Carlo simulations while the analytical method calculates them by resorting to the ANOVA expansion framework. Comparison results with other model-based GSA methods on the unbalanced three-phase IEEE 37-bus and 123-bus distribution systems show that the proposed framework can achieve much higher computational efficiency with negligible loss of accuracy. The results on a real 240-node distribution system using actual smart meter data further validate the feasibility and scalability of the proposed framework.

14 SOLAR ENERGY↗
DOE OSTI2024

CMB-PAInT: An inpainting tool for the cosmic microwave background

Abstract The presence of astrophysical emissions in microwave observations forces us to perform component separation to extract the Cosmic Microwave Background (CMB) signal. However, even in the most optimistic cases, there are still strongly contaminated regions, such as the Galactic plane or those with emission from extragalactic point sources, which require the use of a mask. Since many CMB analyses, especially the ones working in harmonic space, need the whole sky map, it is crucial to develop a reliable inpainting algorithm that replaces the values of the excluded pixels by others statistically compatible with the rest of the sky. This is especially important when working withQandUsky maps in order to obtainE- andB-mode maps which are free fromE-to-Bleakage. In this work we study a method based on Gaussian Constrained Realizations (GCR), that can deal with both intensity and polarization. Several tests have been performed to asses the validation of the method, including the study of the one-dimensional probability distribution function (1-PDF),E- andB-mode map reconstruction, and power spectra estimation. We have considered two scenarios for the input simulation: one case with only CMB signal and a second one including also Planck PR4 semi-realistic noise. Even if we are limited to low resolution maps, N side = 64 ifT,QandUare considered, we believe that this is a useful approach to be applied to future missions such as LiteBIRD, where the target are the largest scales.

Astronomy & Astrophysics↗