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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Inferred UV fluence focal-spot profiles from soft x-ray pinhole-camera measurements on OMEGA

A method was developed with laser-irradiated Au planar foils to characterize the focal spot of UV laser beams on target at full energy from soft x-ray emission. A pinhole camera with a back-thinned charge-coupled–device detector and filtration with thin Be and Al foil filters provides images of the x-ray emission at photon energies <2 keV. This method requires a careful measurement of the relation between the applied UV fluence and the x-ray signal, which can be described by a power-law dependence. The measured exponent γ ~ 2 provides a dynamic range of ~25 for the inferred UV fluence. UV fluence profiles of selected beams were measured for 100-ps and 1-ns laser pulses and were compared to directly measured profiles from an UV equivalent-target-plane diagnostic. The inferred spot size and super-Gaussian order from the x-ray technique agree within several percent with the values measured with the direct UV measurements.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

REV-INR: Regularized Evidential Implicit Neural Representation for Uncertainty-Aware Volume Visualization

Applications of Implicit Neural Representations (INRs) have emerged as a promising deep learning approach for compactly representing large volumetric datasets. These models can act as surrogates for volume data, enabling efficient storage and on-demand reconstruction via model predictions. However, conventional deterministic INRs only provide value predictions without insights into the model’s prediction uncertainty or the impact of inherent noisiness in the data. This limitation can lead to unreliable data interpretation and visualization due to prediction inaccuracies in the reconstructed volume. Identifying erroneous results extracted from model-predicted data may be infeasible, as raw data may be unavailable due to its large size. To address this challenge, we introduce REV-INR, Regularized Evidential Implicit Neural Representation, which learns to predict data values accurately along with the associated coordinate-level data uncertainty and model uncertainty using only a single forward pass of the trained REV-INR during inference. By comprehensively comparing and contrasting REV-INR with existing well-established deep uncertainty estimation methods, we show that REV-INR achieves the best volume reconstruction quality with robust data (aleatoric) and model (epistemic) uncertainty estimates using the fastest inference time. Consequently, we demonstrate that REV-INR facilitates assessment of the reliability and trustworthiness of the extracted isosurfaces and volume visualization results, enabling analyses to be solely driven by model-predicted data.

Saklani, Shanu [Indian Institute of Technology, Ka↗
DOE OSTI2022

Bayesian inference of fiber orientation and polymer properties in short fiber-reinforced polymer composites

Herein we present a Bayesian methodology to infer the elastic modulus of the constituent polymer and the fiber orientation state in a short-fiber reinforced polymer composite (SFRP). The properties are inversely determined using only a few experimental tests. Developing composite manufacturing digital twins for SFRP composite processes, including injection molding and extrusion deposition additive manufacturing (EDAM) requires extensive experimental material characterization. In particular, characterizing the composite mechanical properties is time consuming and therefore, micromechanics models are used to fully identify the elasticity tensor. Hence, the objective of this paper is to infer the fiber orientation and the effective polymer modulus and therefore, identify the elasticity tensor of the composite with minimal experimental tests. To that end, we develop a hierarchical Bayesian model coupled with a micromechanics model to infer the fiber orientation and the polymer elastic modulus simultaneously which we then use to estimate the composite elasticity tensor. We motivate and demonstrate the methodology for the EDAM process but the development is such that it is applicable to other SFRP composites processed via other methods. Our results demonstrate that the approach provides a reliable framework for the inference, with as few as three tensile tests, while accounting for epistemic and aleatory uncertainty. Posterior predictive checks show that the model is able to recreate the experimental data well. The ability of the Bayesian approach to calibrate the material properties and its associated uncertainties, make it a promising tool for enabling a probabilistic predictive framework for composites manufacturing digital twins.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

In many fields, from semiconductors for opto-electronic applications to ionic liquids (ILs) for separations, the glass transition temperature (Tg) of a material is a useful gauge for its potential use in practical settings. As a result, there is a great deal of interest in predicting Tg using molecular simulations. However, the uncertainty and variation in the trend shift method, a common approach in simulations to predict Tg, can be high. This is due to the need for human intervention in defining a fitting range for linear fits of density with temperature assumed for the liquid and glass phases across the simulated cooling. The definition of such fitting ranges then defines the estimate for the Tg as the intersection of linear fits. We eliminate this need for human intervention by leveraging the Shapiro–Wilk normality test and proposing an algorithm to define the fitting ranges and, consequently, Tg. Through this integration, we incorporate into our automated methodology that residuals must be normally distributed around zero for any fit, a requirement that must be met for any regression problem. Consequently, fitting ranges for realizing linear fits for each phase are statistically defined rather than visually inferred, obtaining an estimate for Tg without any human intervention. The method is also capable of finding multiple linear regimes across density vs temperature curves. We compare the predictions of our proposed method across multiple IL and semiconductor molecular dynamics simulation results from the literature and compare other proposed methods for automatically detecting Tg from density–temperature data. We believe that our proposed method would allow for more consistent predictions of Tg. We make this methodology available and open source through GitHub.

Chemistry↗
DOE OSTI2024

Sequential Kalman tuning of the t -preconditioned Crank-Nicolson algorithm: efficient, adaptive and gradient-free inference for Bayesian inverse problems

Ensemble Kalman Inversion (EKI) has been proposed as an efficient method for the approximate solution of Bayesian inverse problems with expensive forward models. However, when applied to the Bayesian inverse problem EKI is only exact in the regime of Gaussian target measures and linear forward models. Here, in this work we propose embedding EKI and Flow Annealed Kalman Inversion, its normalizing flow (NF) preconditioned variant, within a Bayesian annealing scheme as part of an adaptive implementation of the t-preconditioned Crank-Nicolson (tpCN) sampler. The tpCN sampler differs from standard pCN in that its proposal is reversible with respect to the multivariate t-distribution. The more flexible tail behaviour allows for better adaptation to sampling from non-Gaussian targets. Within our Sequential Kalman Tuning (SKT) adaptation scheme, EKI is used to initialize and precondition the tpCN sampler for each annealed target. The subsequent tpCN iterations ensure particles are correctly distributed according to each annealed target, avoiding the accumulation of errors that would otherwise impact EKI. We demonstrate the performance of SKT for tpCN on three challenging numerical benchmarks, showing significant improvements in the rate of convergence compared to adaptation within standard SMC with importance weighted resampling at each temperature level, and compared to similar adaptive implementations of standard pCN. The SKT scheme applied to tpCN offers an efficient, practical solution for solving the Bayesian inverse problem when gradients of the forward model are not available. Code implementing the SKT schemes for tpCN is available at https://github.com/RichardGrumitt/KalmanMC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Deducing neutron star equation of state parameters directly from telescope spectra with uncertainty-aware machine learning

Neutron stars provide a unique laboratory for studying matter at extreme pressures and densities. While there is no direct way to explore their interior structure, X-rays emitted from these stars can indirectly provide clues to the equation of state (EOS) of the superdense nuclear matter through the inference of the star's mass and radius. However, inference of EOS directly from a star's X-ray spectra is extremely challenging and is complicated by systematic uncertainties. The current state of the art is to use simulation-based likelihoods in a piece-wise method which relies on certain theoretical assumptions and simplifications about the uncertainties. It first infers the star's mass and radius to reduce the dimensionality of the problem, and from those quantities infer the EOS. Here we demonstrate a series of enhancements to the state of the art, in terms of realistic uncertainty quantification and a path towards circumventing the need for theoretical assumptions to infer physical properties with machine learning. We also demonstrate novel inference of the EOS directly from the high-dimensional spectra of observed stars, avoiding the intermediate mass-radius step. Our network is conditioned on the sources of uncertainty of each star, allowing for natural and complete propagation of uncertainties to the EOS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Transformations based on continuous piecewise-affine velocity fields

Here, we propose novel finite-dimensional spaces of well-behaved Rn → Rn transformations. The latter are obtained by (fast and highly-accurate) integration of continuous piecewise-affine velocity fields. The proposed method is simple yet highly expressive, effortlessly handles optional constraints (e.g., volume preservation and/or boundary conditions), and supports convenient modeling choices such as smoothing priors and coarse-to-fine analysis. Importantly, the proposed approach, partly due to its rapid likelihood evaluations and partly due to its other properties, facilitates tractable inference over rich transformation spaces, including using Markov-Chain Monte-Carlo methods. Its applications include, but are not limited to: monotonic regression (more generally, optimization over monotonic functions); modeling cumulative distribution functions or histograms; time-warping; image warping; image registration; real-time diffeomorphic image editing; data augmentation for image classifiers. Our GPU-based code is publicly available.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Realistic galaxy image simulation via score-based generative models

ABSTRACT We show that a denoising diffusion probabilistic model (DDPM), a class of score-based generative model, can be used to produce realistic mock images that mimic observations of galaxies. Our method is tested with Dark Energy Spectroscopic Instrument (DESI) grz imaging of galaxies from the Photometry and Rotation curve OBservations from Extragalactic Surveys (PROBES) sample and galaxies selected from the Sloan Digital Sky Survey. Subjectively, the generated galaxies are highly realistic when compared with samples from the real data set. We quantify the similarity by borrowing from the deep generative learning literature, using the ‘Fréchet inception distance’ to test for subjective and morphological similarity. We also introduce the ‘synthetic galaxy distance’ metric to compare the emergent physical properties (such as total magnitude, colour, and half-light radius) of a ground truth parent and synthesized child data set. We argue that the DDPM approach produces sharper and more realistic images than other generative methods such as adversarial networks (with the downside of more costly inference), and could be used to produce large samples of synthetic observations tailored to a specific imaging survey. We demonstrate two potential uses of the DDPM: (1) accurate inpainting of occluded data, such as satellite trails, and (2) domain transfer, where new input images can be processed to mimic the properties of the DDPM training set. Here we ‘DESI-fy’ cartoon images as a proof of concept for domain transfer. Finally, we suggest potential applications for score-based approaches that could motivate further research on this topic within the astronomical community.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

Extended abstract: Managing disjunction for practical temporal reasoning

One of the problems that must be dealt with in either a formal or implemented temporal reasoning system is the ambiguity arising from uncertain information. Lack of precise information about when events happen leads to uncertainty regarding the effects of those events. Incomplete information and nonmonotonic inference lead to situations where there is more than one set of possible inferences, even when there is no temporal uncertainty at all. In an implemented system, this ambiguity is a computational problem as well as a semantic one. In this paper, we discuss some of the sources of this ambiguity, which we will treat as explicit disjunction, in the sense that ambiguous information can be interpreted as defining a set of possible inferences. We describe the application of three techniques for managing disjunction in an implementation of Dean's Time Map Manager. Briefly, the disjunction is either: removed by limiting the expressive power of the system, or approximated by a weaker form of representation that subsumes the disjunction. We use a combination of these methods to implement an expressive and efficient temporal reasoning engine that performs sound inference in accordance with a well-defined formal semantics.

Boddy, Mark↗
DOE OSTI2018

Systems, methods, and software for determining spatially variable distributions of the dielectric properties of a heterogeneous material

Systems, methods, and software for measuring the spatially variable relative dielectric permittivity of materials along a linear or otherwise configured sensor element, and more specifically the spatial variability of soil moisture in one dimension as inferred from the dielectric profile of the soil matrix surrounding a linear sensor element. Various methods provided herein combine advances in the processing of time domain reflectometry data with innovations in physical sensing apparatuses. These advancements enable high temporal (and thus spatial) resolution of electrical reflectance continuously along an insulated waveguide that is permanently emplaced in contact with adjacent soils. The spatially resolved reflectance is directly related to impedance changes along the waveguide that are dominated by electrical permittivity contrast due to variations in soil moisture. Various methods described herein are thus able to monitor soil moisture in profile with high spatial resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sequential Bayesian inference of transition rates in the hidden Markov model for multi-state system degradation

The more easily available system performance data and advances in data analytics have provided us with opportunities to optimize maintenance programs for engineered systems, for example nuclear power plants. One key task in maintenance optimization is to obtain an accurate model for system degradation. Here, in this research, we propose a Bayesian method to address this problem. Noting that systems usually exhibit multiple states and that the actual state of a system usually is not directly observable, in the method we first model the system degradation process and the observation process based on a hidden Markov model. Then we develop a sequential Bayesian inference algorithm based on importance sampling and the forward algorithm to infer the posterior distributions of the transition rates in the hidden Markov model based on available observations. The proposed Bayesian method allows us to take advantage of evidence from multiple sources, and also allows us to perform Bayesian inference sequentially, without the need to use the entire history of observations every time new observations are collected. We demonstrate the proposed method using both synthetic data for a nuclear power plant feedwater pump and realistic data for a nuclear power plant chemistry analytical device.

42 ENGINEERING↗
DOE OSTI2024

Physics-Based Machine Learning Methods for U-235 Forensics Signatures

Signatures of low-intensity U-235 sources have been recently studied by utilizing a variety of machine learning (ML) classifiers using features derived from gamma spectral measurements collected under structured campaigns. Several ML classifiers, such as ensemble of tress and classification trees, revealed misleadingly-optimistic training error due to over-fitting, and furthermore, their performance is not directly relatable to the physical properties due to their data-driven, opaque designs. We present a regression-based ML method that first estimates the inverse distance to the source and then utilizes a threshold to infer its presence, by representing the background as a source located at an infinite distance. For the inverse distance estimation, we study the ensemble of trees and Gaussian process regression methods, and a hyper parameter auto-tuning and selection method that employs five regression estimators. These methods avoid the over-fitting observed in several ML classifiers, while providing the classification error nearly comparable to them based on independent test data. Their error is directly related to estimates of the inverse physical distance to source, and the precision of error determines the seperability property that determines the false alarm and missed detection rates. The property of monotonic decrease of the source strength with increasing detector distance combined with Poisson distribution of measurements is utilized to analytically validate these methods by deriving the generalization equations of underlying regression methods.

Rao, Nageswara↗
DOE OSTI2020

Exploring physics of ferroelectric domain walls via Bayesian analysis of atomically resolved STEM data

The physics of ferroelectric domain walls is explored using the Bayesian inference analysis of atomically resolved STEM data. We demonstrate that domain wall profile shapes are ultimately sensitive to the nature of the order parameter in the material, including the functional form of Ginzburg-Landau-Devonshire expansion, and numerical value of the corresponding parameters. The preexisting materials knowledge naturally folds in the Bayesian framework in the form of prior distributions, with the different order parameters forming competing (or hierarchical) models. Here, we explore the physics of the ferroelectric domain walls in BiFeO 3 using this method, and derive the posterior estimates of relevant parameters. More generally, this inference approach both allows learning materials physics from experimental data with associated uncertainty quantification, and establishing guidelines for instrumental development answering questions on what resolution and information limits are necessary for reliable observation of specific physical mechanisms of interest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A Novel Pruning Method for Convolutional Neural Networks Based off Identifying Critical Filters

Convolutional Neural Networks (CNNs) are one of the most extensively used tools in machine learning, but they are still not well understood and in many cases they are over-parameterized, leading to slow inference and impeding their deployment on low-power devices. In the last few years, many methods for decreasing the number of parameters in a network by pruning its output channels have been suggested, but a very recent work has argued that random pruning of channels performs on-par with state-of-the-art pruning methods. While random and other pruning methods might be effectively used for lowering the number of parameters in a CNN, none of these methods can be used to gain any further understanding of the model that the CNN has built. In this work, we propose a novel method for pruning a network, that at the same time can lead to a better understanding of what the individual filters of the network learn about the data. The method proposed aims to keep only the filters that are "important" for a class. We define a filter as important for a class if its removal has the highest negative impact on the accuracy for that class. We demonstrate that our method is better than random pruning on two networks used on the EMNIST and CIFAR10 datasets. By analyzing the important filters, we find that the important filters in the pruned networks learn features which are more general across classes. We demonstrate the importance and applicability of that observation in two transfer-learning tasks.

Dimovska, Mihaela↗
NASA NTRS1984

Remote sensing of air-sea interactions

A number of preliminary concepts for the measurement or inference of fluxes across the air-sea interface through remote sensing are proposed. All the methods are achievable from aircraft with state-of-the-art technology. Only one is now ready for space implementation. The focus is on cold outbreaks. Sensible (latent) heat flux is inferred from the difference between initial surface air temperature (vapor mixing ratio) and the downwind SST (and corresponding saturation mixing ratio). The downwind growth rate of the PBL as measured by lidar also provides estimates of surface heating and the cross-inversion entrainment velocity. The lidar also provides a measure of the depth of the inversion and its penetration by surface-forced convection; this permits estimates of the surface heat flux. Lidar and radiometric measurements of cloud top height and temperature provide means of deducing the temperature sounding downstream so that heating is computed with the aid of a known sounding upstream.

Atlas, D.↗
DOE OSTI2019

Rigorous Data Fusion for Computationally Expensive Simulations

This manuscript comprises the final report for the 1-year, FY19 LDRD project "Rigorous Data Fusion for Computationally Expensive Simulations," wherein an alternative approach to Bayesian calibration was developed based a new sampling technique called VoroSpokes. Vorospokes is a novel quadrature and sampling framework defined with respect to Voronoi tessellations of bounded domains in $R^d$ developed within this project. In this work, we first establish local quadrature and sampling results on convex polytopes using randomly directed rays, or spokes, to approximate the quantities of interest for a specified target function. A theoretical justification for both procedures is provided along with empirical results demonstrating the unbiased convergence in the resulting estimates/samples. The local quadrature and sampling procedures are then extended to global procedures defined on more general domains by applying the local results to the cells of a Voronoi tessellation covering the domain in consideration. We then demonstrate how the proposed global sampling procedure can be used to define a natural framework for adaptively constructing Voronoi Piecewise Surrogate (VPS) approximations based on local error estimates. Finally, we show that the adaptive VPS procedure can be used to form a surrogate model approximation to a specified, potentially unnormalized, density function, and that the global sampling procedure can be used to efficiently draw independent samples from the surrogate density in parallel. The performance of the resulting VoroSpokes sampling framework is assessed on a collection of Bayesian inference problems and is shown to provide highly accurate posterior predictions which align with the results obtained using traditional methods such as Gibbs sampling and random-walk Markov Chain Monte Carlo (MCMC). Importantly, the proposed framework provides a foundation for performing Bayesian inference tasks which is entirely independent from the theory of Markov chains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A causal data fusion method for the general exposure and outcome

Abstract With the advent of the big data era, the need to combine multiple individual data sets to draw causal effects arises naturally in many medical and biological applications. Especially each data set cannot measure enough confounders to infer the causal effect of an exposure on an outcome. In this article, we extend the method proposed by a previous study to causal data fusion of more than two data sets without external validation and to a more general (continuous or discrete) exposure and outcome. Theoretically, we obtain the condition for identifiability of exposure effects using multiple individual data sources for the continuous or discrete exposure and outcome. The simulation results show that our proposed causal data fusion method has unbiased causal effect estimate and higher precision than traditional regression, meta‐analysis and statistical matching methods. We further apply our method to study the causal effect of BMI on glucose level in individuals with diabetes by combining two data sets. Our method is essential for causal data fusion and provides important insights into the ongoing discourse on the empirical analysis of merging multiple individual data sources.

Li, Hongkai↗
DOE OSTI2022

A unifying Bayesian framework for merging X-ray diffraction data

Novel X-ray methods are transforming the study of the functional dynamics of biomolecules. Key to this revolution is detection of often subtle conformational changes from diffraction data. Diffraction data contain patterns of bright spots known as reflections. To compute the electron density of a molecule, the intensity of each reflection must be estimated, and redundant observations reduced to consensus intensities. Systematic effects, however, lead to the measurement of equivalent reflections on different scales, corrupting observation of changes in electron density. Here, we present a modern Bayesian solution to this problem, which uses deep learning and variational inference to simultaneously rescale and merge reflection observations. We successfully apply this method to monochromatic and polychromatic single-crystal diffraction data, as well as serial femtosecond crystallography data. We find that this approach is applicable to the analysis of many types of diffraction experiments, while accurately and sensitively detecting subtle dynamics and anomalous scattering.

59 BASIC BIOLOGICAL SCIENCES↗