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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A hierarchical Bayesian model for background variation in radiation source localization

In this paper, we apply a new model to account for varying background radiation in radiological source localization. We present a hierarchical Bayesian model that simultaneously infers background and source location parameters without requiring separate estimation of the background radiation at each detector location. We employ a simplified photon transport model to reduce the computational expense of Bayesian model calibration. Furthermore, we demonstrate the model accuracy by localizing a cesium-137 source in a simulated city block, and we analyze experimental field measurements with varying background. In both cases, the model provides sufficient fidelity that we can locate the source while simultaneously estimating background radiation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

eDNAjoint: An R package for interpreting paired or semi‐paired environmental DNA and traditional survey data in a Bayesian framework

Abstract Environmental DNA (eDNA) sampling is increasingly used in surveys of species distribution as a potentially sensitive and efficient monitoring method. Yet access to modelling tools designed specifically for interpreting this new data type lags behind its ubiquity. While occupancy modelling software has dominated the analytical landscape for eDNA data analysis of single species, this type of model may not always be the most appropriate. The rate of eDNA detection often corresponds to species density, rather than just occupancy, and researchers often have access to observations from non‐genetic sampling methods at the same sites. To provide users access to a modelling framework designed to maximize the use of all available data, we developed an R package, eDNAjoint . The package provides an easy‐to‐use interface for fitting a ‘joint’ model that integrates data from paired or semi‐paired eDNA and traditional surveys in a Bayesian framework. The model can be used to estimate parameters like the probability of a false positive eDNA detection and mean catch rate at a site, and the package allows access to multiple model variations and Bayesian prior customization. Additional functionality can be used for model selection, summarising posteriors and comparing the relative sensitivities of the two survey methods. We demonstrate the use of eDNAjoint by fitting a variation of the model with site‐level covariates that scale the sensitivity of eDNA sampling relative to traditional sampling. The example workflow uses binary eDNA and seine count data for the endangered tidewater goby ( Eucyclogobius newberryi ) from a study by Schmelzle and Kinziger (2016). This use case includes a prior sensitivity analysis and an evaluation of the relationship between detection rates and environmental variables. eDNAjoint has the potential to greatly increase the range of users who will be able to rigorously analyse eDNA and traditional survey data in a Bayesian framework, understand if and how eDNA can improve monitoring practices, and gain confidence in the interpretability of eDNA data.

Keller, Abigail G. [Department of Environment Scie↗
DOE OSTI2023

Neural network ensembles and uncertainty estimation for predictions of inelastic mechanical deformation using a finite element method-neural network approach

The finite element method (FEM) is widely used to simulate a variety of physics phenomena. Approaches that integrate FEM with neural networks (NNs) are typically leveraged as an alternative to conducting expensive FEM simulations in order to reduce the computational cost without significantly sacrificing accuracy. However, these methods can produce biased predictions that deviate from those obtained with FEM, since these hybrid FEM-NN approaches rely on approximations trained using physically relevant quantities. In this work, an uncertainty estimation framework is introduced that leverages ensembles of Bayesian neural networks to produce diverse sets of predictions using a hybrid FEM-NN approach that approximates internal forces on a deforming solid body. The uncertainty estimator developed herein reliably infers upper bounds of bias/variance in the predictions for a wide range of interpolation and extrapolation cases using a three-element FEM-NN model of a bar undergoing plastic deformation. This proposed framework offers a powerful tool for assessing the reliability of physics-based surrogate models by establishing uncertainty estimates for predictions spanning a wide range of possible load cases.

42 ENGINEERING↗
DOE OSTI2024

Sequential Monte Carlo for Cut-Bayesian Posterior Computation

We propose a sequential Monte Carlo (SMC) method to efficiently and accurately compute cut-Bayesian posterior quantities of interest, variations of standard Bayesian approaches constructed primarily to account for model misspecification. We prove finite sample concentration bounds for estimators derived from the proposed method along with a linear tempering extension and apply these results to a realistic setting where a computer model is misspecified. We then illustrate the SMC method for inference in a modular chemical reactor example that includes submodels for reaction kinetics, turbulence, mass transfer, and diffusion. The samples obtained are commensurate with a direct-sampling approach that consists of running multiple Markov chains, with computational efficiency gains using the SMC method. Overall, the SMC method presented yields a novel, rigorous approach to computing with cut-Bayesian posterior distributions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Fast Bayesian blind deconvolution with Huber Super Gaussian priors

We report expectation Maximization (EM) based inference has already proven to be a very powerful tool to solve blind image deconvolution (BID) problems. Unfortunately, three important problems still impede the application of EM in BID: the undesirable saddle points and local minima caused by highly nonconvex priors, the instability around zero of some of the most interesting sparsity promoting priors, and the intrinsic high computational cost of the corresponding BID algorithm. In this paper we first show how Super Gaussian priors can be made numerically tractable around zero by introducing the family of Huber Super Gaussian priors and then present a fast EM based blind deconvolution method formulated in the image space. In the proposed computational approach, image and kernel estimation are performed by using the Alternating Direction Method of Multipliers (ADMM), which allows to exploit the advantages of FFT computation. For highly nonconvex priors, we propose a Smooth ADMM (SADMM) approach to avoid poor BID estimates. In conclusion, extensive experiments demonstrate that the proposed method significantly outperforms state-of-the-art BID methods in terms of quality of the reconstructions and speed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Data Imbalance, Uncertainty Quantification, and Transfer Learning in Data‐Driven Parameterizations: Lessons From the Emulation of Gravity Wave Momentum Transport in WACCM

Abstract Neural networks (NNs) are increasingly used for data‐driven subgrid‐scale parameterizations in weather and climate models. While NNs are powerful tools for learning complex non‐linear relationships from data, there are several challenges in using them for parameterizations. Three of these challenges are (a) data imbalance related to learning rare, often large‐amplitude, samples; (b) uncertainty quantification (UQ) of the predictions to provide an accuracy indicator; and (c) generalization to other climates, for example, those with different radiative forcings. Here, we examine the performance of methods for addressing these challenges using NN‐based emulators of the Whole Atmosphere Community Climate Model (WACCM) physics‐based gravity wave (GW) parameterizations as a test case. WACCM has complex, state‐of‐the‐art parameterizations for orography‐, convection‐, and front‐driven GWs. Convection‐ and orography‐driven GWs have significant data imbalance due to the absence of convection or orography in most grid points. We address data imbalance using resampling and/or weighted loss functions, enabling the successful emulation of parameterizations for all three sources. We demonstrate that three UQ methods (Bayesian NNs, variational auto‐encoders, and dropouts) provide ensemble spreads that correspond to accuracy during testing, offering criteria for identifying when an NN gives inaccurate predictions. Finally, we show that the accuracy of these NNs decreases for a warmer climate (4 × CO 2 ). However, their performance is significantly improved by applying transfer learning, for example, re‐training only one layer using ∼1% new data from the warmer climate. The findings of this study offer insights for developing reliable and generalizable data‐driven parameterizations for various processes, including (but not limited to) GWs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Unsupervised machine learning discovery of structural units and transformation pathways from imaging data

We show that unsupervised machine learning can be used to learn chemical transformation pathways from observational Scanning Transmission Electron Microscopy (STEM) data. To enable this analysis, we assumed the existence of atoms, a discreteness of atomic classes, and the presence of an explicit relationship between the observed STEM contrast and the presence of atomic units. With only these postulates, we developed a machine learning method leveraging a rotationally invariant variational autoencoder (VAE) that can identify the existing molecular fragments observed within a material. The approach encodes the information contained in STEM image sequences using a small number of latent variables, allowing the exploration of chemical transformation pathways by tracing the evolution of atoms in the latent space of the system. The results suggest that atomically resolved STEM data can be used to derive fundamental physical and chemical mechanisms involved, by providing encodings of the observed structures that act as bottom-up equivalents of structural order parameters. The approach also demonstrates the potential of variational (i.e., Bayesian) methods in the physical sciences and will stimulate the development of more sophisticated ways to encode physical constraints in the encoder–decoder architectures and generative physical laws and causal relationships in the latent space of VAEs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Uncertainties in Density and Simulation Parameters for Radiographic Reconstructions Using Machine Learning

We will develop new and improved methods that will enable a fuller and more extensive use of experimental data, such as from radiographic imaging, towards better characterizing and reducing uncertainties in predictive modeling of weapons performance. We will achieve this by leveraging recent developments in the areas of computational imaging, statistical and machine learning, and reduced order modeling. Key new aspects of our approach include (a) a coupling of deep learning based density reconstruction with fast hydrodynamics simulators that will permit the development of certain guarantees on extrapolatability and bounds on certain other hydrodynamics-related para- metric uncertainties and (b) a dual approach towards better characterizing uncertainties in density reconstruction using deep learning based surrogates to accelerate Bayesian reconstructions on the one hand and using variational inference and Bayesian machine learning on the other hand.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2017

Bayesian K-SVD Using Fast Variational Inference

Recent work in signal processing in general and image processing in particular deals with sparse representation related problems. Two such problems are of paramount importance: an overriding need for designing a well-suited overcomplete dictionary containing a redundant set of atoms— i.e., basis signals—and how to find a sparse representation of a given signal with respect to the chosen dictionary. Dictionary learning techniques, among which we find the popular K-singular value decomposition algorithm, tackle these problems by adapting a dictionary to a set of training data. A common drawback of such techniques is the need for parameter-tuning. In order to overcome this limitation, we propose a fullyautomated Bayesian method that considers the uncertainty of the estimates and produces a sparse representation of the data without prior information on the number of non-zeros in each representation vector. We follow a Bayesian approach that uses a three-tiered hierarchical prior to enforce sparsity on the representations and develop an efficient variational inference framework that reduces computational complexity. Furthermore, we describe a greedy approach that speeds up the whole process. Lastly, we present experimental results that show superior performance on two different applications with real images: denoising and inpainting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

SDSS-IV MaNGA: Bayesian analysis of the star formation history of low-mass galaxies in the local Universe

ABSTRACT We measure the star formation histories (SFHs) of a sample of low-mass galaxies with M* < 109 M⊙ from the SDSS-IV MaNGA survey. The large number of IFU spectra for each galaxy are either combined to reach a high signal to noise ratio or used to investigate spatial variations. We use Bayesian inferences based on full spectrum fitting. Our analysis based on Bayesian evidence ratio indicates a strong preference for a model that allows the presence of an old stellar population, and that an improper model for the SFH can significantly underestimate the old population in these galaxies. The addition of near-infrared photometry to the constraining data can further distinguish between different SFH model families and significantly tighten the constraints on the mass fraction in the old population. On average more than half of the stellar mass in present-day low-mass galaxies formed at least 8 Gyr ago, while about 30 per cent within the past 4 Gyr. Satellite galaxies on average have formed their stellar mass earlier than central galaxies. The radial dependence of the SFH is quite weak. Our results suggest that most of the low-mass galaxies have an early episode of active star formation that produces a large fraction of their present stellar mass.

Zhou, Shuang↗
NASA NTRS1997

Bayesian Blocks: A New Method to Analyze Photon Counting Data

A Bayesian analysis of photon-counting data leads to a new time-domain algorithm for detecting localized structures (bursts), revealing pulse shapes, and generally characterizing intensity variations. The raw counting data -- time-tag events (TTE), time-to-spill (TTS) data, or binned counts -- is converted to a maximum likelihood segmentation of the observation into time intervals during which the photon arrival rate is perceptibly constant -- i.e. has a fixed intensity without statistically significant variations. The resulting structures, Bayesian Blocks, can be thought of as bins with arbitrary spacing determined by the data. The method itself sets no lower limit to the time scale on which variability can be detected. We have applied the method to RXTE data on Cyg X-1, yielding information on this source's short-time-scale variability.

Scargle, Jeffrey D.↗
DOE OSTI2022

CAFQA: A Classical Simulation Bootstrap for Variational Quantum Algorithms

Classical computing plays a critical role in the advancement of quantum frontiers in the NISQ era. In this spirit, this work uses classical simulation to bootstrap Variational Quantum Algorithms (VQAs). VQAs rely upon the iterative optimization of a parameterized unitary circuit (ansatz) with respect to an objective function. Since quantum machines are noisy and expensive resources, it is imperative to classically choose the VQA ansatz initial parameters to be as close to optimal as possible to improve VQA accuracy and accelerate their convergence on today’s devices. This work tackles the problem of finding a good ansatz initialization, by proposing CAFQA, a Clifford Ansatz For Quantum Accuracy. The CAFQA ansatz is a hardware-efficient circuit built with only Clifford gates. In this ansatz, the parameters for the tunable gates are chosen by searching efficiently through the Clifford parameter space via classical simulation. The resulting initial states always equal or outperform traditional classical initialization (e.g., Hartree-Fock), and enable high-accuracy VQA estimations. CAFQA is well-suited to classical computation because: a) Clifford-only quantum circuits can be exactly simulated classically in polynomial time, and b) the discrete Clifford space is searched efficiently via Bayesian Optimization. For the Variational Quantum Eigensolver (VQE) task of molecular ground state energy estimation (up to 18 qubits), CAFQA’s Clifford Ansatz achieves a mean accuracy of nearly 99% and recovers as much as 99.99% of the molecular correlation energy that is lost in Hartree-Fock initialization. CAFQA achieves mean accuracy improvements of 6.4x and 56.8x, over the state-of-the-art, on different metrics. Here, the scalability of the approach allows for preliminary ground state energy estimation of the challenging chromium dimer (Cr2) molecule. With CAFQA’s high-accuracy initialization, the convergence of VQAs is shown to accelerate by 2.5x, even for small molecules. Furthermore, preliminary exploration of allowing a limited number of non-Clifford (T) gates in the CAFQA framework, shows that as much as 99.9% of the correlation energy can be recovered at bond lengths for which Clifford-only CAFQA accuracy is relatively limited, while remaining classically simulable.

bayesian optimization↗
DOE OSTI2018

Evolutionary and demographic correlates of Pleistocene coastline changes in the Sicilian wall lizard Podarcis wagleriana

Abstract Aim Emergence of coastal lowlands during Pleistocene ice ages might have provided conditions for glacial expansions (demographic and spatial), rather than contraction, of coastal populations of temperate species. Here, we tested these predictions in the insular endemic Sicilian wall lizard Podarcis wagleriana . Location Sicily and neighbouring islands. Methods We sampled 179 individuals from 45 localities across the whole range of P. wagleriana . We investigated demographic and spatial variations through time using Bayesian coalescent models (Bayesian phylogeographic reconstruction, Extended Bayesian Skyline plots, Isolation‐with‐migration models) based on multilocus DNA sequence data. We used species distribution modelling to reconstruct present and past habitat suitability. Results We found two main lineages distributed in the east and west portions of the current species range and a third lineage restricted to a small area in the north of Sicily. Multiple lines of evidence from palaeogeographic (shorelines), palaeoclimatic (species distribution models), and multilocus genetic data (demographic and spatial Bayesian reconstructions) indicate that these lineages originated in distinct refugia, located in the north‐western and south‐eastern coastal lowlands, during Middle Pleistocene interglacial phases, and came into secondary contact following demographic and spatial expansions during the last glacial phase. Main conclusions This scenario of interglacial contraction and glacial expansion is in sharp contrast with patterns commonly observed in temperate species on the continent but parallels recent findings on other Mediterranean island endemics. Such a reverse expansion–contraction ( EC ) dynamic has been likely associated with glacial increases of climatically suitable coastal lowlands, suggesting this might be a general pattern in Mediterranean island species and also in other coastal regions strongly affected by glacial marine regressions during glacial episodes. This study provides explicit predictions and some methodological recommendations for testing the reverse EC model in other region and taxa.

Senczuk, Gabriele↗
NASA NTRS2015

An Inversion Analysis of Recent Variability in Natural CO2 Fluxes Using GOSAT and In Situ Observations

About one-half of the global CO2 emissions from fossil fuel combustion and deforestation accumulates in the atmosphere, where it contributes to global warming. The rest is taken up by vegetation and the ocean. The precise contribution of the two sinks, and their location and year-to-year variability are, however, not well understood. We use two different approaches, batch Bayesian synthesis inversion and variational data assimilation, to deduce the global spatiotemporal distributions of CO2 fluxes during 2009-2010. One of our objectives is to assess different sources of uncertainties in inferred fluxes, including uncertainties in prior flux estimates and observations, and differences in inversion techniques. For prior constraints, we utilize fluxes and uncertainties from the CASA-GFED model of the terrestrial biosphere and biomass burning driven by satellite observations and interannually varying meteorology. We also use measurement-based ocean flux estimates and two sets of fixed fossil CO2 emissions. Here, our inversions incorporate column CO2 measurements from the GOSAT satellite (ACOS retrieval, filtered and bias-corrected) and in situ observations (individual flask and afternoon-average continuous observations) to estimate fluxes in 108 regions over 8-day intervals for the batch inversion and at 3 x 3.75 weekly for the variational system. Relationships between fluxes and atmospheric concentrations are derived consistently for the two inversion systems using the PCTM atmospheric transport model driven by meteorology from the MERRA reanalysis. We compare the posterior fluxes and uncertainties derived using different data sets and the two inversion approaches, and evaluate the posterior atmospheric concentrations against independent data including aircraft measurements. The optimized fluxes generally resemble those from other studies. For example, the results indicate that the terrestrial biosphere is a net CO2 sink, and a GOSAT-only inversion suggests a shift in the global sink from the tropics south to the north relative to the prior and to an in-situ-only inversion. We also find a smaller terrestrial sink in higher-latitude northern regions in boreal summer of 2010 relative to 2009.

Carbon dioxide↗