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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Radiation Source Localization Using Surrogate Models Constructed from 3-D Monte Carlo Transport Physics Simulations

Recent research has focused on the development of surrogate models for radiation source localization in a simulated urban domain. We employ the Monte Carlo N-Particle (MCNP) code to provide high- delity simulations of radiation transport within an urban domain. The model is constructed to employ a source location (x, y, z) as input and return the estimated count rate for a set of speci ed detector locations. Because MCNP simulations are computationally expensive, we develop e cient and accurate surrogate models of the detector responses. We construct surrogate models using Gaussian processes (GP) and neural networks (NN) that we train and verify using the MCNP simulations. The trained surrogate models provide an e cient framework for Bayesian inference and experimental design. We employ Delayed Rejection Adaptive Metropolis (DRAM), a Markov Chain Monte Carlo (MCMC) algorithm, to infer the location and intensity of an unknown source. The DRAM results yield a posterior probability distribution for the source's location conditioned on the observed detector count rates. The posterior distribution exhibits regions of high and low probability within the simulated environment identifying potential source locations. In this manner, we can quantify the source location to within at least one of these regions of high probability in the considered cases. Employing these methods, we are able to reduce the space of potential source locations by at least 60%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

A Bayesian Approach for Quantifying Data Scarcity when Modeling Human Behavior via Inverse Reinforcement Learning

Computational models that formalize complex human behaviors enable study and understanding of such behaviors. However, collecting behavior data required to estimate the parameters of such models is often tedious and resource intensive. Thus, estimating dataset size as part of data collection planning (also known as Sample Size Determination) is important to reduce the time and effort of behavior data collection while maintaining an accurate estimate of model parameters. In this paper, we present a sample size determination method based on Uncertainty Quantification (UQ) for a specific Inverse Reinforcement Learning (IRL) model of human behavior, in two cases: 1) pre-hoc experiment design—conducted in the planning stage before any data is collected, to guide the estimation of how many samples to collect; and 2) post-hoc dataset analysis—performed after data is collected, to decide if the existing dataset has sufficient samples and whether more data is needed. Here, we validate our approach in experiments with a realistic model of behaviors of people with Multiple Sclerosis (MS) and illustrate how to pick a reasonable sample size target. Our work enables model designers to perform a deeper, principled investigation of effects of dataset size on IRL.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

NONPARAMETRIC EMPIRICAL BAYES ESTIMATION THROUGH DECONVOLUTION IN PROBABILISTIC RISK ANALYSIS

The advent of Markov Chain Monte Carlo (MCMC) simulations and availability of open source software made full hierarchical Bayesian analysis tractable and a popular choice in parameter estimation for Probabilistic Risk Assessment (PRA). However, despite its theoretical attractiveness, the hierarchical Bayesian analysis is not without its problems. Two of the most prominent practical difficulties in applying hierarchical Bayes analysis in practice to analyze source-to-source variability, for example, is its sensitivity to the selection of the first-stage prior and dependence of the rate of convergence on the selection of the first-stage prior. The first-stage prior in hierarchical Bayesian analysis is usually assumed having a parametric form, often conjugate to the likelihood function (aleatory model). To facilitate convergence for hierarchical Bayes models, the first-stage prior is frequently set through empirical Bayes estimate, which can use available historical data to find the parameters of the first-stage prior. The paper discusses a new nonparametric empirical Bayes estimation and compare it to several well-known parametric estimates such as method of moments and maximum likelihood. The new nonparametric technique exploits the prior predictive distribution as integral equation and proceeds to solve it with respect to prior assuming the sampling data distribution and aleatory model are available. The discussion covers topics such as selection of aleatory model for future data, selection of regularization parameter, and density estimation for historical data. For comparison, the paper is using contrived as well as real-world data from utilities. Utilities data represent failure data with Poisson distribution used for aleatory model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dynamic Bayesian Networks for Fault Prognosis

A dynamic Bayesian Network (DBN)-based fault prognosis framework is proposed in this study to predict the future fault probabilities of gradual faults. The proposed framework utilizes the trend in prediction error generated from data driven forecasting models to estimate the future fault beliefs. The accuracy and scalability of the proposed method is evaluated using the data from a Modelica-based virtual testbed. Overall, the developed framework demonstrates good potential in estimating future fault probabilities of gradual faults.

Pradhan, Ojas↗
DOE OSTI2023

Hybrid Data‐Driven Discovery of High‐Performance Silver Selenide‐Based Thermoelectric Composites

Optimizing material compositions often enhances thermoelectric performances. However, the large selection of possible base elements and dopants results in a vast composition design space that is too large to systematically search using solely domain knowledge. To address this challenge, a hybrid data-driven strategy that integrates Bayesian optimization (BO) and Gaussian process regression (GPR) is proposed to optimize the composition of five elements (Ag, Se, S, Cu, and Te) in AgSe-based thermoelectric materials. Data is collected from the literature to provide prior knowledge for the initial GPR model, which is updated by actively collected experimental data during the iteration between BO and experiments. Within seven iterations, the optimized AgSe-based materials prepared using a simple high-throughput ink mixing and blade coating method deliver a high power factor of 2100 µW m −1 K −2 , which is a 75% improvement from the baseline composite (nominal composition of Ag 2 Se 1 ). In conclusion, the success of this study provides opportunities to generalize the demonstrated active machine learning technique to accelerate the development and optimization of a wide range of material systems with reduced experimental trials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Kβ X-ray Emission Spectra Analysis Using Bayesian Optimization

The Kβ X-ray emission spectrum of 3 d transition metals is rich with electronic and structural information due to strong exchange interactions with the valence shell of the metal, and has become crucial for understanding their spin and oxidation states. The spectrum is commonly treated using crystal-field multiplet theory, a semi-empirical theory that uses tunable parameters to control the strength of the effects present in X-ray emission spectroscopy (XES). However, determining the experimental values of these parameters remains a challenge. We present a methodology that applies Bayesian optimization to crystal-field multiplet theory to determine parameter values. The algorithm is tested on the X-ray emission spectra of a collection of Mn, Co, and Ni oxides. We are able to find optimal values for the four most impactful parameters: Slater−Condon reduction factors F dd , F pd , and G pd , and crystal field splitting 10 Dq . The algorithm produces significantly improved accuracy compared to current analysis methods, and probes interparameter dependencies by modeling the error landscape. This advancement enhances XES analysis by offering an approach of obtaining quantitative electronic structural information on 3 d transition metal valence shells, facilitating applications across various scientific fields.

Bayesian optimization↗
DOE OSTI2026

Seismic Event Characterization Using Full Moment Tensors on the Hypersphere

Moment tensor solutions provide insights into the deformation that has occurred in the source region of a seismic event and are therefore of great value in identifying different types of seismic sources, such as when monitoring for underground nuclear tests. Despite this utility, inversion of waveforms recorded by seismometers for their full seismic moment tensor is not yet routine, and development of robust methods to classify events based on this information is in its infancy. Here, we assemble an inventory of 1405 full moment tensor solutions that include explosive, earthquake, and collapse events, and investigate the use of anisotropic probability distribution functions on the 5D hypersphere to discriminate between these sources. Using a Bayesian classifier, we obtain optimal success rates of 98.4% across all events and demonstrate that modification of the prior probabilities provides a natural way to alter the balance between not missing desirable events (such as explosions) versus misclassifying large numbers of undesired events (such as earthquakes). The approach is specifically designed to progress from traditional, bipolar event screening metrics to more generalized event identification across multiple types of seismic sources. Despite current databases containing insufficient numbers of events to definitively demonstrate at present, we also find intriguing evidence of subgroupings within individual source populations on the hypersphere, for example, between chemical and nuclear explosions, raising the potential possibility of discriminating between these event types in the future.

Geosciences↗
DOE OSTI2016

THE DISTANCE TO M51

Great investments of observing time have been dedicated to the study of nearby spiral galaxies with diverse goals ranging from understanding the star formation process to characterizing their dark matter distributions. Accurate distances are fundamental to interpreting observations of these galaxies, yet many of the best studied nearby galaxies have distances based on methods with relatively large uncertainties. We have started a program to derive accurate distances to these galaxies. Here we measure the distance to M51—the Whirlpool galaxy—from newly obtained Hubble Space Telescope optical imaging using the tip of the red giant branch method. We measure the distance modulus to be 8.58 ± 0.10 Mpc (statistical), corresponding to a distance modulus of 29.67 ± 0.02 mag. Our distance is an improvement over previous results as we use a well-calibrated, stable distance indicator, precision photometry in a optimally selected field of view, and a Bayesian Maximum Likelihood technique that reduces measurement uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

$\mathrm{SageNet}$: Fast Neural Network Emulation of the Stiff-amplified Gravitational Waves from Inflation

Accurate modeling of the inflationary gravitational waves (GWs) requires time-consuming, iterative numerical integrations of differential equations to take into account their backreaction on the expansion history. To improve computational efficiency while preserving accuracy, we present the Stiff-amplified Gravitational-wave Emulator Network (SageNet), a deep learning framework designed to replace conventional numerical solvers (code available at https://github.com/YifangLuo/SageNet). SageNet employs a long short-term memory architecture to emulate the present-day energy density spectrum of the inflationary GWs with possible stiff amplification, Ω GW (f). Trained on a data set of 25,689 numerically generated solutions, SageNet allows accurate reconstructions of Ω GW (f) and generalizes well to a wide range of cosmological parameters; 90.9% of the test emulations with randomly distributed parameters exhibit errors of under 4%. In addition, SageNet demonstrates its ability to learn and reproduce the artificial, adaptive sampling patterns in numerical calculations, which implement denser sampling of frequencies around changes in spectral indices in Ω GW (f). The dual capability of learning both physical and artificial features of the numerical GW spectra establishes SageNet as a robust alternative to exact numerical methods. Finally, our benchmark tests show that SageNet reduces the computation time from tens of seconds to milliseconds, achieving a speedup of ∼10 4 times over standard CPU-based numerical solvers with the potential for further acceleration on GPU hardware. These capabilities make SageNet a powerful tool for accelerating Bayesian inference procedures for extended cosmological models. In a broad sense, the SageNet framework offers a fast, accurate, and generalizable solution to modeling cosmological observables whose theoretical predictions demand costly differential equation solvers.

Astronomy data modeling↗
DOE OSTI2019

Scalable and efficient learning from crowds with Gaussian processes

Over the last few years, multiply-annotated data has become a very popular source of information. Online platforms such as Amazon Mechanical Turk have revolutionized the labelling process needed for any classification task, sharing the effort between a number of annotators (instead of the classical single expert). This crowdsourcing approach has introduced new challenging problems, such as handling disagreements on the annotated samples or combining the unknown expertise of the annotators. Probabilistic methods, such as Gaussian Processes (GP), have proven successful to model this new crowdsourcing scenario. However, GPs do not scale up well with the training set size, which makes them prohibitive for medium-to-large datasets (beyond 10K training instances). This constitutes a serious limitation for current real-world applications. In this work, we introduce two scalable and efficient GP-based crowdsourcing methods that allow for processing previously-prohibitive datasets. The first one is an efficient and fast approximation to GP with squared exponential (SE) kernel. The second allows for learning a more flexible kernel at the expense of a heavier training (but still scalable to large datasets). Since the latter is not a GP-SE approximation, it can be also considered as a whole new scalable and efficient crowdsourcing method, useful for any dataset size. Both methods use Fourier features and variational inference, can predict the class of new samples, and estimate the expertise of the involved annotators. A complete experimentation compares them with state-of-the-art probabilistic approaches in synthetic and real crowdsourcing datasets of different sizes. Finally, they stand out as the best performing approach for large scale problems. Moreover, the second method is competitive with the current state-of-the-art for small datasets.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Open World Dempster-Shafer Theory/The Transferable Belief Model with Intervals: A Practitioner's Guide to DST and TBM

Dempster-Shafer theory (DST) is a mathematical framework that allows for uncertainty or ignorance to be quantified and included when making predictions from evidence. This is in contrast to Bayesian theory, which does not allow for any quantification of ignorance. The framework is described in great detail in [7]. DST is particularly useful for problems where the inclusion of additional evidence (for example, data from another sensor) could lead to a different conclusion. Thus, it is a useful data fusion method, especially in applications not suited to maximum likelihood or maximum a posteriori estimations due to limited samples or incomplete prior knowledge.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

THE MEASUREMENT, TREATMENT, AND IMPACT OF SPECTRAL COVARIANCE AND BAYESIAN PRIORS IN INTEGRAL -FIELD SPECTROSCOPY OF EXOPLANETS

The recovery of an exoplanet’s atmospheric parameters from its spectrum requires accurate knowledge of the spectral errors and covariances. Unfortunately, the complex image processing used in high-contrast integral-field spectrograph (IFS) observations generally produces spectral covariances that are poorly understood and often ignored. In this work, we show how to measure the spectral errors and covariances and include them self-consistently in parameter retrievals. By combining model exoplanet spectra with a realistic noise model generated from the Gemini Planet Imager (GPI) early science data, we show that ignoring spectral covariance in high-contrast IFS data can both bias inferred parameters and lead to unreliable confidence regions on those parameters. This problem is made worse by the common practice of scaling the χ {sup 2} per degree of freedom to unity; the input parameters then fall outside the 95% confidence regions in as many as ∼80% of noise realizations. The biases we observe can approach the typical levels of precision achieved in high-contrast spectroscopy. Accounting for realistic priors in fully Bayesian retrievals can also have a significant impact on the inferred parameters. Plausible priors on effective temperature and surface gravity can vary by an order of magnitude across the confidence regions appropriate for objects with weak age constraints; priors for objects with good age constraints are dominated by modeling uncertainties. Our methods are directly applicable to existing high-contrast IFSs including GPI and SPHERE, as well as upcoming instruments like CHARIS and, ultimately, WFIRST-AFTA.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Industrial battery operation and utilization in the presence of electrical load uncertainty using Bayesian decision theory

Behind the meter battery storage is becoming increasing popular in all sectors, though enthusiasm has recently lagged in the industrial sector. Even though there may be many factors contributing to this including lack of innovation, prohibitive costs, and undesirable rate structures, a difficulty arises in accounting for uncertainty of electrical load in industrial facilities while still attempting to utilize battery storage as much as possible all while trying to achieve fiscal profitability. Here this study utilizes Gaussian process regression and Bayesian decision theory to organize load data and quantify electrical load uncertainty to properly and effectively discharge industrial battery storage. The study employs a simulation model to set battery load setpoints for the span of the utility billing period according to the degree of risk aversion. This combination of economic analysis according to utility billing period and utilization of degree of risk aversion to make decisions on the uncertainty of the data has not before been applied to battery storage. The method resulted in an annual average reduction of peak demand by 3.8 % at the lowest amount of savings and lowest risk aversion. The highest risk aversion resulted in an annual average reduction of peak demand of 7.5 %. The maximum reduction of peak load in any month was 13.8 % in the month of December with a relatively high risk aversion. With a the highest amount risk aversion tested, the model reduced demand ten of the twelve months of the year.

25 ENERGY STORAGE↗
DOE OSTI2020

Nonlinear sparse Bayesian learning for physics-based models

This paper addresses the issue of overfitting while calibrating unknown parameters of over-parameterized physics-based models with noisy and incomplete observations. Here, a semi-analytical Bayesian framework of nonlinear sparse Bayesian learning (NSBL) is proposed to identify sparsity among model parameters during Bayesian inversion. NSBL offers significant advantages over machine learning algorithm of sparse Bayesian learning (SBL) for physics-based models, such as 1) the likelihood function or the posterior parameter distribution is not required to be Gaussian, and 2) prior parameter knowledge is incorporated into sparse learning (i.e. not all parameters are treated as questionable). NSBL employs the concept of automatic relevance determination (ARD) to facilitate sparsity among questionable parameters through parameterized prior distributions. The analytical tractability of NSBL is enabled by employing Gaussian ARD priors and by building a Gaussian mixture-model approximation of the posterior parameter distribution that excludes the contribution of ARD priors. Subsequently, type-II maximum likelihood is executed using Newton's method whereby the evidence and its gradient and Hessian information are computed in a semi-analytical fashion. We show numerically and analytically that SBL is a special case of NSBL for linear regression models. Subsequently, a linear regression example involving multimodality in both parameter posterior pdf and model evidence is considered to demonstrate the performance of NSBL in cases where SBL is inapplicable. Next, NSBL is applied to identify sparsity among the damping coefficients of a mass-spring-damper model of a shear building frame. These numerical studies demonstrate the robustness and efficiency of NSBL in alleviating overfitting during Bayesian inversion of nonlinear physics-based models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Multi-objective Bayesian active learning for MeV-ultrafast electron diffraction

Ultrafast electron diffraction using MeV energy beams(MeV-UED) has enabled unprecedented scientific opportunities in the study of ultrafast structural dynamics in a variety of gas, liquid and solid state systems. Broad scientific applications usually pose different requirements for electron probe properties. Due to the complex, nonlinear and correlated nature of accelerator systems, electron beam property optimization is a time-taking process and often relies on extensive hand-tuning by experienced human operators. Algorithm based efficient online tuning strategies are highly desired. Here, we demonstrate multi-objective Bayesian active learning for speeding up online beam tuning at the SLAC MeV-UED facility. The multi-objective Bayesian optimization algorithm was used for efficiently searching the parameter space and mapping out the Pareto Fronts which give the trade-offs between key beam properties. Such scheme enables an unprecedented overview of the global behavior of the experimental system and takes a significantly smaller number of measurements compared with traditional methods such as a grid scan. This methodology can be applied in other experimental scenarios that require simultaneously optimizing multiple objectives by explorations in high dimensional, nonlinear and correlated systems.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics

Process optimization of photovoltaic devices is a time-intensive, trial-and-error endeavor, which lacks full transparency of the underlying physics and relies on user-imposed constraints that may or may not lead to a global optimum. Herein, we demonstrate that embedding physics domain knowledge into a Bayesian network enables an optimization approach for gallium arsenide (GaAs) solar cells that identifies the root cause(s) of underperformance with layer-by-layer resolution and reveals alternative optimal process windows beyond traditional black-box optimization. Our Bayesian network approach links a key GaAs process variable (growth temperature) to material descriptors (bulk and interface properties, e.g., bulk lifetime, doping, and surface recombination) and device performance parameters (e.g., cell efficiency). For this purpose, we combine a Bayesian inference framework with a neural network surrogate device-physics model that is 100× faster than numerical solvers. With the trained surrogate model and only a small number of experimental samples, our approach reduces significantly the time-consuming intervention and characterization required by the experimentalist. As a demonstration of our method, in only five metal organic chemical vapor depositions, we identify a superior growth temperature profile for the window, bulk, and back surface field layer of a GaAs solar cell, without any secondary measurements, and demonstrate a 6.5% relative AM1.5G efficiency improvement above traditional grid search methods.

14 SOLAR ENERGY↗
DOE OSTI2024

Interpreting strain tensor data to characterize and monitor reservoirs for CO2 storage and other applications

Recent advances in instrumentation have made it feasible to measure the transient strain tensor caused by small changes in fluid volume or pressure in the subsurface and this has opened the door to new opportunities for characterization and monitoring. We have deployed strainmeters and then conducted injection well tests in an underlying reservoir at 530m depth. The resulting data indicated that the horizontal strain at shallow strainmeters (30 to 40m depth) was tensile and the vertical strain was compressive. The radial strain was less than the horizontal strain, and the strain rates decreased from 100 nanostrain/day to roughly 10 n/d over a few days. The signal at two strainmeters at shallow depth were consistent, although the magnitude of the horizontal strains were different reflecting the different radial directions from the well. The signal at a deep strainmeter deployed at reservoir depth was much different, with tensile vertical strains and compressive horizontal strains. These data can be interpreted by inverting poroelastic forward models developed using numerical and analytical methods. The average horizontal strain in the caprock resembles the transient pressure in the underlying reservoir and classic type-curve methods from transient well testing can be used for preliminary interpretations of strain data. We have developed closed-form analytical solutions to a pressurized poroelastic inclusion and inhomogeneity in a half-space. This model is fast and can be inverted to estimate reservoir stiffness and geometry. Numerical models developed using finite element methods allow more details of the subsurface to be included in the inversion, but they require much longer run times and this makes inversion cumbersome using standard methods. We have developed an inversion approach that uses a proxy model created using machine learning to do most of the forward calculations. The proxy model is periodically updated and refined using the finite element model to ensure accuracy. This approach significantly reduces the computational requirements and makes it feasible to use Bayesian inversion with large numerical models. We have shown that the strain tensor in the caprock is sensitive to pressure in the reservoir, boundaries in the reservoir, and pressure in the caprock caused by leaks. These results indicate that coupling strain tensor data with inversion has the potential to help evaluate reservoirs during initial characterization, and to monitor them during the CO2 injection and storage process.

Murdoch, Larry↗
DOE OSTI2023

Crustal Scale Travel Time Prediction with the SALSA3D Framework and Machine Learning

The SALSA3D project aims to improve our models used in travel time prediction. The current version uses tomographic modeling for propagation through the Earth’s mantle because of the large number (order of millions) of observations of seismic phases which primarily traverse the Earth’s mantle and the ability to pose the travel time problem as a set of linear equations. However, all seismic rays traverse the crust to reach receivers at the surface and therefore models of propagation through the crust are required. Therefore, the primary motivation for this study is to explore how to increase the scope of the SALSA3D project to phases which travel primarily through the crust. In this report, we evaluate new, machine learning based and physics-based methods to model these travel times for integration into the SALSA3D framework. Our results suggest that using our existing physics-based travel time tomography method is a viable approach for the regional to global scale, but better predictive capabilities can be achieved through a neural network trained on the region of interest for near-regional offsets. We suggest future iterations of SALSA3D should incorporate machine learning tools such as Physics-Informed Neural Networks or Bayesian Neural Networks.

58 GEOSCIENCES↗