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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 127 records · Page 7

Hierarchical Bayesian Modeling for Cosmology: Can NPE reliably replace MCMC?

Hierarchical neural posterior estimation has its place Hierarchical Bayesian Modeling (HBM) combined with MCMC algorithms has been shown to provide more robust and accurate inference for real-world phenomena in which nature takes a nested form. However, MCMC-based inference can be computationally expensive, and its performance often suffers for complex posterior geometries. These costs are especially pertinent for HBM. Studies have recently demonstrated the potential for a flexible, expressive, and amortized hierarchical neural posterior estimator (HNPE) built on Normalizing Flows. These studies have mostly been performed on simple datasets, or they focus on a single parameter from each level of the hierarchy. A systematic study analyzing how both hierarchical methods compare for more complex and realistic datasets is necessary before applying HNPE for scientific measurements. Here, we re-explore the theory behind HNPE and conduct comparative numerical experiments of HNPE and MCMC-based HBM methods on real and synthetic data, including strong gravitational lensing simulations. In particular, we use a suite of diagnostics to show trade-offs in terms of accuracy, precision, time to train or sample, reproducibility, and the need for expert domain knowledge. Especially for higher dimensional and complex posteriors, HNPE is expected to drastically improve on time for inference, accuracy, and precision with an upfront training time cost.

Hur, Rachel [Chicago U.] (ORCID:000900089890445X)↗

Robust sampling for weak lensing and clustering analyses with the Dark Energy Survey

Recent cosmological analyses rely on the ability to accurately sample from high-dimensional posterior distributions. A variety of algorithms have been applied in the field, but justification of the particular sampler choice and settings is often lacking. Here, we investigate three such samplers to motivate and validate the algorithm and settings used for the Dark Energy Survey (DES) analyses of the first 3 yr (Y3) of data from combined measurements of weak lensing and galaxy clustering. We employ the full DES Year 1 likelihood alongside a much faster approximate likelihood, which enables us to assess the outcomes from each sampler choice and demonstrate the robustness of our full results. We find that the ellipsoidal nested sampling algorithm multinest reports inconsistent estimates of the Bayesian evidence and somewhat narrower parameter credible intervals than the sliced nested sampling implemented in polychord. We compare the findings from multinest and polychord with parameter inference from the Metropolis–Hastings algorithm, finding good agreement. We determine that polychord provides a good balance of speed and robustness for posterior and evidence estimation, and recommend different settings for testing purposes and final chains for analyses with DES Y3 data. Our methodology can readily be reproduced to obtain suitable sampler settings for future surveys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Exploring Data Set Bias and Decision Support with Predictive Uncertainty Through Bayesian Approximations and Convolutional Neural Networks

Individual seismic catalogs can contain multiscale observations from fault level to global scales and associated waveforms from discrete events reflect crustal structure across many different scales and locations. Seismic network aperture, geographic location, and observation distance may not provide informative guidance or intuition on how different catalogs will behave across models trained under different conditions. We rely on uncertainty to provide guardrails for when to trust model decisions, but understanding when our uncertainty is trustworthy is an open challenge. Here, in this work, we explore Bayesian approximation methods for assigning predictive uncertainty in seismic event classification problems. We find that computationally expensive Bayesian approximations do not outperform simple ensemble methods. We also find that when exploiting multiple seismic event catalogs, joint training with data from all the catalogs combined with Bayesian approximations and supervised training for classification can obscure bias and result in less robust uncertainty while also not providing substantial performance benefits compared to training individual models for each catalog.

58 GEOSCIENCES↗

Optimization of Water-Alternating-CO2 Injection Field Operations Using a Machine-Learning-Assisted Workflow

Summary This paper will present a robust workflow to address multiobjective optimization (MOO) of carbon dioxide (CO2)-enhanced oil recovery (EOR)-sequestration projects with a large number of operational control parameters. Farnsworth unit (FWU) field, a mature oil reservoir undergoing CO2 alternating water injection (CO2-WAG) EOR, will be used as a field case to validate the proposed optimization protocol. The expected outcome of this work would be a repository of Pareto-optimal solutions of multiple objective functions, including oil recovery, carbon storage volume, and project economics. FWU’s numerical model is used to demonstrate the proposed optimization workflow. Because using MOO requires computationally intensive procedures, machine-learning-based proxies are introduced to substitute for the high-fidelity model, thus reducing the total computation overhead. The vector machine regression combined with the Gaussian kernel (Gaussian-SVR) is used to construct proxies. An iterative self-adjusting process prepares the training knowledge base to develop robust proxies and minimizes computational time. The proxies’ hyperparameters will be optimally designed using Bayesian optimization to achieve better generalization performance. Trained proxies will be coupled with multiobjective particle swarm Optimization (MOPSO) protocol to construct the Pareto-front solution repository. The outcomes of this workflow will be a repository containing Pareto-optimal solutions of multiple objectives considered in the CO2-WAG project. The proposed optimization workflow will be compared with another established methodology using a multilayer neural network (MLNN) to validate its feasibility in handling MOO with a large number of parameters to control. Optimization parameters used include operational variables that might be used to control the CO2-WAG process, such as the duration of the water/gas injection period, producer bottomhole pressure (BHP) control, and water injection rate of each well included in the numerical model. It is proved that the workflow coupling Gaussian-SVR proxies and the iterative self-adjusting protocol is more computationally efficient. The MOO process is made more rapid by squeezing the size of the required training knowledge base while maintaining the high accuracy of the optimized results. The outcomes of the optimization study show promising results in successfully establishing the solution repository considering multiple objective functions. Results are also verified by validating the Pareto fronts with simulation results using obtained optimized control parameters. The outcome from this work could provide field operators an opportunity to design a CO2-WAG project using as many inputs as possible from the reservoir models. The proposed work introduces a novel concept that couples Gaussian-SVR proxies with a self-adjusting protocol to increase the computational efficiency of the proposed workflow and to guarantee the high accuracy of the obtained optimized results. More importantly, the workflow can optimize a large number of control parameters used in a complex CO2-WAG process, which greatly extends its utility in solving large-scale MOO problems in various projects with similar desired outcomes.

Energy & Fuels↗

High-throughput spin-bath characterization of spin defects in semiconductors

Detailed knowledge of the local environments of spin defects in semiconductors, such as nitrogenvacancy (NV) centers in diamond or divacancies in silicon carbide, is crucial for optimizing control and entanglement protocols in quantum sensing and information applications. However, at present a direct experimental characterization of individual defect environments is not scalable, as conventional spin-bath measurements are time consuming and difficult to automate. Achieving high-throughput characterization requires short experiments to probe the spin bath. However, with fewer and noisier measurements, the inverse problem of recovering spin-bath properties from measured data becomes ill posed, with multiple spin baths having a high likelihood of yielding the same data. In this work, we present a set of computational tools to resolve the ill-posed inverse problem of recovering the atomic positions and hyperfine couplings of random nuclei surrounding spin defects from sparse, noisy experimental coherence data, which can be obtained in hours. Here, we use a trans-dimensional Bayesian approach that incorporates ab initio data to yield full posterior distributions over nuclear spin environments, enabling robust recovery from limited data. We also provide practical tools and guidelines to determine the limits of detectability for hyperfine couplings under specific dynamical decoupling sequences and sampling conditions. In addition, we demonstrate how the tools developed here, in combination with ab initio simulations of spin baths, can guide the design of efficient experimental protocols for application-specific high-throughput screening. To showcase the utility of our approach, we apply it to design fast dynamical decoupling experiments to characterize the spin baths often individual NV centers in diamond. While the primary focus is on accelerating spin-bath characterization of spin defects, this Bayesian approach also lays the foundation for digital-twin studies of spin defects, where a virtual model of the spin-defect system evolves in real time with ongoing experimental measurements. Together, the set of tools we designed and applied paves the way for scalable deployment of spin defects in semiconductors for quantum sensing and information applications.

Bayesian methods↗

Sequential Image Recovery Using Joint Hierarchical Bayesian Learning

Abstract Recovering temporal image sequences (videos) based on indirect, noisy, or incomplete data is an essential yet challenging task. We specifically consider the case where each data set is missing vital information, which prevents the accurate recovery of the individual images. Although some recent (variational) methods have demonstrated high-resolution image recovery based on jointly recovering sequential images, there remain robustness issues due to parameter tuning and restrictions on the type of sequential images. Here, we present a method based on hierarchical Bayesian learning for the joint recovery of sequential images that incorporates prior intra- and inter-image information. Our method restores the missing information in each image by “borrowing” it from the other images. More precisely, we couple sequential images by penalizing their pixel-wise difference. The corresponding penalty terms (one for each pixel and pair of subsequent images) are treated as weakly-informative random variables that favor small pixel-wise differences but allow occasional outliers. As a result, all of the individual reconstructions yield improved accuracy. Our method can be used for various data acquisitions and allows for uncertainty quantification. Some preliminary results indicate its potential use for sequential deblurring and magnetic resonance imaging.

Xiao, Yao↗

Fully Bayesian Analysis With Model Inadequacy Correction For Nuclear Graphite Property Models With Hierarchical Variance Structure

Nuclear-grade graphites are extensively utilized in the core designs of various advanced nuclear reactors. Within the reactor environment, graphite is subjected to prolonged exposure to extreme conditions, including high temperatures, radiation, and potentially molten salt and oxygen. Such exposure can induce several degradation mechanisms in graphite, such as nonuniform volumetric strains caused by irradiation and thermal expansion, leading to stresses that may compromise the performance of graphite components. Assessing component integrity, forecasting component performance over the reactor's lifespan, and developing design standards necessitate robust tools for predicting fracture initiation and propagation in graphite structural components within nuclear reactors. This code enables the Bayesian calibration of properties for nuclear-grade graphites. Using a hierarchical Bayesian approach, multiple experimental data sources are combined to develop Gaussian process models for the properties. Using the Kennedy O'Hagan framework, the uncertainties due inadequacies in the model and the inherent spread in the experimental data are quantified.

Dhulipala, Som Lakshmi NarasimhaLakshmi Narasimha ↗

THE MASS DEPENDENCE BETWEEN PROTOPLANETARY DISKS AND THEIR STELLAR HOSTS

We present a substantial extension of the millimeter (mm) wave continuum photometry catalog for circumstellar dust disks in the Taurus star-forming region, based on a new ''snapshot'' {lambda} = 1.3 mm survey with the Submillimeter Array. Combining these new data with measurements in the literature, we construct a mm-wave luminosity distribution, f(L{sub mm}), for Class II disks that is statistically complete for stellar hosts with spectral types earlier than M8.5 and has a 3{sigma} depth of roughly 3 mJy. The resulting census eliminates a longstanding selection bias against disks with late-type hosts, and thereby demonstrates that there is a strong correlation between L{sub mm} and the host spectral type. By translating the locations of individual stars in the Hertzsprung-Russell diagram into masses and ages, and adopting a simple conversion between L{sub mm} and the disk mass, M{sub d} , we confirm that this correlation corresponds to a statistically robust relationship between the masses of dust disks and the stars that host them. A Bayesian regression technique is used to characterize these relationships in the presence of measurement errors, data censoring, and significant intrinsic scatter: the best-fit results indicate a typical 1.3 mm flux density of {approx}25 mJy for 1 M{sub Sun} hosts and a power-law scaling L{sub mm}{proportional_to}M{sub *}{sup 1.5-2.0}. We suggest that a reasonable treatment of dust temperature in the conversion from L{sub mm} to M{sub d} favors an inherently linear M{sub d} {proportional_to}M{sub *} scaling, with a typical disk-to-star mass ratio of {approx}0.2%-0.6%. The measured rms dispersion around this regression curve is {+-}0.7 dex, suggesting that the combined effects of diverse evolutionary states, dust opacities, and temperatures in these disks imprint a full width at half-maximum range of a factor of {approx}40 on the inferred M{sub d} (or L{sub mm}) at any given host mass. We argue that this relationship between M{sub d} and M{sub *} likely represents the origin of the inferred correlation between giant planet frequency and host star mass in the exoplanet population, and provides some basic support for the core accretion model for planet formation. Moreover, we caution that the effects of incompleteness and selection bias must be considered in comparative studies of disk evolution, and illustrate that fact with statistical comparisons of f(L{sub mm}) between the Taurus catalog presented here and incomplete subsamples in the Ophiuchus, IC 348, and Upper Sco young clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

Advanced Computational Framework for Environmental Management ZEM, Version 1.x

Typically environmental management problems require analysis of large and complex data sets originating from concurrent data streams with different data collection frequencies and pedigree. These big data sets require on-the-fly integration into a series of models with different complexity for various types of model analyses where the data are applied as soft and hard model constraints. This is needed to provide fast iterative model analyses based on the latest available data to guide decision-making. Furthermore, the data and model are associated with uncertainties. The uncertainties are probabilistic (e.g. measurement errors) and non-probabilistic (unknowns, e.g. alternative conceptual models characterizing site conditions). To address all of these issues, we have developed an integrated framework for real-time data and model analyses for environmental decision-making called ZEM. The framework allows for seamless and on-the-fly integration of data and modeling results for robust and scientifically-defensible decision-making applying advanced decision analyses tools such as Bayesian- Information-Gap Decision Theory (BIG-DT). The framework also includes advanced methods for optimization that are capable of dealing with a large number of unknown model parameters, and surrogate (reduced order) modeling capabilities based on support vector regression techniques. The framework is coded in Julia, a state-of-the-art high-performance programing language (http://julialang.org). The ZEM framework is open-source and can be applied to any environmental management site. The framework will be open-source and released under GPL V3 license.

Vesselinov, VelimirV.↗

Proxy-Based Bayesian Inversion Of Poroelastic Simulations To Interpret Strain Tensor Data Measured During Well Testing

The long runtimes of 3D poroelastic numerical simulators makes it impractical to interpret deformation datasets using many inversion schemes. Recent advances in instrumentation have made it possible to measure the strain tensor during well testing, but the lack of robust inversion methods is limiting the ability to interpret these data. We have developed an inversion workflow that reduces the number of computations required to complete a Bayesian inversion using DREAMzs. The workflow trains a KNN model using output from the poroelastic simulator, and then uses the KNN model as a proxy for the simulator during inversion. The workflow also includes a strategy for ensuring the results from the proxy model converge to the results from the simulator, ensuring the accuracy of the final results. An idealized example configured to represent a well test in a deep aquifer is used to verify that the workflow correctly identifies parameters and characterizes noise. Field data measured using strainmeters during an injection test at an oil reservoir in Oklahoma are used to evaluate performance with a real dataset. The workflow identified 265 history matching solutions out of 1240 total simulation runs (21% acceptance ratio), and the results are used to characterize posterior parameter distribution and evaluate the prediction uncertainty. This approach makes it feasible to invert strain data measured during well testing and this has the potential to improve the characterization of aquifers and reservoirs.

Roudini, Soheil↗

An assessment of Earth's climate sensitivity using multiple lines of evidence

In this work, we assess evidence relevant to Earth's equilibrium climate sensitivity per doubling of atmospheric CO 2 , characterized by an effective sensitivity S . This evidence includes feedback process understanding, the historical climate record, and the paleoclimate record. An S value lower than 2 K is difficult to reconcile with any of the three lines of evidence. The amount of cooling during the Last Glacial Maximum provides strong evidence against values of S greater than 4.5 K. Other lines of evidence in combination also show that this is relatively unlikely. We use a Bayesian approach to produce a probability density (PDF) for S given all the evidence, including tests of robustness to difficult-to-quantify uncertainties and different priors. The 66% range is 2.6-3.9 K for our Baseline calculation, and remains within 2.3-4.5 K under the robustness tests; corresponding 5-95% ranges are 2.3-4.7 K, bounded by 2.0-5.7 K (although such high-confidence ranges should be regarded more cautiously). This indicates a stronger constraint on S than reported in past assessments, by lifting the low end of the range. This narrowing occurs because the three lines of evidence agree and are judged to be largely independent, and because of greater confidence in understanding feedback processes and in combining evidence. We identify promising avenues for further narrowing the range in S , in particular using comprehensive models and process understanding to address limitations in the traditional forcing-feedback paradigm for interpreting past changes.

54 ENVIRONMENTAL SCIENCES↗

Field testing and validation of a low-cost MPC for demand flexibility for grid-interactive K-12 schools

K-12 school buildings account for the highest energy consumption within the public sector. Implementing advanced HVAC controls in grid-interactive K-12 schools could bring substantial economic advantages and grid flexibility. Our previous study demonstrated that a low-cost model predictive control (MPC) solution, which coordinates multiple packaged units, can enable demand flexibility without major hardware upgrades. However, a significant gap remains between academic pilots and market-ready scalable solutions. This paper extends the previous single-site pilot to a multi-site demonstration involving three school campuses (95 total units) through a commercial technology transfer process. Addressing the challenge of verifying performance with sparse field data, we present a new statistical approach using Bayesian methods to estimate the MPC’s effect on peak demand. Unlike traditional methods, this approach robustly quantifies uncertainty in non-normal, limited datasets. The results confirm the solution’s replicability, achieving a 21.6–38.9% reduction in HVAC peak demand (10.8–22.1% at the site-level) with > 98% probability across diverse locations. Finally, we document critical barriers to scaling software-as-a-service (SaaS) solutions–such as API instability and diverse legacy systems–and offer practical strategies to accelerate the commercial adoption of grid-interactive efficient buildings.

Ham, Sang Woo↗

Synthesis of observed and simulated rain microphysics to inform a new Bayesian statistical framework for microphysical parameterization in climate models (Final Scientific Report)

This project aimed to investigate a new approach to bulk microphysics schemes. We identified the need to move beyond the fixed structural assumptions and approximation of existing schemes. For example, most schemes assume some functional form for the rain drop size distribution (e.g. a gamma or exponential distribution). Most schemes then evolve some number of statistical moments of that distribution via various processes, such as evaporation, sedimentation, collision-coalescence, and collisional breakup. These microphysical processes, in turn, are typically some fixed functional form derived from either some other (more detailed) model, or using some single-particle rates that are then integrated over the size distribution. While these process rate functions may have some free parameters to adjust, in other cases doing so is impossible (e.g. when the process rates are analytical or piecewise solutions to some target function). Our goal was to build and test a scheme that assumed no size distribution form, and used a series of power laws as the basis for the process rates. Moments of the size distribution would be predicted, but no underlying size distribution would be specified. Any number or choice of size distribution moments could be used, and any number of power laws could be employed to model the process rates. Thus, our approach is flexible, and can seamlessly scale across levels of complexity, as demanded by the data. Bayesian inference then would provide the formalism to estimate the model parameters and structure, allowing for robust uncertainty quantification. We proposed testing this framework in idealized simulations using bin microphysical schemes as a data source. We also proposed using real data to inform our microphysics scheme, and also that we would integrate our scheme into WRF.

58 GEOSCIENCES↗

ZEM: Integrated Framework for Real-Time Data and Model Analyses for Robust Environmental Management Decision Making - 16438

Typically environmental management (EM) problems require analysis of large and complex data sets originating from concurrent data streams with different data collection frequencies and pedigree. These big data sets require on-the-fly analysis, assimilation and integration into a series of models with different complexity for various types of model-based analyses. This is needed to provide fast iterative model analyses based on the latest available data to guide decision-making. Furthermore, the data and model are associated with uncertainties. The uncertainties are probabilistic (e.g. measurement errors) and non-probabilistic (unknowns, e.g. alternative conceptual models characterizing site conditions). To address all of these issues, we have developed an integrated framework for real-time data and model analyses for environmental decision-making called ZEM. The framework allows for seamless and on-the-fly integration of data and modeling results for robust and scientifically-defensible decision-making applying advanced decision analyses tools such as Bayesian-Information-Gap Decision Theory (BIG-DT). The framework also includes advanced methods for optimization that are capable of dealing with a large number of unknown model parameters, and surrogate (reduced order) modeling capabilities based on support vector regression techniques. The framework is predominantly coded in Julia, a state-of-the-art high-performance programing language (http://julialang.org) and incorporates the MADS computational tools (Model Analysis and Decision Support; http://mads.lanl.gov). We demonstrate the application of ZEM for data and model analyses at the LANL Chromium site. The ZEM framework will be released as open-source code and can be applied to any environmental management site. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Calculating Probability Densities with Homotopy and Applications to Particle Filters

In this work, we explore a homotopy sampling procedure and its generalization, loosely based on importance sampling, known as annealed importance sampling. The procedure makes use of a known probability distribution to find, via homotopy, the unknown normalization of a target distribution, as well as samples of the target distribution. We propose a reformulation of the method that leads to a rejection sampling alternative. Estimates of the error as a function of homotopy stages and sample averages are derived for the algorithmic version of the method. These estimates are useful in making computational efficiency decisions on how the calculation should proceed, given a computer architecture. Consideration is given to how the procedure can be adapted to Bayesian stationary and nonstationary estimation problems. The connection between homotopy sampling and thermodynamic integration is made. Emphasis is placed on the non-stationary problems, and in particular, on a sequential estimation technique known as particle filtering. It is shown that a modification of the particle filter framework to include the homotopy process can improve the computational robustness of particle filters.

97 MATHEMATICS AND COMPUTING↗

Spatiotemporal modeling of ecological and sociological predictors of West Nile virus in Suffolk County, NY, mosquitoes

Abstract Suffolk County, New York, is a locus for West Nile virus ( WNV ) infection in the American northeast that includes the majority of Long Island to the east of New York City. The county has a system of light and gravid traps used for mosquito collection and disease monitoring. In order to identify predictors of WNV incidence in mosquitoes and predict future occurrence of WNV , we have developed a spatiotemporal Bayesian model, beginning with over 40 ecological, meteorological, and built‐environment covariates. A mixed‐effects model including spatially and temporally correlated errors was fit to WNV surveillance data from 2008 to 2014 using the R package “R‐INLA,” which allows for Bayesian modeling using the stochastic partial differential equation ( SPDE ) approach. The integrated nested Laplace approximation ( INLA ) SPDE allows for simultaneous fitting of a temporal parameter and a spatial covariance, while incorporating a variety of likelihood functions and running in R statistical software on a home computer. We found that land cover classified as open water and woody wetlands had a negative association with WNV incidence in mosquitoes, and the count of septic systems was associated with an increase in WNV . Mean temperature at two‐week lag was associated with a strong positive impact, while mean precipitation at no lag and one‐week lag was associated with positive and negative impacts on WNV , respectively. Incorporation of spatiotemporal factors resulted in a marked increase in model goodness‐of‐fit. The predictive power of the model was evaluated on 2015 surveillance results, where the best model achieved a sensitivity of 80.9% and a specificity of 77.0%. The spatial covariate was mapped across the county, identifying a gradient of WNV prevalence increasing from east to west. The Bayesian spatiotemporal model improves upon previous approaches, and we recommend the INLA SPDE methodology as an efficient way to develop robust models from surveillance data to develop and enhance monitoring and control programs. Our study confirms previously found associations between weather conditions and WNV and suggests that wetland cover has a mitigating effect on WNV infection in mosquitoes, while high septic system density is associated with an increase in WNV infection.

54 ENVIRONMENTAL SCIENCES↗

Explainable multi-fidelity Bayesian neural network for distribution system state estimation

Distribution System State Estimation (DSSE) is frequently constrained by limited real-time measurements, the uncertainties introduced by distributed energy resources, and the presence of bad data. To address them, this paper proposes an enhanced Multi-Fidelity Bayesian Neural Network (MFBNN) DSSE approach. A low-fidelity layer based on a Deep Neural Network (DNN) is first pre-trained on pseudo-measurement data to learn fundamental state features. Subsequently, a high-fidelity Bayesian Neural Network (BNN) layer leverages limited but high-quality real-time measurements to refine these features, thereby achieving accurate DSSE. Additionally, the deep SHapley Additive exPlanation (SHAP) is developed to quantify the influence of measurement data on DSSE through dual perspectives of global feature importance and local nodal contributions, establishing a hierarchical explainability framework for machine learning-based DSSE. Comparative studies conducted on the IEEE 13-bus system and a real-world 2135-node system from Dominion Energy demonstrate that the proposed method excels in estimation accuracy, even under situations of high noise levels, bad data, and missing data. Further comparisons with Weighted Least Squares (WLS) and other machine learning-based DSSE approaches verify that the proposed framework offers higher accuracy, improved interpretability, and enhanced robustness.

Bad data↗