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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 181 records · Page 10

Hierarchical Gaussian Random Field Sampling for Multilevel Markov Chain Monte Carlo: Coupling Stochastic Partial Differential Equation and the Karhunen–Loève Decomposition

This work introduces structure preserving hierarchical decompositions for sampling Gaussian random fields (GRFs) within the context of multilevel Bayesian inference in high-dimensional space. Existing scalable hierarchical sampling methods, such as those based on stochastic partial differential equations (SPDEs), often reduce the dimensionality of the sample space at the cost of accuracy of inference. Other approaches, such that those based on Karhunen-Loève (KL) expansions, offer sample space dimensionality reduction but sacrifice GRF representation accuracy and ergodicity of the Markov chain Monte Carlo (MCMC) sampler and are computationally expensive for high-dimensional problems. The proposed method integrates the dimensionality reduction capabilities of KL expansions with the scalability of SPDE-based sampling, thereby providing a robust, unified framework for high-dimensional uncertainty quantification (UQ) that is scalable and accurate, preserves ergodicity, and offers dimensionality reduction of the sample space. The hierarchy in our multilevel algorithm is derived from the geometric multigrid hierarchy. By constructing a hierarchical decomposition that maintains the covariance structure across the levels in the hierarchy, the approach enables efficient coarse-to-fine sampling while ensuring that all samples are drawn from the desired distribution. The effectiveness of the proposed method is demonstrated on a benchmark subsurface flow problem, demonstrating its effectiveness in improving computational efficiency and statistical accuracy. Furthermore, our proposed technique is more efficient and accurate and displays better convergence properties than existing methods for high-dimensional Bayesian inference problems.

Gaussian random fields↗

wuhrlab/TMTProC

The TMTProC module is the group of Matlab scripts associated with our paper "TMTPro Complementary Ion Quantification Increases Plexing and Sensitivity for Accurate Multiplexed Proteomics at the MS2 Level".

Johnson, Alex↗

Coordinated Ramping Product and Regulation Reserve Procurements in CAISO and MISO using Multi-Scale Probabilistic Solar Power Forecasts (Pro2R)

How can probabilistic solar forecasts lower costs and improve reliability for independent system operator (ISO) markets? We tackle this question in three steps. First, we enhance an existing solar forecasting system to provide well-calibrated hours-ahead probabilistic forecasts. We then relate the degree of uncertainty in those forecasts to error distributions for net load ramps for the California ISO (CAISO) using statistical and machine learning methods. Projected net load errors conditioned on solar uncertainty are translated into flexible ramp requirements that therefore reflect real-time meteorological and solar conditions, improving on typical ISO procedures. Finally, a multi-period look-ahead production cost model quantifies how conditional ramp requirements can a) decrease operating costs by lowering requirements compared to often conservative unconditional methods, and b) reduce generation scarcity events and consequently improve reliability by increasing flexibility requirements at times when unconditional forecast-based requirements understate actual ramp uncertainty. In addition to the products just described (quantification of solar uncertainty, its translation into requirements for ramp capability product, and quantification of the benefits of more accurate ramp requirements), this project also developed a visualization system that alerts system operators of ramp and uncertainty conditions within the network based on solar forecasts. The system is called Resource Forecast and Ramp Visualization for Situational Awareness (RaVIS). These four products represent significant advances in the state-of-the-art of probabilistic solar forecasting, development of weather-informed reserve requirements, production costing methods for estimating the benefits of more accurate reserve requirements, and visualization of system status, respectively. Yet the products are also practical and can be immediately implemented, potentially enabling system operators to save millions of dollars in ramp product procurement costs per year.

14 SOLAR ENERGY↗

A Modeling Approach to Global Land Surface Monitoring with Low Resolution Satellite Imaging

The effects of changing land use/land cover on global climate and ecosystems due to greenhouse gas emissions and changing energy and nutrient exchange rates are being addressed by federal programs such as NASA's Mission to Planet Earth (MTPE) and by international efforts such as the International Geosphere-Biosphere Program (IGBP). The quantification of these effects depends on accurate estimates of the global extent of critical land cover types such as fire scars in tropical savannas and ponds in Arctic tundra. To address the requirement for accurate areal estimates, methods for producing regional to global maps with satellite imagery are being developed. The only practical way to produce maps over large regions of the globe is with data of coarse spatial resolution, such as Advanced Very High Resolution Radiometer (AVHRR) weather satellite imagery at 1.1 km resolution or European Remote-Sensing Satellite (ERS) radar imagery at 100 m resolution. The accuracy of pixel counts as areal estimates is in doubt, especially for highly fragmented cover types such as fire scars and ponds. Efforts to improve areal estimates from coarse resolution maps have involved regression of apparent area from coarse data versus that from fine resolution in sample areas, but it has proven difficult to acquire sufficient fine scale data to develop the regression. A method for computing accurate estimates from coarse resolution maps using little or no fine data is therefore needed.

Hlavka, Christine A.↗

Uncertainty Reduction With Multi-Model Monte Carlo for Crystal Plasticity Simulations of Additively Manufactured Metals

In this work, multi-model Monte Carlo estimators are developed to reduce uncertainty in quantities of interest (QoIs) extracted from crystal plasticity simulations of additively manufactured (AM) metals. A significant concern in AM parts is uncertainty in mechanical properties caused in part by complex microstructures that arise from the AM process. Quantifying uncertainty in microstructure-sensitive behavior using experiments alone is costly, especially when mechanical allowables must be established. Quantitative relationships among microstructure, micromechanical metrics like slip accumulation, crack initiation, and failure are also difficult to capture with limited experiments. Crystal plasticity material models instead enable computational prediction of micromechanical stress and strain fields given a discretized microstructure. However, high-fidelity finely discretized crystal plasticity simulations are computationally expensive, while lower-fidelity models are less accurate and generally biased, making uncertainty quantification and reduction computationally difficult as well. Multi-model Monte Carlo methods leverage correlations between high- and low-fidelity models to produce unbiased estimators for QoIs with reduced uncertainty relative to standard Monte Carlo. Crystal plasticity QoIs considered in this work include yield strength and the mean and extreme values of micromechanical fields that are relevant to crack initiation. Multi-model Monte Carlo estimators are developed for each individual QoI and several groups of QoIs. The results of this work establish relationships among model correlations, sample allocation, and uncertainty reduction for different combinations of QoIs and demonstrate a trend of less uncertainty reduction as QoIs become more sensitive to local microstructure. Limitations from using pilot samples to estimate model covariances and train low-fidelity models are also addressed. The uncertainty reduction achieved by multi-model Monte Carlo is an important step toward using computational mechanics models to predict microstructure-sensitive crack initiation and failure in AM parts.

uncertainty quantification↗

Mercury Speciation of Hanford 241-AP-107 Tank Waste Samples - 20384

The concentration of key mercury species in the Hanford tank waste has not been previously measured. Based on process knowledge, an estimated inventory of 2,100 kg of mercury is assumed and was distributed in varied amounts across 149 single-shell tanks (SSTs) and 28 double-shell tanks (DSTs). Limited analyses of individual SSTs and DSTs for total mercury were all below detection, yielding upper limits in concentration estimates based solely on instrument detection limits, resulting in an uncertain mercury inventory for Hanford tanks. Accurate and reliable chemical speciation and quantification is desired to anticipate, predict, and abate the mass movements of various mercury species through the Hanford waste processing flowsheet. Highly sensitive separation and quantification methods for total, elemental, and monomethyl mercury species, in tank waste, have been developed at the Pacific Northwest National Laboratory's (PNNL) Radiochemical Processing Laboratory (RPL). A non-radiological environmental method to quantify mercury species has been adapted for application to Hanford tank 241-AP-107 raw supernatant feed, filtered feed, and cesium-decontaminated samples. These samples represent feed inventory and pretreatment process effluents prior to immobilization by vitrification. This method separates and preconcentrates total, elemental, and monomethyl mercury onto selective solid substrates with little-to-no radioactive background. The solid samples can then be released from strict radiological control, allowing for analytical work to be conducted in low-level radiological facilities. Separation of mercury species was demonstrated at PNNL's RPL in Richland, Washington before transport and analytical quantification using cold vapor atomic fluorescence spectrometry (CVAFS) at PNNL's Marine Science Laboratory (MSL) in Sequim, Washington. Additional studies were conducted to assess the stability of monomethyl mercury in distilled matrices and preconcentrated onto the Carbotrap{sup R} solid substrate to assess sample degradation over time during transport. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Nuclear Responses with Neural-Network Quantum States

We introduce a variational Monte Carlo framework that combines neural-network quantum states with the Lorentz integral transform technique to compute the dynamical properties of self-bound quantum many-body systems in continuous Hilbert spaces. While broadly applicable to various quantum systems, including atoms and molecules, in this initial application we focus on the photoabsorption cross section of light nuclei, where benchmarks against numerically exact techniques are available. Our accurate theoretical predictions are complemented by robust uncertainty quantification, enabling meaningful comparisons with experiments. Here, we demonstrate that a relatively simple nuclear Hamiltonian—based on a leading-order pionless EFT expansion and known to accurately reproduce ground-state energies of nuclei with 𝐴 ≤ 40—also provides a reliable description of the photoabsorption cross section.

Ab initio calculations↗

Nuclear responses with neural-network quantum states

We introduce a variational Monte Carlo framework that combines neural-network quantum states with the Lorentz integral transform technique to compute the dynamical properties of self-bound quantum many-body systems in continuous Hilbert spaces. While broadly applicable to various quantum systems, including atoms and molecules, in this initial application we focus on the photoabsorption cross section of light nuclei, where benchmarks against numerically exact techniques are available. Our accurate theoretical predictions are complemented by robust uncertainty quantification, enabling meaningful comparisons with experiments. We demonstrate that a simple nuclear Hamiltonian, based on a leading-order pionless effective field theory expansion and known to accurately reproduce the ground-state energies of nuclei with $A\leq 20$ nucleons also provides a reliable description of the photoabsorption cross section.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

3D Deep Learning Joint Inversion of Active Seismic Full Waveform and Passive Seismic Traveltime Data for Reservoir Imaging and Uncertainty Quantification

Here, we present deep learning (DL) networks for three-dimensional (3D) joint inversion of active seismic full waveform and passive seismic traveltime data to image reservoirs and their properties and quantify imaging uncertainties. Active seismic full-waveform data can provide high-resolution monitoring images but are collected only intermittently because of their high acquisition cost. In contrast, passive seismic data can be gathered at relatively low cost between regular active surveys, although their imaging quality can be compromised by factors such as low signal-to-noise ratios and limited ray coverage of the target. Although these datasets are routinely acquired together at CO 2 storage sites, their combined inversion within a 3D DL framework has not been previously demonstrated. To our knowledge, this is the first study to address this gap, combining the strength of both data types. For efficient data storage and DL training with large 3D seismic datasets, we use a 3D data matrix in which a random number of passive seismic traveltime data are stored as parabolic envelopes using one-hot encoding and a 3D full-waveform data matrix in which multiple shot gathers are summed. Two network architectures are evaluated: a single-encoder U-Net for single-data type inversion and a dual-encoder U-Net for joint inversion of active and passive seismic data. We also evaluate the single-encoder U-Net for joint inversion by concatenating full-waveform data and traveltime data. We propose a systematic approach for selecting an optimal dropout rate that balances regularization during training and Monte Carlo dropout-based uncertainty quantification during prediction by examining the correlation coefficient between standard deviation and prediction error, along with the training misfit, across a range of dropout rates. 3D DL inversion experiments include five different network configurations, with evaluations under ideal, noisy and dropout-enabled conditions. Both model and data uncertainties are assessed, as well as their combined effects. Across all conditions, the networks consistently predict accurate CO 2 saturation models with low prediction errors, such as a structural similarity index of 0.993 and CO 2 difference of 1.1%. Uncertainty estimates show strong spatial correlation with prediction errors, confirming the effectiveness of the proposed dropout selection approach. The results demonstrate that our DL approach, utilizing compact data representations and appropriate uncertainty quantification, yields accurate subsurface images under various inversion conditions and provides valuable insights into the reliability of predictions.

Um, Evan Schankee [Lawrence Berkeley National Labo↗

A Bayesian Approach for In-Situ Stress Prediction and Uncertainty Quantification for Subsurface Engineering

Many subsurface engineering applications require accurate knowledge of the in-situ state of stress for their safe design and operation. Existing methods to meet this need primarily include field measurements for estimating one or more of the principal stresses from a borehole, or optimization methods for constructing a 3D geomechanical model in terms of geophysical measurements. These methods, however, often contain considerable uncertainty in estimating the state of stress. Here, in this paper, we build on a Bayesian approach to quantify uncertainty in stress estimations for subsurface engineering applications. This approach can provide an estimate of the 3D distribution of stress throughout the volume of interest and provide an estimate of the uncertainty arising from the stress measurement, the rheology parameters, and a paucity of measurements. The value of this approach is demonstrated using stress measurements from the In Salah carbon storage site, which was one of the world’s first industrial carbon capture and storage projects. This demonstration shows the application of this Bayesian approach for estimating the initial state of stress for In Salah and quantifying the uncertainty in the estimated stress. Also, an assessment of a maximum injection pressure to prevent geomechanical risks from CO 2 injection pressures is provided in terms of the probability distribution of the minimum principal stress quantified by the approach. With the In Salah case study, this paper demonstrates that using the Bayesian approach can provide additional insights for site explorations and/or project operations to make informed-site decisions for subsurface engineering applications.

58 GEOSCIENCES↗

Optimizing quantification of MK6240 tau PET in unimpaired older adults

Accurate measurement of Alzheimer's disease (AD) pathology in older adults without significant clinical impairment is critical to assessing intervention strategies aimed at slowing AD-related cognitive decline. The U.S. Study to Protect Brain Health Through Lifestyle Intervention to Reduce Risk (POINTER) is a 2-year randomized controlled trial to evaluate the effect of multicomponent risk reduction strategies in older adults (60-79 years) who are cognitively unimpaired but at increased risk for cognitive decline/dementia due to factors such as cardiovascular disease and family history. The POINTER Imaging ancillary study is collecting tau-PET ([ 18 F]MK6240), beta-amyloid (Aβ)-PET ([ 18 F]florbetaben [FBB]) and MRI data to evaluate neuroimaging biomarkers of AD and cerebrovascular pathophysiology in this at-risk sample. Here 481 participants (70.0±5.0; 66% F) with baseline MK6240, FBB and structural MRI scans were included. PET scans were coregistered to the structural MRI which was used to create FreeSurfer-defined reference regions and target regions of interest (ROIs). We also created off-target signal (OTS) ROIs to examine the magnitude and distribution of MK6240 OTS across the brain as well as relationships between OTS and age, sex, and race. OTS was unimodally distributed, highly correlated across OTS ROIs and related to younger age and sex but not race. Aiming to identify an optimal processing approach for MK6240 that would reduce the influence of OTS, we compared our previously validated MRI-guided standard PET processing and 6 alternative approaches. The alternate approaches included combinations of reference region erosion and meningeal OTS masking before spatial smoothing as well as partial volume correction. To compare processing approaches we examined relationships between target ROIs (entorhinal cortex (ERC), hippocampus or a temporal meta-ROI (MetaROI)) SUVR and age, sex, race, Aβ and a general cognitive status measure, the Modified Telephone Interview for Cognitive Status (TICSm). Overall, the processing approaches performed similarly, and none showed a meaningful improvement over standard processing. Across processing approaches we observed previously reported relationships with MK6240 target ROIs including positive associations with age, an Aβ+> Aβ- effect and negative associations with cognition. In sum, we demonstrated that different methods for minimizing effects of OTS, which is highly correlated across the brain within subject, produced no substantive change in our performance metrics. This is likely because OTS contaminates both reference and target regions and this contamination largely cancels out in SUVR data. Caution should be used when efforts to reduce OTS focus on target or reference regions in isolation as this may exacerbate OTS contamination in SUVR data.

60 APPLIED LIFE SCIENCES↗

An Antibody Cocktail-Based Immunoaffinity-LC-MS Method Enabled Ultra-Sensitive and Robust Quantification of Circulating Proinsulin Proteoforms and C-Peptide

Accurately measuring circulating proinsulin proteoforms is crucial for clinical investigation of diabetes, but was previously not feasible owing to limited assay specificity/sensitivity. Here, in this study, we devised a highly sensitive LC-MS-based strategy to quantify intact proinsulin, des-31,32 and des-64,65 proinsulin, and C-peptide in circulation. The method involves: (i) quantitative, robust affinity capture using an optimized antibody cocktail, eliminating the severe quantitative bias across multiple proteoforms typically introduced when using a single antibody; (ii) Lys-C digestion producing unique signature peptides for each proteoform, and (iii) trapping-nano-LC coupled with FAIMS/dCV-MS for an ultrasensitive analysis. The selective trapping/delivery ensured sensitive/selective analysis of the targets while achieving excellent analytical robustness that is critical for clinical assays, and the FAIMS/dCV substantially reduces baseline noise/interferences, further enhancing S/N. The assay achieved exceptional sensitivity, with serum LOQs of 1.7, 2.3, and 3.6 pg/mL respectively for intact-proinsulin, des-31,32 and des-64,65, representing the first assay capable of sensitively quantifying these major circulating proinsulin proteoforms. We applied this assay to 78 subjects, including autoantibody positive (n = 20) and new-onset type 1 diabetes (T1D, n = 19) with respective age/sex/BMI-matched controls, enabling the first accurate profiling of proinsulin proteoforms in clinical groups. The assay results demonstrated a clear separation of control and new-onset T1D groups that a parallel total-proinsulin ELISA assay fails to capture. Furthermore, distinct expression patterns in relative abundance ratios among proteoforms were observed across clinical groups. This assay may provide valuable insights into the β-cell functions and the onset/progression of diabetes and other associated conditions. Moreover, the strategy is broadly applicable to targeted measurement of other biomarker proteoforms.

Shen, Qingqing [University at Buffalo, NY (United ↗

Uncertainty Quantification of Artemis I Space Launch System Integrated Aerodynamics Databases

Accurate prediction of integrated aerodynamic forces and moments is a necessary part of aerospace vehicle development. This accuracy can be quantified in the form of an uncertainty model, which makes the prediction more useful within an integrated vehicle design effort. Aerodynamic force and moment databases were constructed for the Artemis~I mission of the Space Launch System vehicle. These databases reconcile data from multiple sources to yield unified predictions of how NASA's most advanced launch vehicle interacts with Earth's atmosphere as it ascends into orbit. This paper outlines how the uncertainty quantification was performed for these databases to ensure comprehensive and tractable uncertainty source coverage.

Michael W Lee↗

Uncertainty Quantification Enabled by Automatic Differentiation for Hydrodynamic Simulation of Shock‐to‐Detonation Transition in High Explosives

Quantifying the effects of uncertainty in a reactive burn model on the run-to-detonation time in high explosives (HEs) provides a robust methodology for assessing the probability of an HE failing the IHE qualification standard. Moreover, uncertainty quantification helps evaluate whether the model calibration accurately represents data outside the calibration set. This study uses a specialized hydrodynamic simulation code for modeling detonation to determine the run-to-detonation time of the HE PBX 9502 for various impact velocities. To quickly approximate uncertainties in the model, a surrogate was constructed using a Taylor series expansion centered at the mean of the input parameters. To obtain the sensitivities required for constructing the Taylor series, HYP-percomplex Automatic Differentiation (HYPAD) was implemented. HYPAD is a methodology for infusing existing codes with automatic differentiation capabilities by augmenting variables with one or more imaginary units to compute step-size independent partial derivatives. These derivatives are accurate to machine precision with respect to the implemented numerical algorithm, meaning their accuracy reflects that of the underlying method (e.g., integration or discretization schemes). Using reduced order modeling techniques, the mean and standard deviation of the run-to-detonation time of a shock within PBX 9502 were computed for a number of initial impact velocities. A weighted least squares regression was then performed to obtain a best fit curve and prediction interval for the computed statistics. Historical data points from explosively driven wedge tests were utilized to validate the prediction interval, ensuring its reliability in predicting future outcomes. With this prediction interval and a known safety constraint curve, the most probable point of failure and the probability of failure for the HE PBX 9502 were determined.

97 MATHEMATICS AND COMPUTING↗

GPR_calculator: An on-the-fly surrogate model to accelerate massive nudged elastic band calculations

We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate computationally expensive electronic structure calculations. The key idea is to dynamically train a GPR model during the simulation that can accurately predict energies and forces with uncertainty quantification. When the uncertainty is high, the costly electronic structure calculation is performed to obtain the ground truth data, which is then used to update the GPR model. To illustrate the effectiveness of GPR_calculator, we demonstrate its application in Nudged Elastic Band (NEB) simulations of surface diffusion and reactions, achieving 3-10 times acceleration compared to pure ab initio calculations. The source code is available at https://github.com/MaterSim/GPR_calculator.

Gaussian process regression↗

Fine-scale vegetation composition and structure shape spatiotemporal variation in surface albedo across a low Arctic tundra landscape

The unprecedented rate of warming in the Arctic is driving changes in the structure and composition of tundra vegetation. Increases in deciduous tall shrub cover, height, and density are of particular concern, as these changes alter local surface albedo in ways that could amplify effects on the regional surface energy budget (SEB). Despite this importance, significant uncertainties remain in understanding the interplay between fine-scale vegetation patterns and emergent albedo dynamics across space and time. Here, we address these uncertainties by (1) quantifying spatiotemporal variation in surface shortwave albedo and (2) determining the relative influence of fine-scale vegetation composition, structure, and environmental conditions on albedo across a representative low-Arctic tundra landscape on Alaska’s Seward Peninsula. To do this, we synthesized multi-scale, multi-platform remote sensing observations, including a novel Landsat-derived albedo time series, a fine-scale map of Arctic plant functional type (PFT) fractional cover, and airborne LiDAR estimates of canopy height and topography. We show that there are substantial reductions in winter albedo for pixels dominated by tall, woody PFTs (28.13%) relative to pixels dominated by non-woody vegetation, but almost no change in summer albedo (3% increase). Further, we identified a unimodal trend in the relationship between canopy height and the timing of the springtime transition from high (snowy) to low (leafy) albedo (peak at 5.5 m), possibly because of competing ‘snow-fence’ and ‘protrusion’ snow-shrub interactions. To explore the primary drivers of albedo, we constructed a random forest model and found that canopy height and the fractional cover of woody PFTs were as- or more important predictors of winter albedo than topographic features. These findings provide strong evidence for the impacts of local vegetation characteristics on regional surface albedo, highlighting the need for better quantification of snow-shrub interactions to accurately predict the Arctic’s SEB under future environmental change.

Arctic↗

mmbo (Multi-modal Bayesian Optimization) [SWR-25-119]

This package implements Bayesian Neural Network (BNN) based surrogate models for multi-modal data. These models are fit using a custom Variational Bayes procedure leveraging conjugate posteriors in the last layer of the network, offering more accurate predictions with better-calibrated uncertainty quantification than mean-field Variational Bayes.

Taylor, Ian [National Laboratory of the Rockies (N↗

A robust approach to 3D neuron shape representation for quantification and classification

We consider the problem of finding an accurate representation of neuron shapes, extracting sub-cellular features, and classifying neurons based on neuron shapes. In neuroscience research, the skeleton representation is often used as a compact and abstract representation of neuron shapes. However, existing methods are limited to getting and analyzing “curve” skeletons which can only be applied for tubular shapes. This paper presents a 3D neuron morphology analysis method for more general and complex neuron shapes. First, we introduce the concept of skeleton mesh to represent general neuron shapes and propose a novel method for computing mesh representations from 3D surface point clouds. A skeleton graph is then obtained from skeleton mesh and is used to extract sub-cellular features. Finally, an unsupervised learning method is used to embed the skeleton graph for neuron classification. Extensive experiment results are provided and demonstrate the robustness of our method to analyze neuron morphology.

3D neuron morphology↗