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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Estimation of distributions via multilevel Monte Carlo with stratified sampling

We design and implement a novel algorithm for computing a multilevel Monte Carlo (MLMC) estimator of the joint cumulative distribution function (CDF) of a vector-valued quantity of interest in problems with random input parameters and initial conditions. Our approach combines MLMC with stratified sampling of the input sample space by replacing standard Monte Carlo at each level with stratified Monte Carlo initialized with proportionally allocated samples. We show that the resulting stratified MLMC (sMLMC) algorithm is more efficient than its standard MLMC counterpart due to the additional variance reduction provided by the stratification of the random parameter's domain, especially at the coarsest levels. Additional computational cost savings are obtained by smoothing the indicator function with a Gaussian kernel, which proves to be an efficient and robust alternative to recently developed polynomial-based techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Robust training of machine learning interatomic potentials with dimensionality reduction and stratified sampling

Abstract Machine learning interatomic potentials (MLIPs) enable accurate simulations of materials at scales beyond that accessible by ab initio methods and play an increasingly important role in the study and design of materials. However, MLIPs are only as accurate and robust as the data on which they are trained. Here, we present DImensionality-Reduced Encoded Clusters with sTratified (DIRECT) sampling as an approach to select a robust training set of structures from a large and complex configuration space. By applying DIRECT sampling on the Materials Project relaxation trajectories dataset with over one million structures and 89 elements, we develop an improved materials 3-body graph network (M3GNet) universal potential that extrapolates more reliably to unseen structures. We further show that molecular dynamics (MD) simulations with the M3GNet universal potential can be used instead of expensive ab initio MD to rapidly create a large configuration space for target systems. We combined this scheme with DIRECT sampling to develop a reliable moment tensor potential for titanium hydrides without the need for iterative augmentation of training structures. This work paves the way for robust high-throughput development of MLIPs across any compositional complexity.

Qi, Ji (ORCID:0000000158089931)↗
DOE OSTI2023

Multi-site evaluation of stratified and balanced sampling of soil organic carbon stocks in agricultural fields

Estimating soil organic carbon (SOC) stocks in agricultural fields is essential for environmental and agronomic research, management, and policy. Stratified sampling is a classic strategy for estimating mean soil properties, and has recently been codified in SOC monitoring protocols. However, for the specific task of estimating the SOC stock of an agricultural field, concrete guidance is needed for which covariates to stratify on and how much stratification can improve estimation efficiency. It is also unknown how stratified sampling of SOC stocks compares to modern alternatives, notably doubly balanced sampling. To address these gaps, we collected high-density (average of 7 samples ha -1 ) and deep (average of 75 cm) measurements of SOC stocks at eight commercial fields under maize-soybean production in two US Midwestern states. We combined these measurements with a Bayesian geostatistical model to evaluate stratified and balanced sampling strategies that use a set of readily-available geographic, topographic, spectroscopic, and soil survey data. We examined the number of samples needed to achieve a given level of SOC stock estimation accuracy. While stratified sampling using these variables enables an average sample size reduction of 17% (95% CI, 11% to 23%) compared to simple random sampling, doubly balanced sampling is consistently more efficient, reducing sample sizes by 32% (95% CI, 25% to 37%). The data most important to these efficiency gains are a remotely-sensed SOC index, SSURGO estimates of SOC stocks, and the topographic wetness index. We conclude that in order to meet the urgent challenge of climate change, SOC stocks in agricultural fields could be more efficiently estimated by taking advantage of this readily-available data, especially with doubly balanced sampling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Stochastic Gradients for Large-Scale Tensor Decomposition

Tensor decomposition is a well-known tool for multiway data analysis. This work proposes using stochastic gradients for efficient generalized canonical polyadic (GCP) tensor decomposition of large-scale tensors. GCP tensor decomposition is a recently proposed version of tensor decomposition that allows for a variety of loss functions such as Bernoulli loss for binary data or Huber loss for robust estimation. Here, the stochastic gradient is formed from randomly sampled elements of the tensor and is efficient because it can be computed using the sparse matricized-tensor times Khatri--Rao product tensor kernel. For dense tensors, we simply use uniform sampling. For sparse tensors, we propose two types of stratified sampling that give precedence to sampling nonzeros. Numerical results demonstrate the advantages of the proposed approach and its scalability to large-scale problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Misclassification of primary liver cancer in the Life Span Study of atomic bomb survivors

Primary liver cancer is difficult to diagnose accurately at death, due to metastases from nearby organs and to concomitant diseases, such as chronic hepatitis and cirrhosis. Trends in diagnostic accuracy could affect radiation risk estimates for incident liver cancer by altering background rates or by impacting risk modification by sex and age. We quantified the potential impact of death‐certificate inaccuracies on radiation risk estimates for liver cancer in the Life Span Study of atomic bomb survivors. True‐positive and false‐negative rates were obtained from a previous study that compared death‐certificate causes of death with those based on pathological review, from 1958 to 1987. We assumed various scenarios for misclassification rates after 1987. We obtained estimated true positives and estimated false negatives by stratified sampling from binomial distributions with probabilities given by the true‐positive and false‐negative rates, respectively. Poisson regression methods were applied to highly stratified person‐year tables of corrected case counts and accrued person years. During the study period (1958–2009), there were 1,885 cases of liver cancer, which included 383 death‐certificate‐only (DCO) cases; 1,283 cases with chronic liver disease as the underlying cause of death; and 150 DCO cases of pancreatic cancer among 105,444 study participants. Across the range of scenarios considered, radiation risk estimates based on corrected case counts were attenuated, on average, by 13–30%. Our results indicated that radiation risk estimates for liver cancer were potentially sensitive to death‐certificate inaccuracies. Additional data are needed to inform misclassification rates in recent years.

French, Benjamin↗
DOE OSTI2026

Sub-daily virus sampling at the Bermuda Atlantic Time Series reveals diel and depth-structured population dynamics without community-level shifts

Ocean microbes contribute to biogeochemical cycles and ecosystem function, but they do so under top-down pressure imposed by viruses. While viruses are increasingly understood spatially and beginning to be incorporated into predictive modeling, high-frequency ocean virus dynamics remain understudied due to methodological challenges. Here we sampled stratified Bermuda Atlantic Time Series (BATS) waters for 112 hours at sub-daily 4- (surface) or 12- (deep chlorophyll maximum) hour intervals, purified viral particles from these samples, sequenced their metagenomes, and used the resulting data to characterize high-frequency virus community dynamics. Aggregated community diversity metrics changed with depth, but were not statistically significant temporally at a fixed location. However, finer-scale population-level analyses revealed both depth and temporal change, including physicochemical depth-driven differences and, in surface waters, thousands of viral populations that exhibited statistically significant diel rhythms. Statistical analyses revealed three main archetypes of temporal dynamics that themselves differed in abundance patterns, host predictions, viral taxonomy, and gene functions. Among these, highlights include viruses resembling an archetype with a night peaking pattern in activity that include an over-representation of viruses that putatively infect Prochlorococcus, a phototrophic cyanobacteria. Together, these efforts provide baseline community- and population-scale short-time-frame observations relevant to future climate state modeling.

Carrillo, Alfonso [The Ohio State University, Colu↗
DOE OSTI2023

Standardized Data to Improve Understanding and Modeling of Soil Nitrogen at Continental Scale

Abstract Nitrogen (N) is a key limiting nutrient in terrestrial ecosystems, but there remain critical gaps in our ability to predict and model controls on soil N cycling. This may be in part due to lack of standardized sampling across broad spatial–temporal scales. Here, we introduce a continentally distributed, publicly available data set collected by the National Ecological Observatory Network (NEON) that can help fill these gaps. First, we detail the sampling design and methods used to collect and analyze soil inorganic N pool and net flux rate data from 47 terrestrial sites. We address methodological challenges in generating a standardized data set, even for a network using uniform protocols. Then, we evaluate sources of variation within the sampling design and compare measured net N mineralization to simulated fluxes from the Community Earth System Model 2 (CESM2). We observed wide spatiotemporal variation in inorganic N pool sizes and net transformation rates. Site explained the most variation in NEON’s stratified sampling design, followed by plots within sites. Organic horizons had larger pools and net N transformation rates than mineral horizons on a sample weight basis. The majority of sites showed some degree of seasonality in N dynamics, but overall these temporal patterns were not matched by CESM2, leading to poor correspondence between observed and modeled data. Looking forward, these data can reveal new insights into controls on soil N cycling, especially in the context of other environmental data sets provided by NEON, and should be leveraged to improve predictive modeling of the soil N cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

How to estimate soil organic carbon stocks of agricultural fields? perspectives using ex-ante evaluation

Estimating soil organic carbon (SOC) stocks of agricultural fields has a range of important applications from development of sustainable management practices to monitoring carbon stocks. There are many estimation strategies with the potential for more reliable estimates of SOC stock and more efficient use of soil sampling and analysis resources, especially by leveraging readily available auxiliary information such as remote sensing. However, concrete guidance for strategy selection is lacking. This study narrows this gap with a comparison of strategies for estimating deep SOC stock (0–60 cm) in a prototypical field. Using high density SOC stock measurements and simulation, we built on past studies by 1) ex-ante evaluating a large number of strategy options, 2) using a Bayesian approach to quantify the uncertainty of the comparison, and 3) considering multiple Bayesian models to assess sensitivity to this modeling choice. We found that, using readily available auxiliary information, both balanced and stratified sampling offer substantial improvements over simple random sampling. The auxiliary information most important for this improvement is a Sentinel-2 SOC index = blue / (green × red), followed by the topographic wetness index. We found that these results are robust to the choice of mapping method, but that there is uncertainty in the magnitude of improvement. Here, we recommend future studies implement this Bayesian approach for simulated ex-ante evaluation of SOC stock estimation strategies across more fields to investigate the generalizability of these findings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

HydraGNN v5.0

HydraGNN v5.0 expands the code base into a more portable, scalable, and flexible framework for scientific graph learning, with particular strength in atomistic machine-learning interatomic potentials and large-scale distributed training. The release adds Fully Sharded Data Parallel (FSDP) support alongside existing DDP and DeepSpeed paths, including FSDP-aware checkpointing and optimizer integration, and introduces a configurable multi-precision training workflow supporting FP32, BF16, and FP64 across GPUs and Intel XPUs. For atomistic modeling, HydraGNN v5.0 strengthens its MLIP capabilities through dynamic graph construction at every forward pass, energy-conserving force prediction via automatic differentiation, and per-atom energy loss formulations, while extending EGNN models to properly handle periodic boundary conditions. The release also broadens model expressiveness through graph-level attribute conditioning, adds new multi-task and model-parallel extensions such as MACE support and encoder/decoder branch optimization, and expands application coverage with integrated examples for datasets including OC25, Nabla2-DFT, QCML, Open Polymers 2026, and OPF. In parallel, HydraGNN v5.0 improves production readiness through performance optimizations for large-scale runs, stratified sampling and linear-regression preprocessing utilities, and tested installation scripts for DOE supercomputers including Frontier, Aurora, Perlmutter, and Andes. Overall, the release advances HydraGNN as a robust software platform for scalable graph neural networks across materials science, chemistry, and scientific machine learning workflows

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2021

COVID-19-associated school closures and related efforts to sustain education and subsidized meal programs, United States, February 18-June 30, 2020

Pre-emptive school closures are frontline community mitigation measures recommended by the US Centers for Disease Control and Prevention (CDC) for implementation during severe pandemics. This study describes the spatiotemporal patterns of publicly announced school closures implemented in response to the coronavirus disease 2019 (COVID-19) pandemic and assesses how public K-12 districts adjusted their methods of education delivery and provision of subsidized meals. During February 18–June 30, 2020, we used daily systematic media searches to identify publicly announced COVID-19–related school closures lasting ≥1 day in the United States (US). We also collected statewide school closure policies from state government websites. Data on distance learning and subsidized meal programs were collected from a stratified sample of 600 school districts. The first COVID-19–associated school closure occurred on February 27, 2020 in Washington state. By March 30, 2020, all but one US public school districts were closed, representing the first-ever nearly synchronous nationwide closure of public K-12 schools in the US. Approximately 100,000 public schools were closed for ≥8 weeks because of COVID-19, affecting >50 million K-12 students. Of 600 districts sampled, the vast majority offered distance learning (91.0%) and continued provision of subsidized meal programs (78.8%) during the closures. Despite the sudden and prolonged nature of COVID-19–associated school closures, schools demonstrated flexibility by implementing distance learning and alternate methods to continue subsidized meal programs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Bay Area Regional Energy: Network Integrated Commercial Retrofits (BRICR) Project. Final Report

The BRICR project applied large-scale building energy modeling concepts with the aim of reducing the cost of energy efficiency targeting, design, and project development, and measurement of energy savings for energy efficiency programs implemented by local governments that serve small and medium commercial buildings (SMB). The project leveraged the services and resources of existing local government energy programs serving disadvantaged and hard-to-reach SMB customers. In contrast to programs run by utilities, local government programs generally do not have direct access to energy billing records for an entire class of customers in a geographic area, which prior research demonstrated useful for large-scale building energy model baseline development and calibration. , However, local governments are rich in public records that offer important clues about physical attributes and uses that, along with behavior, determine energy use. Relying only on public records, BRICR demonstrated development of credible baseline energy models for 3,792 office, retail, and hotel buildings. Publicly disclosed annual energy use data from a local energy benchmarking program and anonymized data from the Building Performance Database, the nation’s largest dataset about energy-related characteristics of buildings, were utilized to validate and calibrate energy models via an innovative method comparing distributions of energy intensity by fuel type for portfolios of buildings of similar size, vintage, and use. Portfolio calibration does not provide certainty that an energy model fits an individual building; the method is useful when billing data is not accessible – a common situation for researchers, energy service providers and ESCOs, local governments, and any party other than a utility. A software component was developed, the BRICR gem, which automates simulation when relevant data is added or edited by the user to a file saved in the standardized BuildingSync XML schema for energy audit data. The component was demonstrated as a simplified means to generate a mass of energy models corresponding to public records containing basic attributes such as building scale, location, use, year built, and aspect ratio in combination with building energy code prototype data corresponding to use and vintage. The component was also demonstrated as a simplified means to automate energy simulation when attributes are revised; the intention was to enable iterative improvement of the baseline model and energy savings estimates for common energy conservation measures as users revise relevant attributes based on their observations. In the context of institutional change and uncertainty for the participating local government energy programs, 13 whole building retrofits were completed. Impacts were measured by applying the CalTRACK2.0 methods to standardize measurement of normalized metered energy consumption. The GRIDMeter methods of stratified sampling and individual load shape analysis were applied to adjust for impacts of the effect of COVID-19 on retrofitted buildings in the context of all local buildings of similar size and use. Excluding impacts of the pandemic, retrofitted buildings demonstrated between 1.6% and 25.1% reduction in energy use. The project contributed use cases and feedback that helped inform evolution of the software tools and data formats that were combined for the first time in the BRICR project.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Prevalence of SARS-CoV-2 Antibodies after First 6 Months of COVID-19 Pandemic, Portugal

In September 2020, we tested 13,398 persons in Portugal for antibodies against severe acute respiratory syndrome coronavirus 2 by using a quota sample stratified by age and population density. We found a seroprevalence of 2.2%, 3–4 times larger than the official number of cases at the end of the first wave of the pandemic.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Leveraging History to Predict Infrequent Abnormal Transfers in Distributed Workflows

Scientific computing heavily relies on data shared by the community, especially in distributed data-intensive applications. This research focuses on predicting slow connections that create bottlenecks in distributed workflows. In this study, we analyze network traffic logs collected between January 2021 and August 2022 at the National Energy Research Scientific Computing Center (NERSC). Based on the observed patterns, we define a set of features primarily based on history for identifying low-performing data transfers. Typically, there are far fewer slow connections on well-maintained networks, which creates difficulty in learning to identify these abnormally slow connections from the normal ones. We devise several stratified sampling techniques to address the class-imbalance challenge and study how they affect the machine learning approaches. Our tests show that a relatively simple technique that undersamples the normal cases to balance the number of samples in two classes (normal and slow) is very effective for model training. This model predicts slow connections with an F1 score of 0.926.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Development of an open-source regional data assimilation system in PEcAn v. 1.7.2: application to carbon cycle reanalysis across the contiguous US using SIPNET

Abstract. The ability to monitor, understand, and predict the dynamics of the terrestrial carbon cycle requires the capacity to robustly and coherently synthesize multiple streams of information that each provide partial information about different pools and fluxes. In this study, we introduce a new terrestrial carbon cycle data assimilation system, built on the PEcAn model–data eco-informatics system, and its application for the development of a proof-of-concept carbon “reanalysis” product that harmonizes carbon pools (leaf, wood, soil) and fluxes (GPP, Ra, Rh, NEE) across the contiguous United States from 1986–2019. We first calibrated this system against plant trait and flux tower net ecosystem exchange (NEE) using a novel emulated hierarchical Bayesian approach. Next, we extended the Tobit–Wishart ensemble filter (TWEnF) state data assimilation (SDA) framework, a generalization of the common ensemble Kalman filter which accounts for censored data and provides a fully Bayesian estimate of model process error, to a regional-scale system with a calibrated localization. Combined with additional workflows for propagating parameter, initial condition, and driver uncertainty, this represents the most complete and robust uncertainty accounting available for terrestrial carbon models. Our initial reanalysis was run on an irregular grid of ∼ 500 points selected using a stratified sampling method to efficiently capture environmental heterogeneity. Remotely sensed observations of aboveground biomass (Landsat LandTrendr) and leaf area index (LAI) (MODIS MOD15) were sequentially assimilated into the SIPNET model. Reanalysis soil carbon, which was indirectly constrained based on modeled covariances, showed general agreement with SoilGrids, an independent soil carbon data product. Reanalysis NEE, which was constrained based on posterior ensemble weights, also showed good agreement with eddy flux tower NEE and reduced root mean square error (RMSE) compared to the calibrated forecast. Ultimately, PEcAn's new open-source regional data assimilation framework provides a scalable workflow for harmonizing multiple data constraints and providing a uniform synthetic platform for carbon monitoring, reporting, and verification (MRV) as well as accelerating terrestrial carbon cycle research.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A globally sampled high-resolution hand-labeled validation dataset for evaluating surface water extent maps

Effective monitoring of global water resources is increasingly critical due to climate change and population growth. Advancements in remote sensing technology, specifically in spatial, spectral, and temporal resolutions, are revolutionizing water resource monitoring, leading to more frequent and high-quality surface water extent maps using various techniques such as traditional image processing and machine learning algorithms. However, satellite imagery datasets contain trade-offs that result in inconsistencies in performance, such as disparities in measurement principles between optical (e.g., Sentinel-2) and radar (e.g., Sentinel-1) sensors and differences in spatial and spectral resolutions among optical sensors. Therefore, developing accurate and robust surface water mapping solutions requires independent validations from multiple datasets to identify potential biases within the imagery and algorithms. However, high-quality validation datasets are expensive to build, and few contain information on water resources. For this purpose, we introduce a globally sampled, high-spatial-resolution dataset labeled using 3 m PlanetScope imagery. Our surface water extent dataset comprises 100 images, each with a size of 1024×1024 pixels, which were sampled using a stratified random sampling strategy covering all 14 biomes. We highlighted urban and rural regions, lakes, and rivers, including braided rivers and coastal regions. We evaluated two surface water extent mapping methods using our dataset – Dynamic World, based on Sentinel-2, and the NASA IMPACT model, based on Sentinel-1. Dynamic World achieved a mean intersection over union (IoU) of 72.16 % and F1 score of 79.70 %, while the NASA IMPACT model had a mean IoU of 57.61 % and F1 score of 65.79 %. Performance varied substantially across biomes, highlighting the importance of evaluating models on diverse landscapes to assess their generalizability and robustness. Our dataset can be used to analyze satellite products and methods, providing insights into their advantages and drawbacks. Our dataset offers a unique tool for analyzing satellite products, aiding the development of more accurate and robust surface water monitoring solutions. The dataset can be accessed via https://doi.org/10.25739/03nt-4f29.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Iterative self-organizing SCEne-LEvel sampling (ISOSCELES) for large-scale building extraction

Convolutional neural networks (CNN) provide state-of-the-art performance in many computer vision tasks, including those related to remote-sensing image analysis. Successfully training a CNN to generalize well to unseen data, however, requires training on samples that represent the full distribution of variation of both the target classes and their surrounding contexts. With remote sensing data, acquiring a sufficiently representative training set is a challenge due to both the inherent multi-modal variability of satellite or aerial imagery and the general high cost of labeling data. To address this challenge, we have developed ISOSCELES, an Iterative Self-Organizing SCEne LEvel Sampling method for hierarchical sampling of large image sets. Using affinity propagation, ISOSCELES automates the selection of highly representative training images. Compared to random sampling or using available reference data, the distribution of the training is principally data driven, reducing the chance of oversampling uninformative areas or undersampling informative ones. In comparison to manual sample selection by an analyst, ISOSCELES exploits descriptive features, spectral and/or textural, and eliminates human bias in sample selection. Using a hierarchical sampling approach, ISOSCELES can obtain a training set that reflects both between-scene variability, such as in viewing angle and time of day, and within-scene variability at the level of individual training samples. We verify the method by demonstrating its superiority to stratified random sampling in the challenging task of adapting a pre-trained model to a new image and spatial domain for country-scale building extraction. Using a pair of hand-labeled training sets comprising 1,987 sample image chips, a total of 496,000,000 individually labeled pixels, we show, across three distinct model architectures, an increase in accuracy, as measured by F1-score, of 2.2–4.2%.

42 ENGINEERING↗
DOE OSTI2023

Say where you sample: Increasing site selection transparency in urban ecology

Urban ecological studies have the potential to extend our understanding of socio-ecological systems beyond that of an individual city or region. Cross-comparative empirical work and synthesis are imperative to develop a general urban ecological theory. This can be achieved only if studies are replicable and generalizable. Transparency in methods reporting facilitates generalizability and replicability by documenting the decisions scientists make during the various steps of research design; this is particularly true for sampling design and selection because of their impact on both internal and external validity and the potential to unintentionally introduce bias. Three interdependent aspects of sample design are study sample selection (e.g., specific organisms, soils, or water), sample specification (measurement of specific variable of interest), and site selection (locations sampled). Of these, documentation of site selection—the where component of sample design—is underrepresented in the urban ecology literature. Using a stratified random sample of 158 papers from 12 major urban ecology journals, we investigated how researchers selected study sites in urban ecosystems and evaluated whether their site selection methods were transparent. We extracted data from these papers using a 50-question, theory-based questionnaire and a multiple-reviewer approach. Our sample represented almost 45 years of urban ecology research across 40 different countries. We found that more than 80% of the papers read were not transparent in their site selection methodology. We do not believe site selection methods are replicable for 70% of the papers read. Key weaknesses include incomplete descriptions of populations and sampling frames, urban gradients, sample selection methods, and property access. Low transparency in reporting the where methodology limits urban ecologists’ ability to assess the internal and external validity of studies’ findings and to replicate published studies; it also limits the generalizability of existing studies. The challenges of low transparency are particularly relevant in urban ecology, a field where standard protocols for site selection and delineation are still being developed. These limitations interfere with the fields’ ability to build theory and inform policy. We conclude by offering a set of recommendations to increase transparency, replicability, and generalizability.

54 ENVIRONMENTAL SCIENCES↗