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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Einstein–Hilbert action for entropically dominant causal sets

Abstract In the path integral formulation of causal set quantum gravity, the quantum partition function is a phase-weighted sum over locally finite partially ordered sets, which are viewed as discrete quantum spacetimes. It is known, however, that the number of ‘layered’ sets—a class of causal sets that look nothing like spacetime manifolds—grows superexponentially with the cardinalityn, giving an entropic contribution that can potentially dominate that of the action. We show here that in any dimension, the discrete Einstein–Hilbert action for a typicalK-layered causal set reduces to the simple link action to leading order inn. Combined with earlier work, this completes the proof that the layered sets, although entropically dominant, are very strongly suppressed in the path sum of causal set quantum gravity whenever the discreteness scale is greater than or equal to a (mildly dimension-dependent) order one multiple of the Planck scale.

Astronomy & Astrophysics↗
DOE OSTI2026

Fast Active-Set Thresholding Method for Nonnegative Least Squares

Nonnegative Least Squares (NNLS) is a fundamental constrained optimization problem encountered in many applications such as image deblurring, signal processing, nonnegative matrix factorization, magnetic microscopy, and hyperspectral imaging. Active-set based methods are a common class of algorithms for solving NNLS which identify the optimal variable set of the NNLS solution. They do so by iteratively solving a series of unconstrained least squares problems, identifying which variables violate the nonnegativity constraints, and then swapping variables in/out of consideration until the optimal set of variables is found. Several variations improving upon this method exist in the literature. In this work, we propose an active-set swap heuristic which further improves upon existing active-set based methods for NNLS. Our optimizations are based upon adding multiple variables to the passive set within a threshold of the smallest gradient value and removing variables within a similar threshold of the closest boundary constraint. We leverage these optimizations to yield a Fast Active-Set Thresholding NNLS (FAST-NNLS) algorithm which significantly outperforms the existing state-of-the-art NNLS algorithms for a wide range of problems. Rigorous convergence guarantees are proven for the proposed method. We demonstrate the effectiveness of our proposed method on multiple synthetic datasets and two realworld text analysis applications. In doing so, we present the most comprehensive NNLS solver comparison in the literature to date.

Cobb, Benjamin [Georgia Institute of Technology]↗
DOE OSTI2017

Regression with Small Data Sets: A Case Study using Code Surrogates in Additive Manufacturing

There has been an increasing interest in recent years in the mining of massive data sets whose sizes are measured in terabytes. While it is easy to collect such large data sets in some application domains, there are others where collecting even a single data point can be very expensive, so the resulting data sets have only tens or hundreds of samples. For example, when complex computer simulations are used to understand a scientific phenomenon, we want to run the simulation for many different values of the input parameters and analyze the resulting output. The data set relating the simulation inputs and outputs is typically quite small, especially when each run of the simulation is expensive. However, regression techniques can still be used on such data sets to build an inexpensive \surrogate" that could provide an approximate output for a given set of inputs. A good surrogate can be very useful in sensitivity analysis, uncertainty analysis, and in designing experiments. In this paper, we compare different regression techniques to determine how well they predict melt-pool characteristics in the problem domain of additive manufacturing. Our analysis indicates that some of the commonly used regression methods do perform quite well even on small data sets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

NOW-23: the 2023 National Offshore Wind Data Set

In this report, we present the latest wind resource data specifically tailored for offshore regions in the United States. The data set, known as the 2023 National Offshore Wind data set (NOW-23), has been developed by the National Renewable Energy Laboratory (NREL) and its partners, and surpasses the previous resource data set, the Wind Integration National Dataset (WIND) Toolkit, which was released approximately ten years ago, in its offshore component. The WIND Toolkit has been widely utilized by stakeholders involved in wind resource assessments across the continental United States. However, with significant advancements in numerical weather prediction modeling over the past decade, the NOW-23 data set incorporates the latest research and development progress to provide stakeholders with an updated and cutting-edge resource for offshore wind analysis. The NOW-23 data set is created using the Weather Research and Forecasting (WRF) model and its output is available, as for its predecessor, at 5-minute time resolution and 2-kilometer horizontal spatial resolution. However, the NOW-23 data set improves upon the WIND Toolkit through: 1. A modeling period of at least 20 years (and as long as 23 years in selected regions), starting in 2000 (compared to the 7-year 2007–2013 modeling period in the WIND Toolkit). 2. For several offshore regions, a region-specific sensitivity analysis, driven by an ensemble of WRF simulations, to assess the most adequate region-specific WRF setup. 3. An updated WRF model, from Version 3.4 used in the WIND Toolkit to Version 4.2.1 used for the NOW-23 data set, which incorporates significant research advancements. 4. The use of the state-of-the-art reanalysis product ERA5 (which supersedes the older ERA-Interim used in the WIND Toolkit) to provide atmospheric forcing at the WRF domain boundaries. Figure 1 shows the NOW-23 mean wind speed at 160 m above sea level (asl), which we use as proxy for hub-height of a commercial offshore wind turbine in this report across all regions.

17 WIND ENERGY↗
DOE OSTI2024

Behavioral Ensemble CLM5 Hydrological Parameter Sets

This repository contains hydrological parameter sets derived using the hybrid regionalization method for three distinct streamflow signatures: Streamflow Signatures: Q10: Represents low flow, indicating the nonexceedance probability of 0.1 for daily streamflow. Q90: Represents high flow, with a nonexceedance probability of 0.9 for daily streamflow. Qmean: Indicates the mean annual flow. Parameters for 464 CAMELS Basins: CAMELS_1000_parameters.csv: Contains 1,000 ensemble parameter sets generated using the Latin hypercube sampling method for CLM5, encompassing 15 hydrological parameters. CAMELS_q10_behavioral_parameter_num.csv: Provides the behavioral ensemble parameter sets for the Q10 streamflow signature for each basin. The associated ID number refers to entries in the CAMELS_1000_parameters.csv file. A minimum of 10 ensemble parameter sets are available for each basin. CAMELS_q90_behavioral_parameter_num.csv: Similar to the above file but for the Q90 streamflow signature. CAMELS_qmean_behavioral_parameter_num.csv: Corresponds to the Qmean streamflow signature, similar to the previous files. Parameters for 50,629 1/8° CONUS Land Grid Cells: CONUS_350_parameters.csv: Contains 350 ensemble parameter sets derived using the Latin hypercube sampling method for CLM5's 15 hydrological parameters within 1/8° CONUS land grid cells. CONUS_q10_behavioral_parameter_num.csv: Holds the behavioral ensemble parameter sets for the Q10 streamflow signature, organized for each grid cell. The ID number relates to entries in CONUS_350_parameters.csv. A minimum of 10 ensemble parameter sets are provided for each grid cell. CONUS_q90_behavioral_parameter_num.csv: Similar to the above file but focusing on the Q90 streamflow signature. CONUS_qmean_behavioral_parameter_num.csv: Corresponds to the Qmean streamflow signature, following a similar structure to the previous files.

Yan, Hongxiang↗
NASA NTRS1993

Production of long-term global water vapor and liquid water data set using ultra-fast methods to assimilate multi-satellite and radiosonde observations

During the next decade, many programs and experiments under the Global Energy and Water Cycle Experiment (GEWEX) will utilize present day and future data sets to improve our understanding of the role of moisture in climate, and its interaction with other variables such as clouds and radiation. An important element of GEWEX will be the GEWEX Water Vapor Project (GVaP), which will eventually initiate a routine, real-time assimilation of the highest quality, global water vapor data sets including information gained from future data collection systems, both ground and space based. The comprehensive global water vapor data set being produced by METSAT Inc. uses a combination of ground-based radiosonde data, and infrared and microwave satellite retrievals. This data is needed to provide the desired foundation from which future GEWEX-related research, such as GVaP, can build. The first year of this project was designed to use a combination of the best available atmospheric moisture data including: radiosonde (balloon/acft/rocket), HIRS/MSU (TOVS) retrievals, and SSM/I retrievals, to produce a one-year, global, high resolution data set of integrated column water vapor (precipitable water) with a horizontal resolution of 1 degree, and a temporal resolution of one day. The time period of this pilot product was to be det3ermined by the availability of all the input data sets. January 1988 through December 1988 were selected. In addition, a sample of vertically integrated liquid water content (LWC) was to be produced with the same temporal and spatial parameters. This sample was to be produced over ocean areas only. Three main steps are followed to produce a merged water vapor and liquid water product. Input data from Radiosondes, TOVS, and SSMI/I is quality checked in steps one and two. Processing is done in step two to generate individual total column water vapor and liquid water data sets. The third step, and final processing task, involves merging the individual output products to produce the integrated water vapor product. A final quality control is applied to the merged data sets.

Vonderhaar, T. H.↗
NASA NTRS1994

Status of the Dobson total ozone data set

During deliberations of the International Ozone Trends Panel (IOTP) it became obvious that satellite determinations of global ozone amounts by themselves could not provide the necessary confidence in the measured trends. During the time of the deliberations of the IOTP, Bojkov re-examined the records of serveral North American Dobson stations and Degorska re-examined the records of the Belsk station. They were able to improve the quality of the data sets, thus improving the precision of their total ozone data sets. These improvements showed the greater potential of the world-wide Dobson total ozone data set in two primary areas. Firstly, the improvements showed that the existing data set when evaluated will become more valuable for comparisons with satellite determinations of total ozone. Secondly, the Dobson data set covers a greater period of time than the satellite data sets thus offering the possibility of extending improved information on ozone trends further back in time. An International Dobson Workshop was convened in September, 1991, under the auspices of the NOAA Climate and Global Change Program. It was part of the Information Management element of the C&GC Program. Further, it was considered as a 'data archaeology' project under the above. Clearly if the existing Dobson data set can be improved by re-evaluating all data records, we will be able to uncover the 'true' or 'best' data and fulfill the role of archaeologists.

Planet, Walter G.↗
NASA NTRS1995

Setting priorities for space research: An experiment in methodology

In 1989, the Space Studies Board created the Task Group on Priorities in Space Research to determine whether scientists should take a role in recommending priorities for long-term space research initiatives and, if so, to analyze the priority-setting problem in this context and develop a method by which such priorities could be established. After answering the first question in the affirmative in a previous report, the task group set out to accomplish the second task. The basic assumption in developing a priority-setting process is that a reasoned and structured approach for ordering competing initiatives will yield better results than other ways of proceeding. The task group proceeded from the principle that the central criterion for evaluating a research initiative must be its scientific merit -- the value of the initiative to the proposing discipline and to science generally. The group developed a two-stage methodology for priority setting and constructed a procedure and format to support the methodology. The first of two instruments developed was a standard format for structuring proposals for space research initiatives. The second instrument was a formal, semiquantitative appraisal procedure for evaluating competing proposals. This report makes available complete templates for the methodology, including the advocacy statement and evaluation forms, as well as an 11-step schema for a priority-setting process. From the beginning of its work, the task group was mindful that the issue of priority setting increasingly pervades all of federally supported science and that its work would have implications extending beyond space research. Thus, although the present report makes no recommendations for action by NASA or other government agencies, it provides the results of the task group's work for the use of others who may study priority-setting procedures or take up the challenge of implementing them in the future.

Source record↗
NASA NTRS1999

NASA Ocean Altimeter Pathfinder Project: Data Set Validation - Report 2

The NOAA/NASA Pathfinder program was created by the Earth Observing System (EOS) Program Office to determine how existing satellite-based data sets can be processed and used to study global change. The data sets are designed to be long time-series data processed with stable calibration and community consensus algorithms to better assist the research community. The Ocean Altimeter Pathfinder Project involves the reprocessing of all altimeter observations with a consistent set of improved algorithms, based on the results from TOPEX/POSEIDON (T/P), into easy-to-use data sets for the oceanographic community for climate research. Details are currently presented in two technical reports: Report# 1: Data Processing Handbook Report #2: Data Set Validation This report describes the validation of the data sets against a global network of high quality tide gauge measurements and provides an estimate of the error budget. The first report describes the processing schemes used to produce the geodetic consistent data set comprised of SEASAT, GEOSAT, ERS-1, TOPEX/ POSEIDON, and ERS-2 satellite observations.

Koblinsky, C. J.↗
NASA NTRS2002

Maximum Likelihood Estimation of Spectra Information from Multiple Independent Astrophysics Data Sets

The Maximum Likelihood (ML) statistical theory required to estimate spectra information from an arbitrary number of astrophysics data sets produced by vastly different science instruments is developed in this paper. This theory and its successful implementation will facilitate the interpretation of spectral information from multiple astrophysics missions and thereby permit the derivation of superior spectral information based on the combination of data sets. The procedure is of significant value to both existing data sets and those to be produced by future astrophysics missions consisting of two or more detectors by allowing instrument developers to optimize each detector's design parameters through simulation studies in order to design and build complementary detectors that will maximize the precision with which the science objectives may be obtained. The benefits of this ML theory and its application is measured in terms of the reduction of the statistical errors (standard deviations) of the spectra information using the multiple data sets in concert as compared to the statistical errors of the spectra information when the data sets are considered separately, as well as any biases resulting from poor statistics in one or more of the individual data sets that might be reduced when the data sets are combined.

Howell, Leonard W., Jr.↗
DOE OSTI2024

Predicting Drug Effects from High-dimensional Asymmetric Drug Data Sets using Graph Neural Networks: A Comprehensive Analysis of Multi-target Drug Effect Prediction

Graph neural networks (GNNs) have emerged as one of the most effective Machine learning (ML) techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using data sets that contain high dimensional asymmetrically co-occurrent drug effects as targets with complex correlations between them. Training individual learning models for each drug effect and incorporating every prediction result for a wide spectrum of drug effects is beyond practicality. Such an implication provides a testbed to address this challenge as multi-target prediction problems, aiming to predict all drug effects at a time. We develop standard and hybrid graph neural networks (GNNs)to perform two separate tasks that are multi-regression for continuous values and multi-label classification for categorical values contained in our data sets. Since this step makes the target data even more sparse and introduces asymmetric label co-occurrence, the learning of multi-label classification models becomes difficult and heavily impacts the GNN's performance. To address these challenges, we propose a new data oversampling technique to improve multi-label classification performances on all the given imbalanced molecular graph data sets. Using the technique, we improve the data imbalance ratio of the drug effects better than before while protecting the data set's integrity. Finally, we evaluate multi-label classification performance using the best-performant hybrid GNN model on all the oversampled data sets obtained from the proposed oversampling technique. These results outperform those of other ML models including GNN models when they are trained on the original data sets or oversampled data sets using MLSMOTE (a well-known oversampling technique) in all evaluation metrics precision, recall, and F1 score by a significant margin.

Bose, Avishek [ORNL]↗
DOE OSTI2026

Multiresolution Quantum Chemistry: Nonlinear Response Properties at the Basis Set Limit

We benchmark the accuracy of Dunning correlation-consistent Gaussian basis sets for computing frequencydependent second-order hyperpolarizabilities relevant to second-harmonic generation (SHG), using multiresolution analysis (MRA) as a reference. Basis set errors are analyzed using a unit-sphere representation of the effective hyperpolarizability vector, enabling direct assessment of directional error structure. We introduce a relative RMS total error metric that integrates directional deviations over the unit sphere and complement it with signed projection errors that distinguish over- and underestimation. Unsupervised clustering based on these signed directional metrics reveals four distinct convergence behaviors across a set of 68 molecules. Unitsphere visualizations of representative systems show that basis set errors are often highly anisotropic and localized along specific bond directions, even when global error measures appear small. Doubly augmented basis sets consistently outperform singly augmented ones, and core-polarization functions are required for uniform convergence in second-row systems. Overall, this work demonstrates that directional analysis combined with clustering provides a robust framework for understanding basis set convergence in nonlinear optical response properties.

Basis sets↗
DOE OSTI2016

Analysis to Inform CA Grid Integration Rules for PV: Final Report on Inverter Settings for Transmission and Distribution System Performance

The fourth solicitation of the California Solar Initiative (CSI) Research, Development, Demonstration and Deployment (RD&D) Program established by the California Public Utilities Commission (CPUC) supported the Electric Power Research Institute (EPRI), National Renewable Energy Laboratory (NREL), and Sandia National Laboratories (SNL) with data provided from Pacific Gas and Electric (PG&E), Southern California Edison (SCE), and San Diego Gas and Electric (SDG&E) conducted research to determine optimal default settings for distributed energy resource advanced inverter controls. The inverter functions studied are aligned with those developed by the California Smart Inverter Working Group (SIWG) and those being considered by the IEEE 1547 Working Group. The advanced inverter controls examined to improve the distribution system response included power factor, volt-var, and volt-watt. The advanced inverter controls examined to improve the transmission system response included frequency and voltage ride-through as well as Dynamic Voltage Support. This CSI RD&D project accomplished the task of developing methods to derive distribution focused advanced inverter control settings, selecting a diverse set of feeders to evaluate the methods through detailed analysis, and evaluating the effectiveness of each method developed. Inverter settings focused on the transmission system performance were also evaluated and verified. Based on the findings of this work, the suggested advanced inverter settings and methods to determine settings can be used to improve the accommodation of distributed energy resources (PV specifically). The voltage impact from PV can be mitigated using power factor, volt-var, or volt-watt control, while the bulk system impact can be improved with frequency/voltage ride-through.

14 SOLAR ENERGY↗
DOE OSTI2018

A Review of Global Precipitation Data Sets: Data Sources, Estimation, and Intercomparisons

Abstract In this paper, we present a comprehensive review of the data sources and estimation methods of 30 currently available global precipitation data sets, including gauge‐based, satellite‐related, and reanalysis data sets. We analyzed the discrepancies between the data sets from daily to annual timescales and found large differences in both the magnitude and the variability of precipitation estimates. The magnitude of annual precipitation estimates over global land deviated by as much as 300 mm/yr among the products. Reanalysis data sets had a larger degree of variability than the other types of data sets. The degree of variability in precipitation estimates also varied by region. Large differences in annual and seasonal estimates were found in tropical oceans, complex mountain areas, northern Africa, and some high‐latitude regions. Overall, the variability associated with extreme precipitation estimates was slightly greater at lower latitudes than at higher latitudes. The reliability of precipitation data sets is mainly limited by the number and spatial coverage of surface stations, the satellite algorithms, and the data assimilation models. The inconsistencies described limit the capability of the products for climate monitoring, attribution, and model validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Evolutionary optimization of PAW data-sets for accurate high pressure simulations

We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations, as implemented in the WIEN2k code, with those of the projector augmented wave (PAW) method, as implemented in Quantum ESPRESSO or Abinit code. In particular, we focus on developing an automated and consistent way of generating transferable PAW data-sets that can closely produce the all electron equation of state defined from zero to arbitrary high pressures. The technique we propose is an evolutionary search procedure that exploits the ATOMPAW code to generate atomic data-sets and the Quantum ESPRESSO software suite for total energy calculations. We demonstrate different aspects of its workability by optimizing PAW basis functions of some elements relatively abundant in planetary interiors. In addition, we introduce a new measure of atomic data-set goodness by considering their performance uniformity over an extended pressure range. - Highlights: • An attempt made to achieve the AE-FLAPW accuracy, at the favorable computational efficiency of the PAW approach for an outspread pressure range. • Provided an automatic and consistent route for developing efficient and transferable PAW data-sets. • Explicated an improved measure for the goodness of data-sets by including uniformity of the data-set performance over an extended pressure range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Omega-Limit Sets and Input-To-State Stability in Power Grids with Switching Equilibria

This paper studies a power transmission system with both conventional generators (CGs) and distributed energy assets (DEAs) providing frequency control. We consider an operating condition with demand aggregating two dynamic components: one that switches between different values on a finite set, and one that varies smoothly over time. Such dynamic operating conditions may result from protection scheme activations, external cyber-attacks, or due to the integration of dynamic loads, such as data centers. Mathematically, the dynamics of the resulting system are captured by a system that switches between a finite number of vector fields - or modes -, with each mode having a distinct equilibrium point induced by the demand aggregation. To analyze the stability properties of the resulting switching system, we leverage tools from hybrid dynamic inclusions and the concept of ..omega.. -limit sets from sets. Specifically, we characterize a compact set that is semi-globally practically asymptotically stable under the assumption that the switching frequency and load variation rate are sufficiently slow. For arbitrarily fast variations of the load, we use a level-set argument with multiple Lyapunov functions to establish input-to-state stability of a larger set and with respect to the rate of change of the loads. The theoretical results are illustrated via numerical simulations on the IEEE 39-bus test system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Autogenerating a Domain-Specific Question-Answering Data Set from a Thermoelectric Materials Database to Enable High-Performing BERT Models

We present a method for autogenerating a large domain-specific question-answering (QA) dataset from a thermoelectric materials database. We show that a small language model, BERT, once fine-tuned on this automatically generated dataset of 99,757 QA pairs about thermoelectric materials, affords better performance in the field of thermoelectric materials compared to a BERT model fine-tuned on the generic English-language QA data set, SQuAD-v2. We further show that mixing the two data sets (ours and SQuAD-v2), which have significantly different syntactic and semantic scopes, allows the BERT model to achieve even better performance. The best-performing BERT model fine-tuned on the mixed data set outperforms the models fine-tuned on the other two data sets by scoring an exact match of 67.93% and an F1 score of 72.29% when evaluated on our test data set. This has important implications as it demonstrates the ability to realize high-performing small language models, with modest computational resources, empowered by domain-specific materials data sets which can be generated according to our method.

biological databases↗
DOE OSTI2019

Norm-conserving pseudopotentials and basis sets to explore Lanthanide chemistry in complex environments

A complete set of pseudopotentials and accompanying basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotential protocol of Goedecker, Teter and Hutter (GTH) within the generalized gradient approximation (GGA) and the exchange-correlation functional of Perdew, Burke and Ernzerhof (PBE). The corresponding basis sets have been molecularly optimized (MOLOPT) using a contracted form with a single set of Gaussian exponents for s, p and d states. The f states are uncontracted explicitly with Gaussian exponents. Moreover, the Hubbard U values for each lanthanide element, to be used in DFT+U calculations, are also tabulated, allowing for the proper treatment of the strong on-site Coulomb interactions of localized 4f electrons. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-centered molecules, and solid-state systems, with the most common oxidation states. We anticipate that these pseudopotentials and basis sets will enable larger-scale density functional theory calculations and ab initio molecular dynamics simulations of lanthanide molecules in either gas or condensed phases, as well as of solid state lanthanide-containing materials, allowing to further explore the chemical and physical properties of lanthanide systems.

Lu, Jun-Bo↗