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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

ARM Trajectories Data Set Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s ARM Trajectories Data Set (ARMTRAJ) Value-Added Product (VAP) provides trajectory data sets initialized at ARM deployment coordinates and configured using ARM data sets. The four trajectory data sets support aerosol, cloud, and planetary boundary-layer research. Trajectory calculations use the Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) model informed by the European Centre for Medium-Range Weather Forecasts (ECMWF) fifth-generation atmospheric reanalysis (ERA5) data set at its highest spatial resolution (~31 km). HYSPLIT also runs at multiple initial starting locations surrounding ARM deployments (in latitude/longitude and/or vertical coordinates), facilitating an ensemble for each sample in the data sets. The ensemble mean and variability reported in ARMTRAJ improve the fidelity and provide uncertainty estimates of trajectory coordinates, thermodynamic properties, and other output fields.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

ARM Trajectories Data Set Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s ARM Trajectories Data Set (ARMTRAJ) Value-Added Product (VAP) provides trajectory data sets initialized at ARM deployment coordinates and configured using ARM data sets. The six trajectory data sets support aerosol, cloud, planetary boundary layer, and related research (aerosol-cloud interactions, etc.), as well as studies using ARM Aerial Facility (AAF) and tethered balloon system (TBS) measurements. Trajectory calculations use the Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) model informed by the European Centre for Medium-Range Weather Forecasts (ECMWF) fifth-generation atmospheric reanalysis (ERA5) data set at its highest spatial resolution (~31 km). HYSPLIT also runs at multiple initial starting locations surrounding ARM deployments (in latitude/longitude and/or vertical coordinates), facilitating an ensemble for each sample in the data sets. The ensemble mean and variability reported in ARMTRAJ improve the fidelity and provide uncertainty estimates of trajectory coordinates, thermodynamic properties, and other output fields.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Multimodal Event Catalog and Waveform Data Set That Supports Explosion Monitoring from Nevada, U.S.A.

Multimodal, curated data sets and nuisance event catalogs remain rare in the explosion monitoring community relative to curated seismic data sets. The source of this relative absence is the difficultly in deploying multimodal receivers that sense the seismic, acoustic, and other modalities from multiphysics sources. We provide such a data set in this study that delivers seismic, infrasound, and electromagnetic (magnetometer) sensor records collected over a two–week period, within 255 km of a 10 ton buried chemical explosion called DAG–4 that was located at 37.1146°, –116.0693° on 22 June 2019 21:06:19.88 UTC. This catalog includes 485 seismic, seismoacoustic, and infrasound–only events that an expert analyst manually built by reviewing waveforms from 29 seismic and infrasound sensors. Our data release includes waveforms from these 29 seismic, infrasound, and seismoacoustic stations and two magnetometer stations and their station metadata. We deliver these waveforms in NNSA KB Core CSS.w format (i4) with a corresponding wfdisc table that provides the header information. Here, we expect that this data set will provide a valuable, benchmark resource to develop signal processing algorithms and explosion monitoring methods against manual, human observations.

58 GEOSCIENCES↗
DOE OSTI2023

Benchmark Data Set of Crystalline Organic Semiconductors

This work reports a Benchmark Data set of Crystalline Organic Semiconductors to test calculations of the structural and electronic properties of these materials in the solid state. The data set contains 67 crystals consisting of mostly rigid molecules with a single dominant conformer, covering the majority of known structural types. The experimental crystal structure is available for the entire data set, whereas zero-temperature unit cell volume can be reliably estimated for a subset of 28 crystals. Using this subset, we benchmark r 2 SCAN-D3 and PBE-D3 density functionals. Then, for the entire data set, we benchmark approximate density functional theory (DFT) methods, including GFN1-xTB and DFTB3(3ob-3-1), with various dispersion corrections against r 2 SCAN-D3. Our results show that r 2 SCAN-D3 geometries are accurate within a few percent, which is comparable to the statistical uncertainty of experimental data at a fixed temperature, but the unit cell volume is systematically underestimated by 2% on average. The several times faster PBE-D3 provides an unbiased estimate of the volume for all systems except for molecules with highly polar bonds, for which the volume is substantially overestimated in correlation with the underestimation of atomic charges. Considered approximate DFT methods are orders of magnitude faster and provide qualitatively correct but overcompressed crystal structures unless the dispersion corrections are fitted by unit cell volume.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Kernel-based global sensitivity analysis obtained from a single data set

Results from global sensitivity analysis (GSA) often guide the understanding of complicated input–output systems. Kernel-based GSA methods have recently been proposed for their capability of treating a broad scope of complex systems. In this paper, we develop a new set of kernel GSA tools when only a single set of input–output data is available. Three key advances are made: (1) A new numerical estimator is proposed that demonstrates an empirical improvement over previous procedures. (2) A computational method for generating inner statistical functions from a single data set is presented. (3) A theoretical extension is made to define conditional sensitivity indices, which reveal the degree that the inputs carry shared information about the output when inherent input–input correlations are present. Utilizing these conditional sensitivity indices, a decomposition is derived for the output uncertainty based on what is called the optimal learning sequence of the input variables, which remains consistent when correlations exist between the input variables. Further, while these advances cover a range of GSA subjects, a common single data set numerical solution is provided by a technique known as the conditional mean embedding of distributions. The new methodology is implemented on benchmark systems to demonstrate the provided insights.

42 ENGINEERING↗
DOE OSTI2024

A Comprehensive Northern Hemisphere Particle Microphysics Data Set From the Precipitation Imaging Package

Microphysical observations of precipitating particles are critical data sources for numerical weather prediction models and remote sensing retrieval algorithms. However, obtaining coherent data sets of particle microphysics is challenging as they are often unindexed, distributed across disparate institutions, and have not undergone a uniform quality control process. This work introduces a unified, comprehensive Northern Hemisphere particle microphysical data set from the National Aeronautics and Space Administration precipitation imaging package (PIP), accessible in a standardized data format and stored in a centralized, public repository. Data is collected from 10 measurement sites spanning 34° latitude (37°N–71°N) over 10 years (2014–2023), which comprise a set of 1,070,000 precipitating minutes. The provided data set includes measurements of a suite of microphysical attributes for both rain and snow, including distributions of particle size, vertical velocity, and effective density, along with higher-order products including an approximation of volume-weighted equivalent particle densities, liquid equivalent snowfall, and rainfall rate estimates. The data underwent a rigorous standardization and quality assurance process to filter out erroneous observations to produce a self-describing, scalable, and achievable data set. Case study analyses demonstrate the capabilities of the data set in identifying physical processes like precipitation phase-changes at high temporal resolution. Bulk precipitation characteristics from a multi-site intercomparison also highlight distinct microphysical properties unique to each location. This curated PIP data set is a robust database of high-quality particle microphysical observations for constraining future precipitation retrieval algorithms, and offers new insights toward better understanding regional and seasonal differences in bulk precipitation characteristics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The 2023 National Offshore Wind data set (NOW-23)

Abstract. This article introduces the 2023 National Offshore Wind data set (NOW-23), which offers the latest wind resource information for offshore regions in the United States. NOW-23 supersedes, for its offshore component, the Wind Integration National Dataset (WIND) Toolkit, which was published a decade ago and is currently a primary resource for wind resource assessments and grid integration studies in the contiguous United States. By incorporating advancements in the Weather Research and Forecasting (WRF) model, NOW-23 delivers an updated and cutting-edge product to stakeholders. In this article, we present the new data set which underwent regional tuning and performance validation against available observations and has data available from 2000 through, depending on the region, 2019–2022. We also provide a summary of the uncertainty quantification in NOW-23, along with NOW-WAKES, a 1-year post-construction data set that quantifies expected offshore wake effects in the US Mid-Atlantic lease areas. Stakeholders can access the NOW-23 data set at https://doi.org/10.25984/1821404 (Bodini et al., 2020).

17 WIND ENERGY↗
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 OSTI2022

Kimberlina 1.2 CCUS Geophysical Models and Synthetic Data Sets

This synthetic multi-scale and multi-physics data set was produced in collaboration with teams at the Lawrence Berkeley National Laboratory, National Energy Technology Laboratory, Los Alamos National Laboratory, and Colorado School of Mines through the Science-informed Machine Learning for Accelerating Real-Time Decisions in Subsurface Applications (SMART) Initiative. Data are associated with the following publication: Alumbaugh, D., Gasperikova, E., Crandall, D., Commer, M., Feng, S., Harbert, W., Li, Y., Lin, Y., and Samarasinghe, S., “The Kimberlina Synthetic Geophysical Model and Data Set for CO2 Monitoring Investigations”, The Geoscience Data Journal, 2023, DOI: 10.1002/gdj3.191. The dataset uses the Kimberlina 1.2 CO2 reservoir flow model simulations based on a hypothetical CO2 storage site in California (Birkholzer et al., 2011; Wainwright et al., 2013). Geophysical properties models (P- and S-wave seismic velocities, saturated density, and electrical resistivity) were produced with an approach similar to that of Yang et al. (2019) and Gasperikova et al. (2022) for 100 Kimberlina 1.2 reservoir models. Links to individual resources are provided below: [CO2 Saturation Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-co2-saturation-models); Resistivity Models – [part 1](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-1), [part 2](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-2), and [part 3](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-resistivity-models-part-3); [Vp Velocity Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-vp-velocity-models); [Vs Velocity Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-vs-velocity-models); [Density Models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-density-models). The 3D distributions of geophysical properties for the 33 time stamps of the SIM001 model were used to generate synthetic seismic, gravity, and electromagnetic (EM) responses for 33 times between zero and 200 years. Synthetic surface seismic data were generated using 2D and 3D finite-difference codes that simulate the acoustic wave equation (Moczo et al., 2007). 2D data were simulated for six point-pressure sources along a 2D line with 10 m receiver spacing and a time spacing of 0.0005 s. 3D simulations were completed for 25 surface pressure sources using a source separation of 1 km in both the x and y directions and a time spacing of 0.001 s. Links to individual resources are provided below: [2D velocity models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-2d-velocity-models) and [2D surface seismic data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-2d-surface-seismic-data). [3D velocity models](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-velocity-models), and 3D seismic data [year0](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year0), [year1](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year1), [year2](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year2), [year5](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year5), [year10](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year10), [year15](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year15), [year20](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year20), [year25](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year25), [year30](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year30), [year35](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year35), [year40](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year40), [year45](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year45), [year49](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year49), [year50](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year50), [year51](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year51), [year52](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year52), [year55](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year55), [year60](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year60), [year65](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year65), [year70](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year70), [year75](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year75), [year80](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year80), [year85](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year85), [year90](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year90), [year95](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year95), [year100](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year100), [year110](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year110), [year120](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year120), [year130](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year130), [year140](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year140), [year150](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year150), [year175](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year175), [year200](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-seismic-data-year200). The Python scripts to read these models and data are provided [here](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-python-scripts). EM simulations used a borehole-to-surface survey configuration, with the source located near the reservoir level and receivers on the surface using the code developed by Commer and Newman (2008). Pseudo-2D data for the source at [2500 m](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-pseudo-2d-csem-data-tz2500m) and [3025 m](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-pseudo-2d-csem-data-tz3025m), used a 2D inline receiver configuration to simulate a response over 3D resistivity models. The [3D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-3d-csem-data) contain electric fields generated by borehole sources at monitoring well locations and measured over a surface receiver grid. Vector gravity data, both on the surface and in boreholes, were simulated using a modeling code developed by Rim and Li (2015). The simulation scenarios were parallel to those used for the EM: [pseudo-2D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-gravity-data) were calculated along the same lines and within the same boreholes, and [3D data](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-gravity-data) were simulated over 3D models on the surface and in three monitoring wells. A series of [synthetic well logs](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-well-logs) of CO2 saturation, acoustic velocity, density, and induction resistivity in the injection well and three monitoring wells are also provided at 0, 1, 2, 5, 10, 15, and 20 years after the initiation of injection. These were constructed by combining the low-frequency trend of the geophysical models with the high-frequency variations of actual well logs collected in the Kimberlina 1 well that was drilled at the proposed site. Measurements of permeability and pore connectivity were made on cores of Vedder Sandstone, which forms the primary reservoir unit: [CT micro scans](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-ct-micro-scans-of-vedder-formation) and [Industrial CT Images](https://edx.netl.doe.gov/dataset/kimberlina-1-2-ccus-geophysical-models-and-synthetic-data-sets-industrial-ct-images-vedder-formation). These measurements provide the range of scales in the otherwise synthetic data set to be as close to a real-world situation as possible. References: Birkholzer, J.T., Zhou, Q., Cortis, A. and Finsterle, S., 2011. A sensitivity study on regional pressure buildup from large-scale CO2 storage projects. Energy Procedia, 4, 4371-4378. Commer, M., and Newman, G.A., 2008. New advances in three-dimensional controlled-source electromagnetic inversion, Geophysical Journal International, 172, 513-535. Gasperikova, E., Appriou, D., Bonneville, A., Feng, Z., Huang, L., Gao, K., Yang, X., Daley, T., 2022, Sensitivity of geophysical techniques for monitoring secondary CO2 storage plumes, Int. J. Greenh. Gas Control, Volume 114, 103585, ISSN 1750-5836, https://doi.org/10.1016/j.ijggc.2022.103585. Moczo, P., J.O. Robertsson and L. Eisner, 2007, The finite-difference time-domain method for modeling of seismic wave propagation: Advances in geophysics, 48, 421-516. Rim, H., and Y. Li, 2015, Advantages of borehole vector gravity in density imaging, Geophysics, 80, G1-G13. Wainwright, H. M.; Finsterle, S.; Zhou, Q.; Birkholzer, J. T., 2013. Modeling the Performance of Large-Scale CO2 Storage Systems: A Comparison of Different Sensitivity Analysis Methods. International Journal of Greenhouse Gas Control, 17, 189205. https://doi.org/10.1016/j.ijggc.2013.05.007, DOI: 10.18141/1603331. Yang, X., Buscheck, T.A., Mansoor, K., Wang, Z., Gao, K., Huang, L., Appriou, D., and Carroll, S.A., 2019. Assessment of geophysical monitoring methods for detection of brine and CO2 leakage in drinking water aquifers, International Journal of Greenhouse Gas Control, 90, 102803, https://doi.org/10.1016/j.ijggc.2019.102803.

CCUS↗
DOE OSTI2024

Enclosed Sydney Swirl Burner Experimental Data Set - Release 1.0

This submission includes a comprehensive data set for the NETL Enclosed Sydney Swirl Burner, generated between 2012 and 2014. The data set includes global parametric data and advanced diagnostic data for (3) flames of interest to CFD model validation. The submission includes a companion summary document describing the data and associated references.

Diagnostics↗
DOE OSTI2021

Primary Velocity and Orbital Phase Effects on Planetary Detectability from Small Epoch Number Data Sets

Cross-correlation analyses of high-resolution spectroscopic data have recently shown great success in directly detecting planetary signals and enabling the characterization of their atmospheres. One such technique aims to observe a system at multiple epochs and combine the measured planetary radial velocities from each epoch into a measurement of the planetary Keplerian orbital velocity K {sub p}, constituting a direct detection of the planetary signal. Recent work has shown that in few-epoch (∼5) data sets, unintended structure can arise at a high level, obscuring the planetary detection. In this work, we look to simulations to examine whether there are ways to reduce this structured noise in few-epoch data sets by careful planning of observations. The choice of observation date allows observers to select the primary (stellar) velocity through a set systemic velocity and chosen barycentric velocity and the planetary orbital phase so we focus on the effects of these two parameters. We find that epochs taken when the primary velocity is near zero and the stellar lines remain relatively fixed to the telluric rest-frame greatly reduce the level of structured noise and allow for much stronger planetary detections, on average more than twice the significance of detections made with epochs using randomly selected primary velocities. Following these results, we recommend that observers looking to build up high-resolution multi-epoch data sets target nights when their system has a near-zero primary velocity.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
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 OSTI2024

On data set tensions and signatures of new cosmological physics

ABSTRACT Can new cosmic physics be uncovered through tensions amongst data sets? Tensions in parameter determinations amongst different types of cosmological observation, especially the ‘Hubble tension’ between probes of the expansion rate, have been invoked as possible indicators of new physics, requiring extension of the ΛCDM paradigm to resolve. Within a fully Bayesian framework, we show that the standard tension metric gives only part of the updating of model probabilities, supplying a data co-dependence term that must be combined with the Bayes factors of individual data sets. This shows that, on its own, a reduction of data set tension under an extension to ΛCDM is insufficient to demonstrate that the extended model is favoured. Any analysis that claims evidence for new physics solely on the basis of alleviating data set tensions should be considered incomplete and suspect. We describe the implications of our results for the interpretation of the Hubble tension.

Cortês, Marina (ORCID:0000000304853767)↗
DOE OSTI2020

Quantifying concordance of correlated cosmological data sets

We develop estimators of agreement and disagreement between correlated cosmological data sets. These account for data correlations when computing the significance of both tensions and excess confirmation while remaining statistically optimal. We discuss and thoroughly characterize different approaches commenting on the ones that have the best behavior in practical applications. We complement the calculation of their statistical distribution within the Gaussian model with one estimator that takes non-Gaussianities fully into account. To illustrate the use of our techniques, we apply these estimators to supernovae measurements of the distance-redshift relation, absolutely calibrated by the local distance ladder. The suite of best estimators that we discuss finds results that are in excellent agreement between estimators and find no indications of significant internal inconsistencies in this data set above the 1% probability threshold. Furthermore, this shows the robustness of local determinations of the Hubble constant to features in the distance-redshift relation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Data Set Analysis to Reduce Uncertainty in Formula Assignments of Ultrahigh Resolution Mass Spectra

Environmental samples contain a vast array of organic compounds with diverse elemental compositions and heteroatom content. Molecular formula assignments of ultrahigh resolution mass spectra (HRMS) hold promise for elucidating the molecular composition of these compounds. However, the need to account for an assortment of heteroatoms increases the uncertainty associated with individual assignments – and ultimately the ecological, biological, and biogeochemical insights gleaned from the assignments. To address this challenge, we introduce a formula assignment strategy that leverages HRMS data sets to improve assignment confidence, filter false assignments, and mitigate bias in assignment routines. The strategy, implemented using CoreMS, first identifies the highest confidence assignment for a recurring ion in a data set by assessing the mass accuracy and isotopologue similarity of all assignments to the ion across the data set. The second component of the strategy examines the consistency of mass errors for an assigned ion throughout a data set and flags formulas with statistically unlikely deviations in mass error. Here, we illustrate the application and utility of the strategy by comparing its results against documented misassignment patterns within a set of oceanographic samples that were measured with 21 T Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. Because the efficacy of our strategy improves with data set size, it is particularly useful for enhancing assignment confidence in large HRMS data sets common in studies of environmental systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

MicroBooNE Public Data Sets: a Collaborative Tool for LArTPC Software Development

Among liquid argon time projection chamber (LArTPC) experiments MicroBooNE is the one that continually took physics data for the longest time (2015-2021), and represents the state of the art for reconstruction and analysis with this detector. Recently published analyses include oscillation physics results, searches for anomalies and other BSM signatures, and cross section measurements. LArTPC detectors are being used in current experiments such as ICARUS and SBND, and being planned for future experiments such as DUNE. MicroBooNE has recently released to the public two of its data sets, with the goal of enabling collaborative software developments with other LArTPC experiments and with AI or computing experts. These data sets simulate neutrino interactions on top of off-beam data, which include cosmic ray background and noise. The data sets are released in two formats: the native art/ROOT format used internally by the collaboration and familiar to other LArTPC experts, and the HDF5 format which contains reduced and simplified content and is suitable for usage by the broader community. This contribution presents the open data sets, discusses their motivation, the technical implementation, and the extensive documentation -- all inspired by FAIR principles. Finally, opportunities for collaborations are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Here, we present MS25, a benchmark data set for evaluating machine learning interatomic potentials (MLIPs) across diverse materials-relevant systems including MgO surfaces, liquid water, zeolites, a catalytic Pt surface reaction, high-entropy alloys (HEAs), and disordered Zr-oxides. Five MLIP architectures (MACE, NequIP, Allegro, MTP, and Torch-ANI) are trained and tested, focusing not only on traditional metrics (energies, forces, and stresses) but also explicitly validating derived physical observables such as lattice constants, volumes, and reaction barriers. We find that most models reach comparable accuracy on standard error metrics across the simple systems, although equivariant MLIPs offer 1.5–2× improvements over nonequivariant MLIPs in energy and force error for structurally complex or compositionally disordered environments such as HEAs and Zr–O systems. Our analysis highlights that low errors in energy and force predictions do not guarantee reliable observables, emphasizing the necessity of explicit validation. We demonstrate limitations in cross-framework transferability, as models trained on one zeolite framework (CHA) fail to reliably generalize to predictions of structurally distinct frameworks (e.g., MFI). Size-extensive tests show some dependence on system size for MgO, resulting from forced periodicity. The HEA and Zr–O data sets are identified as challenging tests for future benchmarks and MLIP model architecture developments as they show significant differentiation in error between MLIP architectures and are still relatively difficult at 1000 training images. Moving forward, we recommend that benchmarking efforts shift their focus from marginal accuracy improvements in energy and force errors toward identifying and understanding model failure modes, rigorously assessing transferability, and evaluating how their errors affect observable predictions. For researchers looking to choose an MLIP architecture, we suggest selecting equivariant MLIP architectures if the complexity of the system is a challenge. For simple materials problems, auxiliary features such as integration with molecular dynamics engines, trade-offs between computational data set generation cost vs MLIP inference speed, and framework integration may play a more important decision factor than small differences in error metrics that are unlikely to matter for production-level research.

chemical structure↗
DOE OSTI2020

Simulating the Autonomous Future: A Look at Virtual Vehicle Environments and How to Validate Simulation Using Public Data Sets

The rapid evolution of autonomous vehicles (AVs) has exposed the need for fast-paced development and testing processes of a variety of perception, planning, and control algorithms. To expedite development, the AV industry and researchers leverage virtual vehicle environments to simulate a range of test scenarios that may otherwise be costly or difficult to conduct on a real test track. However, the various virtual environments may have different results depending on the fidelity of various simulation features, such as vehicle dynamics, sensor simulation, and environment recreation. Herein, this tutorial article examines a proposed framework for constructing, parameterizing, and validating a virtual vehicle environment using an existing AV data set. First, an overview of several open source and commercially available simulation tools, including their associated workflows, for scene and scenario creation is presented. Next, various open AV data sets are examined to inform the data set selection for the validation framework. Then, an example workflow of recreating a real-world scene from the selected data set in a simulation tool with various emulated sensors parameterized to match the data set is demonstrated. Finally, an example AV-perception algorithm is subjected to data streams from virtual and real-world environments and suggested metrics for analyzing the results are discussed.

42 ENGINEERING↗