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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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DOE OSTI2025

Biased degenerate ground-state sampling of small Ising models with converged quantum approximate optimization algorithm

The quantum alternating operator ansatz, a generalization of the quantum approximate optimization algorithm (QAOA), is a quantum algorithm used for approximately solving combinatorial optimization problems. QAOA typically uses the transverse field mixer as the driving Hamiltonian. One of the interesting properties of the transverse field driving Hamiltonian is that it results in nonuniform sampling of degenerate ground states of optimization problems. In this study, we numerically examine the fair sampling properties of the transverse field mixer QAOA, and Grover mixer QAOA (GM-QAOA), which provides theoretical guarantees of fair sampling of degenerate optimal solutions, up to a large enough p such that the mean expectation value converges to an optimal approximation ratio of 1. This comparison is performed with high-quality heuristically computed, but not necessarily optimal, QAOA angles, which give strictly monotonically improving solution quality as p increases. These angles are computed using the Julia based numerical simulation software JuliQAOA. Fair sampling of degenerate ground states is quantified using the Shannon entropy of the ground-state amplitudes distribution. The fair sampling properties are reported on several quantum signature Hamiltonians from previous quantum annealing fair sampling studies. Small random fully connected spin glasses are shown, which exhibit exponential suppression of some degenerate ground states with transverse field mixer QAOA. The transverse field mixer QAOA simulations show that some problem instances clearly saturate the Shannon entropy of 0 with a maximally biased distribution that occurs when the learning converges to an approximation ratio of 1 while other problem instances never deviate from a maximum Shannon entropy (uniform distribution) at any p step. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

ORCHA: A performance portability system for extreme heterogeneity

Heterogeneity is the prevalent trend in the rapidly evolving high-performance computing (HPC) landscape in both hardware and application software. The diversity in hardware platforms, currently comprising various accelerators and a future possibility of specializable chiplets, poses a significant challenge for scientific software developers aiming to harness optimal performance across different computing platforms while maintaining the quality of solutions when their applications are simultaneously growing more complex. Code synthesis and code generation can provide mechanisms to mitigate this challenge. We have developed a divide and conquer approach where different aspects of performance are handled by different stand-alone tools that are interfaced with the application through generated code. This portability system, ORCHA, enables users to configure and orchestrate their computations among available resources on a platform by specifying a high-level recipe, thereby permitting a many-to-many paradigm where each recipe results in a different variant of the application. The core design goal is to let users decide the application’s hardware mapping and orchestration by editing only the high-level recipe—without modifying the maintained source code or binding the application to a particular runtime system. Tools in ORCHA distribution are: CG-Kit for translating the recipe into an execution graph; Milhoja to execute the graph by orchestrating data and task movement among hardware resources; and Macroprocessor that enables users to define their own code-shorthand for higher composability and easier management of code variants. Additionally, the design of ORCHA permits tools to work in a plug-and-play mode where the application can build and run without CG-Kit and Milhoja, and either tool can be swapped out for other tools with similar capabilities by modifying the code generation portion of ORCHA. In this paper, we describe the design of ORCHA and the role that code-generation plays in isolating applications from tools. We demonstrate the breadth of configurations ORCHA enables with a case study in which an application configuration is realized on three distinct hardware mappings—a GPU-centric, a CPU/GPU balanced, and a CPU/GPU concurrent layouts by using different recipes.

Lee, Youngjun↗

DOE OSTI2024

AmeriFlux FLUXNET-1F US-ASM USSL San Joaquin Valley Almond Medium Salinity

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-ASM USSL San Joaquin Valley Almond Medium Salinity. This is the FLUXNET version of the carbon flux data for the site US-ASM USSL San Joaquin Valley Almond Medium Salinity produced by applying the standard ONEFlux (1F) software. Site Description - almond orchard in San Joaquin Valley. Different water source and water quality than adjacent site US-SAH

Anderson, Ray G.↗

DOE OSTI2026

Comparability of Liquid Chromatography Tandem Mass Spectrometry Analysis of Dissolved Organic Matter across Laboratories

Non-targeted liquid chromatography tandem highresolution mass spectrometry (LC−MS/MS) is increasingly applied for the structure-resolved chemical analysis of dissolved organic matter (DOM). With new developments in MS instrumentation and analysis software, the approach has gained substantial momentum over the past decade. However, achieving high-quality analytical data that is reproducible and comparable across laboratories can be a bottleneck in non-targeted metabolomics and organic matter chemical analysis, especially for data reuse in repository-scale analyses. Understanding the capabilities as well as challenges of comparing LC−MS/MS data from different laboratories is necessary for inferring global trends from public data sets. To illuminate instrumentation factors that drive differences and variability, we used a standardized data analysis pipeline, including classical (CMN) and featurebased molecular networking (FBMN), to analyze data from a ring trial by 24 laboratories on identical sample sets of algal and DOM extracts that were mixed in predefined concentrations and spiked with standards. Our results showed that data sets from similar mass spectrometer types with unified instrument parameters were qualitatively comparable, resolving the same general trends and shared mass spectral features. Interlaboratory comparability was best for high-intensity features, while low-intensity features showed greater detection variability. Our analysis also highlights challenges when comparing data from instruments with different acquisition rates or operating with less standardized methods. Lastly, we provide recommendations for data integration, public data sharing, standardization, and best practices for standardized LC−MS/MS data acquisition, which will be critical for long-term time series and intercomparability of DOM chemical analyses.

DOM↗

DOE OSTI2026

FAIR Data Meets FAIR Software

Modern scientific research is increasingly defined by the interplay between data, software, and the workflows that connect them. Yet while the FAIR (Findable, Accessible, Interoperable, Reusable) principles have become foundational for scientific data stewardship, the same level of structure and expectation has only recently begun to extend to research software. This talk covers why and how FAIR principles are being applied to data and software to support data reuse. It outlines the gaps in current sharing norms, the growing federal emphasis on persistent identifiers and public access, and the opportunities created when datasets, computational workflows, code, and models are linked through rich, standardized metadata. Practical implementation pathways for the EIC and JLab communities are described, including datacards for structured dataset documentation and provenance-aware workflows. By aligning data lifecycle management with FAIR-aligned software practices, the scientific community can advance toward autonomous knowledge graphs, generative workflows, and high-quality, AI-ready scientific datasets.

McSpadden, Diana [Thomas Jefferson National Accele↗

DOE OSTI2026

Surface Water Quality Data from Beaver-Impacted Streams; Trail Creek and East River, Colorado 2025

This data package contains surface water chemistry measurements collected in 2025 to evaluate how beaver damming and low-tech process-based stream restoration influence water quality and metal mobility in mountainous headwater systems of the Upper Colorado River Basin. Sampling was conducted at Trail Creek (Taylor Park watershed, Colorado), a tributary undergoing restoration through installation of low-tech process-based structures (i.e., beaver dam analogs), and at off-channel beaver ponds within the East River floodplain (East River watershed, Colorado). Samples were collected along longitudinal transects spanning upstream control reaches, beaver-influenced ponded reaches, and downstream segments. Additional samples were collected from near-surface pore waters within a beaver dam seepage face. The dataset includes concentrations of major and trace elements measured by inductively coupled plasma–mass spectrometry (ICP-MS) and inductively coupled plasma–optical emission spectrometry (ICP-OES), major anions measured by ion chromatography (IC), and dissolved organic carbon (DOC; reported as non-purgeable organic carbon, NPOC). Samples were size-fractionated at 0.45 micrometers (µm), 0.22 µm, and 0.02 µm to distinguish particulate (>0.45 µm), colloidal (0.22–0.02 µm), and dissolved (<0.02 µm) fractions. The data package consists of comma-separated value (.csv) files containing tabulated chemical concentration data, sample metadata (site identifiers, geographic coordinates, sampling dates, fraction type), and quality control flags. All files are provided in open, non-proprietary formats that can be accessed using standard data analysis software such as Microsoft Excel, R, Python, MATLAB, or other programs capable of reading .csv files. Units, detection limits, and analytical methods are documented in accompanying metadata files. The dataset is designed to support analyses of (1) how beaver impoundment and restoration structures alter elemental partitioning and transport, (2) the role of iron and organic carbon in mediating trace metal mobility, and (3) reach-scale changes in water quality across restoration gradients. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. Part of this work was performed at SLAC Accelerator Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-76SF00515.

Anions↗

DOE OSTI2024

Analysis and Grading of the Test Performance of PS Modules for the CMS Phase-2 Outer Tracker Upgrade

The Outer Tracker of the CMS experiment provides information about the trajectory of charged particles produced in proton-proton collisions at the LHC. During the High Luminosity LHC upgrade, scheduled for the late 2020s, the Outer Tracker will be replaced with new modules capable of transmitting data to the L1 Trigger. These modules are being assembled at several facilities around the world, including Fermilab, necessitating coordinated standards of module quality. Here I discuss the development of POTATO (Phase-2 Outer Tracker Analyzer of Test Outputs), a C++ software which provides a standardized procedure for analyzing and grading test results of the Outer Tracker modules. The particular focus of this poster is on the analysis and grading of the PS (pixel-strip) modules in POTATO.

Riggall, Caroline↗

DOE OSTI2024

Development of POTATO for 2S Module Grading for the CMS Phase-2 Outer Tracker Upgrade

Due to the High Luminosity-Large Hadron Collider (HL-LHC) upgrade, several detectors of the Compact Muon Solenoid (CMS) will need to be replaced, specifically the new Outer Tracker (OT) that will be assembled with 13,200 silicon modules. The OT is composed of two types of modules; the PS (pixel-strip) and the 2S (strip-strip) modules. With a large influx of production of modules, extensive testing is required to ensure quality of the modules. This research introduces POTATO (Phase-II Outer Tracker Analyzer of Test Outputs), a specialized software developed in C++ to analyze, grade, and store results in a centralized database. Module data will be collected from various international production facilities. The implementation of POTATO will facilitate with selecting the best performing modules for the Outer Tracker upgrade. This research is focused on the implementation of the analysis of 2S Module results within POTATO.

Klupshas, Anna↗

DOE OSTI2024

Analysis and Grading of the Test Performance of PS Modules for the CMS Phase-II Outer Tracker Upgrade

The Outer Tracker detector of the Compact Muon Solenoid (CMS) experiment provides information about the trajectory of charged particles produced in proton-proton collisions at the Large Hadron Collider (LHC). During the High Luminosity LHC upgrade, scheduled for the late 2020s, the Outer Tracker will be replaced with new modules capable of transmitting data to the L1 Trigger. These modules are being assembled at several facilities around the world, including Fermilab, necessitating coordinated standards of module quality. Here I discuss the development of POTATO (Phase-II Outer Tracker Analyzer of Test Outputs), a C++ software which provides a standardized procedure for analyzing and grading test results of the Outer Tracker modules. The particular focus of this paper is on the analysis and grading of the PS (pixel-strip) modules in POTATO.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

SITCOMTN-154: Initial studies of photometric redshifts with LSSTComCam from DP1

This technote holds reports based on the first analyses of the Data Preview 1 (DP1) data by the Science Unit for photometric redshifts. Although photometric redshifts are not an official DP1 data product, the "Photo-z Science Unit" generated photo-z estimates for every galaxy in DP1 using the available multi-band imaging on a best-effort basis. This work included developing training and test datasets by matching DP1 data to high-quality reference redshifts obtained with spectroscopy, Grism data, and multi-band photometry. The Science Unit used the RAIL software package to make photometric redshift estimates using eight different algorithms, developed simple scientific performance metrics, used those metrics to explore how the performance of the algorithms varied with configuration changes, derived more optimized configurations of the algorithms and tested the performance of those configurations. This work, the resulting data products and expected data distribution mechanism are all described there.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

PV Operations Software Transparency: A PVMAC Industry Snapshot

The rapid growth of photovoltaic (PV) deployment has increased reliance on software platforms for monitoring, workflow automation, diagnostics, and performance analytics. As these tools play a central role in asset management and operations and maintenance (O&M), greater transparency in methodologies, data handling, and validation practices benefits the broader PV ecosystem. To better understand current practices and identify opportunities for improved clarity and interoperability, 24 software providers contributed detailed responses through the PV O&M Analytics Collaborative (PVMAC) initiative, the first structured questionnaire of its kind in the industry, covering onboarding, interoperability, data quality, diagnostics, AI/ML, and other operational categories. These providers represent over 1.1 TW of solar assets under management. The analysis shows broad adoption of digital twins, AI/ML, and API integrations, but also highlights challenges in onboarding processes, inconsistent definitions and methodologies, variability in key performance indicator (KPI) calculations, and limited independent validation. Greater standardization, clearer documentation, and stronger validation frameworks could improve transparency, comparability, and trust across PV operations software platforms.

14 SOLAR ENERGY↗

DOE OSTI2025

Foliar element determination from field survey in association with the National Ecological Observatory Network Airborne Observation Platform survey, East River, Colorado 2018

The purpose of this dataset is to support research aimed at understanding the coupling between hydrologic and biogeochemical processes at watershed scale, particularly the relationship between aboveground vegetation characteristics and subsurface soil properties. These data are intended to inform and calibrate models of catchment-scale biogeochemical fluxes, including rock-derived nutrient cycling, and they were procured to address the following questions: (1) What is the distribution of vegetation characteristics across the study catchments? (2) Are foliar concentrations of rock-derived nutrients related to underlying lithology and soil availability, or are these signals masked by biotic nutrient cycling and retention processes?This data package contains foliar elemental data collected during the 2018 National Ecological Observatory Networks (NEON) Airborne Observation Platform (AOP) imaging spectroscopy and lidar surveys in Gunnison County, Colorado. Folair samples were collected across the East River, Washington Gulch, Slate River, and Coal Creek watersheds and contain a mixture of vegetation including meadow, shrub, and tree foliar samples. The samples were processed using aqua regia digestion and analyzed for elemental determination on inductively coupled plasma optical emission spectrometry (ICP-OES).The data package includes: (1) raw foliar elemental data files in CSV and PDF formats, (2) quality control certificates in PDF format, and (3) an aggregated CSV file containing all elemental measurements compiled across samples. No specialized software is required to access or use these files.

2018 National Ecological Observatory Network Campa↗

DOE OSTI2024

DECIDER

This software offers methods and functions for building failure detectors for deep image classification models with the aid of vision-language models and LLMs. It includes functionalities for training baseline image classifiers, debiasing classifiers using vision-language models and LLMs, evaluating failure between models along with baselines. Developed using PyTorch, this software is compatible with standard neural network architectures used for imaging data. Additionally, it provides capabilities to compute evaluation metrics for assessing the performance and quality of the detectors.

Narayanaswamy, Vivek Sivaraman↗

DOE OSTI2026

Data from: "Towards CONUS-Wide ML-Augmented Conceptually-Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics"

This data package was generated to support the manuscript “Towards CONUS-Wide Machine Learning-Augmented Conceptually Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics.” It provides input files, model outputs, plotting data, scripts, notebooks, and documentation used to develop, evaluate, and reproduce Mass-Conserving Perceptron (MCP)-based hydrologic modeling experiments across 513 selected Catchment Attributes and Meteorology for Large-sample Studies in the United States (CAMELS-US) basins. The files are organized by modeling component and analysis purpose, including rainfall–runoff experiments, snow module experiments, coupled hydrologic-snow experiments, Long Short-Term Memory (LSTM) benchmark results, model skill metrics, initialization and epoch records, cell-state normalization files, Akaike Information Criterion (AIC)-based model comparison files, and data used to generate manuscript figures. Tabular files can be opened using standard spreadsheet software or Python/R data-analysis tools. Python scripts, Jupyter notebooks, and selected MATLAB scripts are included for model execution, postprocessing, plotting, and statistical analysis. Quality assurance and quality control were conducted through the source-data selection and modeling workflow. Meteorological forcing, streamflow, and static catchment attributes were derived from the CAMELS-US dataset, and snow water equivalent data were derived from the University of Arizona (UA) Snow Water Equivalent dataset. Selected basins and time periods were screened during the associated research workflow to avoid missing observations or poor-quality cases. Static geospatial features were processed primarily using Quantum Geographic Information System (QGIS) and Geospatial Data Abstraction Library (GDAL) workflows. Additional details are provided in the associated manuscript and documentation.

ESS-DIVE CSV File Formatting Guidelines Reporting ↗

DOE OSTI2026

A Comprehensive Calibration Framework for the Northwest River Forecast Center

We present a comprehensive framework developed by the Northwest River Forecast Center for calibrating hydrologically diverse basins. The framework includes models for snow, soil moisture, routing, channel loss, and consumptive use. Data inputs include a wide range of open-access datasets for meteorology, land use, topography, and land cover. The framework uses conceptual hydrologic models to handle basins with various hydrologic regimes including rain-driven and snowmelt-dominated basins. We also develop a flexible automatic calibration system that can handle numerous unobservable model parameters in a computationally efficient manner. A single-basin automatic calibration run can typically be completed on a modern laptop in under 10 min. We found that model performance metrics for this new approach match the quality of the NWRFC's previous labor-intensive manual calibrations. The model performance also rivals that of a state-of-the-art deep learning model at a fraction of the computational cost. This framework presents a new standard for the quality of calibrations possible with lumped conceptual hydrologic models, combining careful data curation, an objective calibration framework, and expert local knowledge. In addition, we have made software packages available for the entire suite of National Weather Service River Forecast System models, including SAC-SMA, SNOW-17, and Lag-K. These modern interfaces are intended to increase accessibility and facilitate future research.

Forecasting↗

DOE OSTI2024

Mbin v1.0

The Mbin software, is a software toolkit that implements the IMG metagenome binning pipeline. The software allows the user to process input metagenome contigs, and produces metagenome assembled genomes (metagenome bins) and valuation metrics per bin including completion and contamination estimates, quality assignment, predicted lineage and eukaryotic potential. It is currently packed as a portable docker container and provides the advantage of running the process of binning and analysis of the bins generated, using a suite of tools run sequentially with controls in place to capture errors and optional arguments to run a modified version depending on individual needs and capabilities.

Varghese, Neha↗

DOE OSTI2024

Upper-air soundings collected during the CROCUS Urban Canyons 2024 campaign in Chicago, Illinois USA

Funded by the Department of Energy’s Office of Science, Biological and Environmental Research program, Community Research on Climate and Urban Science (CROCUS) studies urban climate change and the impact it has on communities, with particular focus on disinvested, under-resourced communities. This information leads to new insights on urban climate challenges and informs future actions for mitigating and adapting to climate change at the street, neighborhood and regional levels.As part of the CROCUS effort, the Urban Canyons 2024 project was undertaken to study conditions at unprecedented detail over various neighborhoods in Chicago, Illinois. This dataset consists of upper air soundings that were collected as part of this effort. Soundings were launched during two intensive observing periods, IOP1 occurred on 22-23 July 2024, while IOP2 occurred on 27-28 July 2024. For IOP1, soundings were launched at coordinated times from three sites, Shedd Aquarium in Downtown Chicago, Abizu Campus High School in Humboldt Park, and Gary Comer Youth Center in West Woodlawn. For IOP2, the Gary Comer site was replaced by a neighborhood site in West Woodlawn, Chicago. The Abizu Campos site was operated by Valparaiso University and used iMET-4 rawinsondes, the other sites were operated by the University of Illinois Urbana-Champaign and used GRAW DFM-19 sondes.This dataset contains netCDF files containing quality-controlled temperature, dewpoint, geopotential height, pressure, and vector wind measurements at 1 second intervals following launch. These files are readable by the open-source netCDF software libraries available in many software packages (i.e., python, R, fortran, C++, etc.). The dataset also contains quicklook plots of each launch on a skew-T log-p thermodynamic diagram. These are in png format viewable by most web browsers.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Data & Code from Phoenix CPPP Phase 2 Analysis

This data and code package supports the analysis presented in “Beyond Surface Cooling: Comprehensive Field Assessment of Reflective Pavement Thermal Performance in Phoenix, Arizona” and provides fully reproducible workflows for evaluating the thermal performance of cool pavement treatments in a hot urban environment. The dataset integrates multi-modal field measurements collected across residential and nonresidential settings, including mobile air temperature traverses, stationary air temperature monitoring, residential mean radiant temperature (MRT) measurements, subsurface temperature profiles, and controlled testbed observations. The data package contains raw and processed datasets in comma-separated value (CSV) format, accompanying metadata files describing site characteristics and measurement protocols, and R scripts (.R files) used for data cleaning, time synchronization, spatial and temporal matching, quality control filtering, statistical comparison, and figure generation. All analyses were conducted using R (version ≥ 4.2.0) with commonly available packages (e.g., tidyverse, lubridate, data.table, ggplot2). No proprietary software is required to reproduce results. Field campaigns were designed to quantify the effects of high-reflectance pavement coatings on surface temperature, near-surface air temperature, subsurface heat propagation, and radiative heat exposure. Temporal alignment procedures include standardized timestamp conversion and nearest-neighbor matching of high-frequency sensor measurements to stop-based metadata within defined tolerance windows to ensure comparability across instruments. The workflows generate summary statistics, treatment–control contrasts, depth-dependent thermal gradients, and time-series visualizations used in the associated publication. By integrating mobile, stationary, radiative, and subsurface measurements within a unified and transparent processing framework, this package enables comprehensive evaluation of cool pavement performance across multiple thermal exposure pathways and supports reuse in future urban heat mitigation and climate resilience studies.

AIR TEMPERATURE↗