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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Design, Synthesis, and Utility of Defined Molecular Scaffolds

A growing theme in chemistry is the joining of multiple organic molecular building blocks to create functional molecules. Diverse derivatizable structures—here termed “scaffolds” comprised of “hubs”—provide the foundation for systematic covalent organization of a rich variety of building blocks. This review encompasses 30 tri- or tetra-armed molecular hubs (e.g., triazine, lysine, arenes, dyes) that are used directly or in combination to give linear, cyclic, or branched scaffolds. Each scaffold is categorized by graph theory into one of 31 trees to express the molecular connectivity and overall architecture. Rational chemistry with exacting numbers of derivatizable sites is emphasized. The incorporation of water-solubilization motifs, robust or self-immolative linkers, enzymatically cleavable groups and functional appendages affords immense (and often late-stage) diversification of the scaffolds. Altogether, 107 target molecules are reviewed along with 19 syntheses to illustrate the distinctive chemistries for creating and derivatizing scaffolds. The review covers the history of the field up through 2020, briefly touching on statistically derivatized carriers employed in immunology as counterpoints to the rationally assembled and derivatized scaffolds here, although most citations are from the past two decades. The scaffolds are used widely in fields ranging from pure chemistry to artificial photosynthesis and biomedical sciences.

Sato, Daisuke (ORCID:0000000305472659)↗
DOE OSTI2021

Coordinating an operational data distribution network for CMIP6 data

The distribution of data contributed to the Coupled Model Intercomparison Project Phase 6 (CMIP6) is via the Earth System Grid Federation (ESGF). The ESGF is a network of internationally distributed sites that together work as a federated data archive. Data records from climate modelling institutes are published to the ESGF and then shared around the world. It is anticipated that CMIP6 will produce approximately 20 PB of data to be published and distributed via the ESGF. In addition to this large volume of data a number of value-added CMIP6 services are required to interact with the ESGF; for example the citation and errata services both interact with the ESGF but are not a core part of its infrastructure. With a number of interacting services and a large volume of data anticipated for CMIP6, the CMIP Data Node Operations Team (CDNOT) was formed. The CDNOT coordinated and implemented a series of CMIP6 preparation data challenges to test all the interacting components in the ESGF CMIP6 software ecosystem. This ensured that when CMIP6 data were released they could be reliably distributed.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

$\bar{\nu}_\mu$ charged-current $\pi^0$ data release

Data release for the NOvA muon antineutrino charged-current (CC) pi^0 cross section presented in arXiv:2511.05807. The signal for this analysis is defined as muon antineutrino CC interactions in the fiducial volume of the NOvA near detector (a 2.7 m × 2.7 m × 9.0 m region) that produce at least one pi^0 in the final state emerging from the nucleus, within the phase space of muon momentum [0.5, 2.5) GeV/c and muon angle [0, 60) degree, as described in arXiv:2511.05807. The released zip file contains two files: NOvA_NumubarCCPi0_DataRelease.root README.txt The ROOT file includes the cross-section results as well as the statistical and systematic covariance matrices for each variable used in this analysis. The README provides a detailed description of the contents of the data release. Official Flux: The flux used in this analysis is available from the NOvA Public Docs: https://publicdocs.fnal.gov/cgi-bin/ShowDocument?docid=8. File structure --- The ROOT file contains the following TDirectories: pi0p - pi^0 momentum distributions pi0dir - pi^0 angular distributions muonp - muon momentum distributions muondir - muon angular distributions Q2 - reconstructed Q^2 distributions Wmass - reconstructed W_mass distributions Each directory contains three histograms: xsec (TH1D): Cross section result cov_stat (TH2D): Statistical covariance matrix cov_syst (TH2D): Systematic covariance matrix Usage notes: - xsec gives the measured differential cross section w.r.t. the corresponding variable. - cov_stat and cov_syst provide the full covariance matrices. - The bin definitions and kinematic phase spaces follow those used in arXiv:2511.05807. Citation --- If you use these data, please cite: NOvA Collaboration, arXiv:2511.05807.

Wu, Wanwei [Pittsburgh U.] (ORCID:0000000326327215↗
DOE OSTI2021

Soil organic matter and plant carbon allocated to nitrogen acquisition simulated by the FUN-BioCROP model

This data package contains the model input, results, and validation data from Juice et al (citation below). The FUN-BioCROP model (Fixation and Uptake of Nitrogen- Bioenergy Carbon, Rhizosphere, Organisms, and Protection) advances the field of bioenergy modeling by integrating new empirical paradigms of the role of belowground processes in shaping coupled carbon (C) and nitrogen (N) cycles. It was developed by modifying the FUN-CORPSE model (Fixation and Uptake of Nitrogen- Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment, Sulman et al. 2017 Ecology Letters) for use in bioenergy systems by including mechanistic tillage, organic matter addition, nitrogen fertilization, harvest, and feedstock-specific parameters, and to be driven by DayCent plant productivity and biomass data.

biofuel sustainability↗
DOE OSTI2022

Maps of Arctic vegetation leaf nitrogen concentration, albedo and plant functional type (PFT) derived from imaging spectroscopy data, Council watershed, Seward Peninsula, Alaska, 2019

Remote sensing maps of surface albedo, leaf nitrogen content, and plant functional types (PFTs) derived from NASA's Airborne Visible / Infrared Imaging Spectrometer Next Generation (AVIRIS-NG) by the Terrestrial Ecosystem Science & Technology (TEST) group at Brookhaven National Laboratory. The AVIRIS-NG imaging spectroscopy data (380 ~ 2510 nm) was collected as a part of the collaboration between NASA's Arctic-Boreal Vulnerability Experiment (ABoVE; Miller et al., 2019) and DOE's Next Generation Ecosystem Experiment in the Arctic (NGEE-Arctic). This package includes maps for the NGEE-Arctic Council watershed created using AVIRIS-NG imagery collected on July 9th, 2019. The map data and metadata are provided as image (ENVI, *.png) and text (*.txt, *hdr) formats. Additional supporting map quicklooks are provided as *.png files and GIS *.kml files. Detailed description of the methods for each map are provided in this document. These datasets are provided in support of Figure 6 in Nelson et al., (2022), "Remote Sensing of Tundra Ecosystems using High Spectral Resolution Reflectance: Opportunities and Challenges". The full citation can be found within the references section. Note that the AVIRIS-NG leaf nitrogen product included in this dataset is a preliminary product and is provided for demonstration purposes only. It is not recommended that the map be used for scientific applications. For future updates on these products, please contact the authors.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

MultiSector Dynamics: 2023 Inaugural Workshop Report

Preface The MultiSector Dynamics (MSD) Community of Practice (CoP) hosted an inaugural workshop on October 3-5, 2023 at the University of California, Davis, to bring together members of the MSD community of practice to advance understanding of the co-evolution of human and natural systems, and to build the next generation of tools that bridge sectors, scales, and systems to realize a more resilient and equitable future. The theme of the workshop was "Advancing Complex Adaptive Human-Earth Systems Science in a World of Interconnected Risks". This document outlines the motivation for the workshop, its goals and objectives, the application process, the agenda, overviews of the training sessions offered to the workshop participants and a summary of each breakout session. The MSD workshop report further discusses the feedback from workshop participants and presents some reflections and next steps. The MSD Workshop organizers thank the DOE Office of Science, Earth and Environmental System Modeling, MultiSector Dynamics program area for financial support of its activities through the Integrated Multisector Multiscale Modeling (IM3) project. For more information related to the broader DOE MultiSector Dynamics Program please see https://climatemodeling.science.energy.gov/program-area/multisector-dynamics. D.L.M. and C.M.B. acknowledge support from the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC, for the US Department of Energy (DOE). Disclaimer This report was prepared as an account of work sponsored by an agency of the United States Government. Neither theUnited States Government nor any agency thereof, nor Battelle Memorial Institute, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, complete- ness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial products, process, or service by trade name,trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Pacific Northwest National Laboratory operated by Battelle for the United States Department of Energy Available from:Office of Scientific and Technical Information http://www.OSTI.gov multisectordynamics.org This work is made available under the terms of the Creative Commons Attribution- NonCommercial 4.0 International (CC BY-NC 4.0) https://creativecommons.org/licenses/by-nc/4 Suggested citation: Monier, E., Reed, P.M., Vernon, C.R., Hadjimichael, A., Brelsford, C.M., Burleyson, C.B., Dyreson, A.R., Fletcher, S.M., Giang, A., Gupta, R.S., Jackson, N.D., Jones, A.D., Lamontagne, J.R., McCollum, D.L., Morris, J.F., Moss, R.H., Peng, W., Saari, R.K., Srikrishnan, V., Szinai, J.K., Yoon, J. (2024) MultiSector Dynamics: 2023 Inaugural Workshop Report. MSD-LIVE Data Repository. doi:10.57931/2371710.

Monier, Erwan↗
DOE OSTI2022

Status and Trends in the U.S. Voluntary Green Power Market (2021 Data)

This data book provides certain data behind figures and tables found in the NREL presentation "Status and Trends in the Voluntary Market (2021 Data)." These data reflect estimates based on the best available data. Excluded Data This data book excludes data for certain figures using confidential survey data or purchased data for which NREL does not own the rights. In particular, renewable energy certificate (REC) price data are not included in this data book Rounding: Some estimates may be slightly inconsistent across tabs due to estimate rounding Citation for the data: E. O'Shaughnessy and J. Heeter. 2022. Status and Trends in the Voluntary Market. Golden, CO: NREL. For more information: contact Jenny Heeter (jenny.heeter@nrel.gov). For more information on voluntary green power markets see NREL's resources at https://www.nrel.gov/analysis/green-power.html. Acronyms CCA Community choice aggregation MWh Megawatt hour PPA Power purchase agreement RECs Renewable energy certificate

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Accelerator Physics of Colliders

This article provides background for the High-Energy Collider Parameter Tables that follow and some additional information; see in-depth review and a comprehensive list of references in [1]; citations below are limited to widely used textbooks and open access seminal papers and reviews.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

SG50 Data-format Specifications Document for the Automatically Readable, Comprehensive, and Curated Experimental Reaction Database MEDUSAL

The aim of this document is to lay out a first draft of the specifications for the MEDUSAL database (Machine-readable Experimental Data User App & Library) that is being described by OECD/NEA/WPEC SG-50. The EXFOR database (Otuka et al., 2014) has a format that is based on code-value pairs, and a significant portion of the information in the EXFOR entry is contained in free text sections. Several high-level requirements for the MEDUSAL database, as laid out in the Use Cases and Requirements Working Paper (citation), relate to the definition of the specifications

Nuclear Criticality Safety Program (NCSP)↗
DOE OSTI2025

Reflections on the role of MOOSE in Unleashing a Golden Era of American Energy Innovation

As the use of artificial intelligence spreads across most professions, projections for the expected energy consumption of these virtual assistants/workers dictate a large increase in energy production. Recent published estimates refer to up to a necessary tripling of nuclear energy production~\cite{iaea}. % TODO add citations This is supported by the new administration, calling on February 5th to "unleash Commercial Nuclear Power in the United States" and to launch the "long-awaited American nuclear renaissance"~\cite{doe-order}. The Department of Energy (DOE) is tasked with "enabl[ing] the rapid deployment and export of next generation nuclear technology". In terms of research of development, we must seek to "unleash American Energy Innovation", by "focus[ing] our time and resources on technologies that will advance basic science, grow America’s scientific leadership, reduce costs for American families [...]". To that end, the Department will "prioritize affordable, reliable, and secure energy technologies, including fossil fuels, advanced nuclear, geothermal, and hydropower." Following this call to action, we elect to examine the role of the open-source Multiphysics Object Oriented Simulation Environment (MOOSE)~\cite{moose3} in meeting the stated goals.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

REFSafE: A RAG-Enabled Framework for Predictive Risk Analysis and Automated Safety Report Generation in Mission-Critical Environments

Operational safety in mission-critical environments requires AI systems that are accurate, interpretable, and resistant to hallucination. We present an agentic Retrieval-Augmented Generation (RAG) framework, REFSafe, for grounded hazard analysis and automated safety report generation. The system integrates Large Language Models (LLMs) with structured operational data, historical incident repositories, policy documents, and external authoritative sources. Through iterative agentic reasoning, the framework retrieves, verifies, and synthesizes evidence prior to generation, enforcing citation-backed outputs with explicit source attribution (documents, links, and prior events) to ensure traceability and trust. To mitigate hallucinations and unsupported claims, all risk assessments and forecasts are constrained to retrieved evidence, with confidence signals derived from retrieval relevance and source consistency. A transparent pipeline enables subject matter experts (SMEs) to validate predictions, and provide structured feedback, forming a continuous performance calibration loop. Preliminary deployment demonstrates improved reliability in hazard detection and safety/vulnerability report generation. This work advances trustworthy, evidence-grounded AI for predictive safety intelligence in mission-critical operations.

Das, Sanjay [ORNL] (ORCID:0009000542591915)↗
DOE OSTI2025

Design and Construction of a High-Resolution Hodoscope for the GlueX Experiment with High-Statistics Analysis of the p0, ¿, and ¿1 Photoproduction Cross Sections from the RadPhi Experiment

Differential cross sections for forward-angle photoproduction of p0, ¿, and ¿ 1 pseudoscalar mesons were measured using data from the RadPhi experiment conducted in Hall B at Jef ferson Lab. RadPhi utilized a tagged bremsstrahlung photon beam incident on a stationary 9Be target, with a detector system configured to trigger on a recoil proton in coincidence with multiple neutral showers in the calorimeter. Events were reconstructed and subjected to kinematic constraints, with background suppressed via sideband subtraction guided by Monte Carlo modeling of background contributions. Cross sections were extracted over the photon energy range 4.4– 5.4 GeV and binned in invariant momentum transfer t, providing measurements from one of the first high-statistics experiments of forward ¿ and ¿1 pro duction from a nuclear target at these energies. Acceptance corrections were applied using a detailed GEANT-based simulation of the detector geometry and response. The resulting cross sections are consistent with 2020 CLAS results, when scaled by the number of protons in beryllium, and show broad agreement with other data and theoretical models. In parallel, a high-resolution photon tagger detector, the Tagger Microscope (TAGM), was designed, constructed, and commissioned for the GlueX experiment in Hall D at Jefferson Lab. The TAGM was developed to provide high-rate tagging capability in the coherent bremsstrahlung peak by detecting post-bremsstrahlung electrons across a one GeV range along the focal plane of the tagging spectrometer. The detector consists of a 5ˆ102 array of 2ˆ2 mm2 square BCF-20 plastic scintillating fibers thermally fused to BCF-98 light guide fibers optically coupled to silicon photomultipliers. These fibers are mounted in a precision machined framework enabling fine positional adjustments to maintain precise alignment with post-bremsstrahlung electron trajectories, while ensuring mechanical rigidity, thermal stability, optical isolation, minimal inactive area, and radiation shielding for electronics. The construction effort involved extensive testing of fiber quality, light transmission, thermal fusing, radiation hardness, and defect analysis using SEM and EDX techniques. Following its installation and commissioning, the TAGM became a critical component of the GlueX beamline, enabling high-rate tagging essential for studies of hybrid mesons and gluonic ex citations.

McIntyre, James [Univ. of Connecticut, Storrs, CT ↗
DOE OSTI2022

Ten simple rules for getting and giving credit for data

This article attempts to summarize current best practices that support the movement towards enabling researchers to cite and receive credit for their data. The authors are a small representation of the people and organizations trying to make this happen, and we acknowledge that it is not possible to capture all efforts behind this endeavor in 10 Simple Rules. We encourage interested readers to dive deeper by providing related resources along the way.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

U.S. Solar Siting Regulation and Zoning Ordinances (2025)

A machine readable collection of documented solar siting ordinances at the state and local (e.g., county, township) level throughout the United States. The data were compiled using the Infrastructure Continuous Ordinance Mapping for Planning and Siting Systems (INFRA-COMPASS) tool, which leverages Large Language Models (LLMs) to automate the collection of local codes and ordinances applicable to energy infrastructure. URLs for the ordinance source documents are included in the Solar Ordinances spreadsheet. The GeoPackage file included below contains the jurisdiction shapes for each ordinance. Note that the GeoPackage file is formatted for ingestion by NLR's reVX setbacks tool and therefore does not contain any of the state-level regulations. NOTE: This data was collected with the help of generative AI. The Large Language Models used for this effort make mistakes. Always validate the data for critical use cases. This data is an update to a previously developed database of wind ordinances found in OEDI Submission 5734: see the "U.S. Solar Siting Regulation and Zoning Ordinances 2022" link below. INFRA-COMPASS version used for collection: v0.11.3 LLMs used for collection: GPT-4.1, GPT-4.1 mini, GPT-4.1 nano

14 SOLAR ENERGY↗
DOE OSTI2025

U.S. Wind Siting Regulation and Zoning Ordinances (2025)

A machine readable collection of documented wind siting ordinances at the state and local (e.g., county, township) level throughout the United States. The data were compiled using the Infrastructure Continuous Ordinance Mapping for Planning and Siting Systems (INFRA-COMPASS) tool, which leverages Large Language Models (LLMs) to automate the collection of local codes and ordinances applicable to energy infrastructure. URLs for the ordinance source documents are included in the Wind Ordinances spreadsheet. The GeoPackage file included below contains the jurisdiction shapes for each ordinance. Note that the GeoPackage file is formatted for ingestion by NREL's reVX setbacks tool and therefore does not contain any of the state-level regulations. NOTE: This data was collected with the help of generative AI. The Large Language Models used for this effort make mistakes. Always validate the data for critical use cases. This data is an update to a previously developed database of wind ordinances found in OEDI Submission 5733: see the "U.S. Wind Siting Regulation and Zoning Ordinances 2022" link below. INFRA-COMPASS version used for collection: v0.8.2 LLMs used for collection: GPT-4.1, GPT-4.1 mini, GPT-4.1 nano, GPT-4o mini

17 WIND ENERGY↗
DOE OSTI2021

Exploring the Value of Nodes with Multicommunity Membership for Classification with Graph Convolutional Neural Networks

Sampling is an important step in the machine learning process because it prioritizes samples that help the model best summarize the important concepts required for the task at hand. The process of determining the best sampling method has been rarely studied in the context of graph neural networks. In this paper, we evaluate multiple sampling methods (i.e., ascending and descending) that sample based off different definitions of centrality (i.e., Voterank, Pagerank, degree) to observe its relation with network topology. We find that no sampling method is superior across all network topologies. Additionally, we find situations where ascending sampling provides better classification scores, showing the strength of weak ties. Two strategies are then created to predict the best sampling method, one that observes the homogeneous connectivity of the nodes, and one that observes the network topology. In both methods, we are able to evaluate the best sampling direction consistently.

97 MATHEMATICS AND COMPUTING↗