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DOE OSTI2024

Dynamic Retrieval Augmented Generation of Ontologies using Artificial Intelligence (DRAGON-AI)

Ontologies are fundamental components of informatics infrastructure in domains such as biomedical, environmental, and food sciences, representing consensus knowledge in an accurate and computable form. However, their construction and maintenance demand substantial resources and necessitate substantial collaboration between domain experts, curators, and ontology experts. We present Dynamic Retrieval Augmented Generation of Ontologies using AI (DRAGON-AI), an ontology generation method employing Large Language Models (LLMs) and Retrieval Augmented Generation (RAG). DRAGON-AI can generate textual and logical ontology components, drawing from existing knowledge in multiple ontologies and unstructured text sources.We assessed performance of DRAGON-AI on de novo term construction across ten diverse ontologies, making use of extensive manual evaluation of results. Our method has high precision for relationship generation, but has slightly lower precision than from logic-based reasoning. Our method is also able to generate definitions deemed acceptable by expert evaluators, but these scored worse than human-authored definitions. Notably, evaluators with the highest level of confidence in a domain were better able to discern flaws in AI-generated definitions. We also demonstrated the ability of DRAGON-AI to incorporate natural language instructions in the form of GitHub issues.These findings suggest DRAGON-AI's potential to substantially aid the manual ontology construction process. However, our results also underscore the importance of having expert curators and ontology editors drive the ontology generation process.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2024

Putting error bars on density functional theory dataset

This dataset contains submission files and raw output files from high-throughput DFT simulations to analyze the systemic errors in lattice constant, bulk moduli and formation energy predictions for a range of binary and ternary oxides using four exchange correlation functionals (LDA, PBE, PBEsol and vdW-DF-C09). This data was then used as the basis for employing materials informatics methods to predict the expected errors in the lattice constants of the studied compounds. Predicted errors were also used to better the DFT-predicted lattice parameters. Our results emphasize the link between the computed errors and the electron density and hybridization errors of a functional. In essence, these results provide “error bars” for choosing a functional for the creation of high-accuracy, high-throughput datasets as well as avenues for the development of XC functionals with enhanced performance, thereby enabling the accelerated discovery and design of new materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Remote sensing images, DEM, and point clouds associated with “Accuracy evaluation of cost-effective 3D reconstruction approaches for hydrobiogeochemical processes in non-perennial stream riverbeds”

This data package is associated with the publication “Accuracy evaluation of cost-effective 3D reconstruction approaches for hydrobiogeochemical processes in non-perennial stream riverbeds” published in Frontiers in Environmental Science, Environmental Informatics and Remote Sensing (Bao et al., 2026; doi: 10.3389/fenvs.2026.1725258). This data package includes the drone photos for a section of Umtanum Creek in Washington, Unted States. The photos were used to reconstruct the 3-dimensional (3D) digital elevation model (DEM) of the riverbed for the investigated stream section. The reconstruction results from four approaches are provided: (1) unoccupied aerial vehicle (UAV, colloquially known as drone) imagery-based Structure-from-Motion (SfM), (2) a machine learning-based 3D reconstruction model, Visual Geometry Grounded Deep Structure from Motion (VGGSfM), (3) Visual Geometry Grounded Transformer for long sequence of images (VGGT-Long), and (4) handheld smartphone LiDAR scanning. The ground truth measurements by tripod-mounted optical level kit and ground control points GPS locations for evaluating the accuracy of the four reconstruction approaches are also provided in this data package. A preliminary version of this data package was published in October 2025 at the time of manuscript submission. It was updated in March 2026, at the time of manuscript acceptance, to include additional metadata (this readme, data dictionary, and file level metadata). The data did not change. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions. This dataset is comprised of (1) 8 folders; (2) the detailed flight configuration html files; (3) field metadata; (4) a readme; (5) a data dictionary; and (6) file-level metadata. The folders “2024_10_18_d01” and “2024_10_18_d02” contain the original drone photos for the two drone flights (d01 and d02) on October 18, 2024. The reconstruction results from each of the approaches are in the folders called “ODM_SfM”, “VGGSfM”, “VGGTLong”, and “LiDAR”. The ground truth measurements are in the folder called “optical_level_kit”. Lastly, results comparing the different approaches are in the folder called “comparisons”. All files are .csv, .html, .jpg, .obj, .txt, and .npy. For information on using the .obj and .npy files, see the readme files within the same folder as the files.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Integrating adaptive learning with post hoc model explanation and symbolic regression to build interpretable surrogate models

Abstract We develop a materials informatics workflow to build an interpretable surrogate model for micromagnetic simulations. Our goal is to predict the energy barrier of a moving isolated skyrmion in rare-earth-free $$\hbox {Mn}_4$$ Mn 4 N. Our approach integrates adaptive learning with post hoc model explanation and symbolic regression methods. We discuss an unexplored acquisition function (information condensing active learning) within the adaptive learning loop and compare it with the known standard deviation function for efficient navigation of the search space. Model-agnostic post hoc explanation techniques then uncover trends learned by the trained model, which we then leverage to constrain the expressions used for symbolic regression. Graphical abstract

Biswas, Ankita↗

DOE OSTI2026

Chemical Recommender System: Replacement Suggestions for Small Molecules

The Chemical Recommender System (CRS) is an open-source, high-performance toolkit that enables real-time similarity searches across the complete PubChem database (over 50 million molecules) using commodity hardware. The CRS addresses critical limitations in existing chemical informatics platforms through a novel vector database infrastructure, extensible model integration capabilities, and complete algorithmic transparency. The system implements a vector database deployment with partitioned indexing that achieves a ~60x speedup over traditional approaches. A containerized model integration framework allows researchers to seamlessly incorporate custom predictive models into the full-scale search and scoring pipeline, while complete configurability of search parameters, filtering logic, and scoring functions provides capabilities not available in existing black-box solutions. Beyond structural similarity, the CRS integrates OPERA QSAR models for thermophysical and toxicity predictions, RDKit synthetic accessibility scoring, and user-defined models to compute weighted final replacement scores. The complete system is accessible through an interactive web application supporting real-time progress monitoring, post-processing score re-weighting, automated PDF reporting, and batch processing capabilities.

Nair, Parthiv Anand [Sandia National Laboratories ↗

DOE OSTI2025

Characterization of Root Zone Soil Moisture and Herpetofaunal Biodiversity in the Southern Great Plains

(1) Goal: The scientific objective to the proposed research is to develop a proto-type downscaled (<1 km) version of the root-zone soil moisture product called SoilMERGE or SMERGE. This objective is linked as root zone soil moisture is a critical climate variable that has a more direct influence on plant growth than precipitation. Therefore, the developed downscaled version of SMERGE can be used as input into biodiversity informatic techniques (i.e., maximum entropy modeling) Development of downscaled SMERGE will be facilitated by Department of Energy (DOE) resources specifically data from the DOE Atmospheric Radiation Measurement (ARM) facility and modeling platforms such as the Energy Exascale Earth System Model (E3SM).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Examples of Mission-driven Data Science from Jefferson Lab and ACES

This presentation details mission-driven data science initiatives at Jefferson Lab and the Joint Institute for Advanced Computing on Environmental Studies (ACES). JLab, a U.S. Department of Energy Office of Science national laboratory, operates the Continuous Electron Beam Accelerator Facility (CEBAF), and is the lead institute for the new High Performance Data Facility (HPDF) Hub. The Joint Institute for ACES brings together interdisciplinary teams in health informatics, climate modeling, computer science, and physics to address environmental challenges, including flood modeling. The Hampton Roads region, particularly Norfolk and Virginia Beach, faces increasing flood risks, motivating the need for rapid, reliable, and risk-aware decision support. ACES’s flooding work has a focus on uncertainty quantification (UQ) and machine learning (ML) for coastal flood management. The work is motivated by the increasing vulnerability of communities such as Norfolk and Virginia Beach, Virginia, to frequent coastal flooding events, and the need for rapid, reliable decision support. The research develops computationally efficient ML surrogate models to forecast water levels and flooding risk. A central theme is the quantification and calibration of predictive uncertainty, especially for out-of-distribution (OOD) scenarios, using techniques such as Monte Carlo Dropout, Deep Ensembles, Gaussian Processes, and Deep Quantile Regression (DQR). The study demonstrates that distance-aware UQ is critical for reliable scientific AI, particularly in high-dimensional, safety-critical, and real-time applications.

McSpadden, Diana [Thomas Jefferson National Accele↗

DOE OSTI2024

Atomistic structure generation and inverse machine-learning for materials from LAMMPS

Invited talk for the telluride science and research center workshop on “Machine Learning and Informatics for Chemistry and Materials”.

Goff, James Michael↗

DOE OSTI2024

Towards Next-Generation Urban Decision Support Systems through AI-Powered Construction of Scientific Ontology Using Large Language Models—A Case in Optimizing Intermodal Freight Transportation

The incorporation of Artificial Intelligence (AI) models into various optimization systems is on the rise. However, addressing complex urban and environmental management challenges often demands deep expertise in domain science and informatics. This expertise is essential for deriving data and simulation-driven insights that support informed decision-making. In this context, we investigate the potential of leveraging the pre-trained Large Language Models (LLMs) to create knowledge representations for supporting operations research. By adopting ChatGPT-4 API as the reasoning core, we outline an applied workflow that encompasses natural language processing, Methontology-based prompt tuning, and Generative Pre-trained Transformer (GPT), to automate the construction of scenario-based ontologies using existing research articles and technical manuals of urban datasets and simulations. From these ontologies, knowledge graphs can be derived using widely adopted formats and protocols, guiding various tasks towards data-informed decision support. The performance of our methodology is evaluated through a comparative analysis that contrasts our AI-generated ontology with the widely recognized pizza ontology, commonly used in tutorials for popular ontology software. We conclude with a real-world case study on optimizing the complex system of multi-modal freight transportation. Our approach advances urban decision support systems by enhancing data and metadata modeling, improving data integration and simulation coupling, and guiding the development of decision support strategies and essential software components.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRS1993

The Visible Human Project of the National Library of Medicine: Remote access and distribution of a multi-gigabyte data set

As part of the 1986 Long-Range Plan for the National Library of Medicine (NLM), the Planning Panel on Medical Education wrote that NLM should '...thoroughly and systematically investigate the technical requirements for and feasibility of instituting a biomedical images library.' The panel noted the increasing use of images in clinical practice and biomedical research. An image library would complement NLM's existing bibliographic and factual database services and would ideally be available through the same computer networks as are these current NLM services. Early in 1989, NLM's Board of Regents convened an ad hoc planning panel to explore possible roles for the NLM in the area of electronic image libraries. In its report to the Board of Regents, the NLM Planning Panel on Electronic Image Libraries recommended that 'NLM should undertake a first project building a digital image library of volumetric data representing a complete, normal adult male and female. This Visible Human Project will include digitized photographic images for cryosectioning, digital images derived from computerized tomography, and digital magnetic resonance images of cadavers.' The technologies needed to support digital high resolution image libraries, including rapid development; and that NLM encourage investigator-initiated research into methods for representing and linking spatial and textual information, structural informatics. The first part of the Visible Human Project is the acquisition of cross-sectional CT and MRI digital images and cross-sectional cryosectional photographic images of a representative male and female cadaver at an average of one millimeter intervals. The corresponding cross-sections in each of the three modalities are to be registerable with one another.

Ackerman, Michael J.↗

NASA NTRS1996

Communications satellites in the national and global health care information infrastructure: their role, impact, and issues

Health care services delivered from a distance, known collectively as telemedicine, are being increasingly demonstrated on various transmission media. Telemedicine activities have included diagnosis by a doctor at a remote location, emergency and disaster medical assistance, medical education, and medical informatics. The ability of communications satellites to offer communication channels and bandwidth on demand, connectivity to mobile, remote and under served regions, and global access will afford them a critical role for telemedicine applications within the National and Global Information Infrastructure (NII/GII). The importance that communications satellites will have in telemedicine applications within the NII/GII the differences in requirements for NII vs. GII, the major issues such as interoperability, confidentiality, quality, availability, and costs, and preliminary conclusions for future usability based on the review of several recent trails at national and global levels are presented.

Zuzek, J. E.↗

NASA NTRS2001

Hyperspectral Technology Transfer to the US Department of Interior: Summary of Results of the NASA/DOI Hyperspectral Technology Transfer Project

In 1997 the Office of Biological Informatics and Outreach (OBIO), Biological Resources Division, US Geological Survey and NASA, Office of Earth Science (OES), initiated a coordinated effort for applying Airborne Visible and Infrared Imaging Spectrometer (AVIRIS) data and analysis, as a technology transfer project, to critical DOI environmental issues in four study sites throughout the United States. This work was accomplished by four US Department of the Interior (DOI) study teams with support from NASA/OES principal investigators and the Office of Earth Science programs. The studies, including personnel, objectives, background, project plans, and milestones were documented in a project website at . This report summarizes the final outcomes of the project, detailing accomplishments, lessons learned, and benefits realized to NASA, the US Geological Survey, and the participating DOI bureaus.

Root, Ralph↗

NASA NTRS2001

The NASA astrobiology program

The new discipline of astrobiology addresses fundamental questions about life in the universe: "Where did we come from?" "Are we alone in the universe?" "What is our future beyond the Earth?" Developing capabilities in biotechnology, informatics, and space exploration provide new tools to address these old questions. The U.S. National Aeronautics and Space Administration (NASA) has encouraged this new discipline by organizing workshops and technical meetings, establishing a NASA Astrobiology Institute, providing research funds to individual investigators, ensuring that astrobiology goals are incorporated in NASA flight missions, and initiating a program of public outreach and education. Much of the initial effort by NASA and the research community was focused on determining the technical content of astrobiology. This paper discusses the initial answer to the question "What is astrobiology?" as described in the NASA Astrobiology Roadmap.

Extraterrestrial Environment↗

NASA NTRS2001

Once we know all the radiobiology we need to know, how can we use it to predict space radiation risks and achieve fame and fortune?

It has been over 40 years since occupational radiation exposures to NASA's astronauts began and more than 300 individuals have been exposed to low and intermediate doses of trapped protons and galactic cosmic rays (GCR). The International Space Station (ISS) will add substantially to this number and significantly increase average lifetime doses. We review these exposures in this report. After many years of investigation, the method used to assess risk have not changed significantly. However, molecular biology and genetics have made enormous progress in establishing the mechanisms of cancer formation, damage to the central nervous system, and individual variation in sensitivity to radiation. We discuss critical questions and possible new approaches to the prediction of risk from space radiation exposures. Experimental models can lead to testable theories that along with extensive biophysical and informatics approaches, will lead to fame and fortune by allowing for accurate projections of astronaut risks and for the development of biological countermeasures.

NASA Center JSC↗

NASA NTRS2004

NASA Johnson Space Center Usability Testing and Analysis Facility (UTAF) Overview

The Usability Testing and Analysis Facility (UTAF) is part of the Space Human Factors Laboratory at the NASA Johnson Space Center in Houston, Texas. The facility provides support to the Office of Biological and Physical Research, the Space Shuttle Program, the International Space Station Program, and other NASA organizations. In addition, there are ongoing collaborative research efforts with external businesses and universities. The UTAF provides human factors analysis, evaluation, and usability testing of crew interfaces for space applications. This includes computer displays and controls, workstation systems, and work environments. The UTAF has a unique mix of capabilities, with a staff experienced in both cognitive human factors and ergonomics. The current areas of focus are: human factors applications in emergency medical care and informatics; control and display technologies for electronic procedures and instructions; voice recognition in noisy environments; crew restraint design for unique microgravity workstations; and refinement of human factors processes. This presentation will provide an overview of ongoing activities, and will address how the projects will evolve to meet new space initiatives.

Whitmore, M.↗

NASA NTRS2005

Issues in the analysis of oligonucleotide tiling microarrays for transcript mapping

Traditional microarrays use probes complementary to known genes to quantitate the differential gene expression between two or more conditions. Genomic tiling microarray experiments differ in that probes that span a genomic region at regular intervals are used to detect the presence or absence of transcription. This difference means the same sets of biases and the methods for addressing them are unlikely to be relevant to both types of experiment. We introduce the informatics challenges arising in the analysis of tiling microarray experiments as open problems to the scientific community and present initial approaches for the analysis of this nascent technology.

Review↗

NASA NTRS2004

NASA Johnson Space Center Usability Testing and Analysis Facility (WAF) Overview

Whitmore, M.↗

NASA NTRS2006

IMMR Phase 1 Prototyping Plan Inputs

This viewgraph presentation reviews the phase I plan of the prototype of the IMMR by the Multilateral Medical Operations Panel (MMOP) Medical Informatics & Technology (MIT) Working Group. It reviews the Purpose of IMMR Prototype Phase 1 (IPP1); the IPP1 Plan Overview, the IMMR Prototype Phase 1 Plan for PDDs and MIC and MIC-DDs, Plan for MICs, a nd the IPP1 objectives

Vowell, C. W.↗