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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 OSTI2024

Centralized Interactive Phenomics Resource: an integrated online phenomics knowledgebase for health data users

Development of clinical phenotypes from electronic health records (EHRs) can be resource intensive. Several phenotype libraries have been created to facilitate reuse of definitions. However, these platforms vary in target audience and utility. Here, we describe the development of the Centralized Interactive Phenomics Resource (CIPHER) knowledgebase, a comprehensive public-facing phenotype library, which aims to facilitate clinical and health services research. The platform was designed to collect and catalog EHR-based computable phenotype algorithms from any healthcare system, scale metadata management, facilitate phenotype discovery, and allow for integration of tools and user workflows. Phenomics experts were engaged in the development and testing of the site. The knowledgebase stores phenotype metadata using the CIPHER standard, and definitions are accessible through complex searching. Phenotypes are contributed to the knowledgebase via webform, allowing metadata validation. Data visualization tools linking to the knowledgebase enhance user interaction with content and accelerate phenotype development. The CIPHER knowledgebase was developed in the largest healthcare system in the United States and piloted with external partners. The design of the CIPHER website supports a variety of front-end tools and features to facilitate phenotype development and reuse. Health data users are encouraged to contribute their algorithms to the knowledgebase for wider dissemination to the research community, and to use the platform as a springboard for phenotyping. CIPHER is a public resource for all health data users available at https://phenomics.va.ornl.gov/ which facilitates phenotype reuse, development, and dissemination of phenotyping knowledge.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Requirements for Cataloging Hanford Geophysical Datasets

Environmental management activities at the Hanford Site produce extensive data about site conditions, contaminants, cleanup, and more. Managing and archiving that data requires a high degree of collaboration among site contractors and a high level of awareness by project managers and staff. Part of that effort is developing a Hanford Environmental Information and Data Index (HEIDI) to organize the data and maximize its value by making it findable and available for reuse. The objective is to catalog the disparate data sets collected to address the evolving needs of planning, executing, and documenting cleanup over several decades up to the present day, including links to active data sources when available. A properly implemented data catalog makes finding environmental datasets related to an area or theme a routine, reliable process, without requiring the searcher to have special knowledge that a data set exists and where it may be stored. In this project, a working group, including the U.S. Department of Energy, the Hanford Site contractors, and Pacific Northwest National Laboratory staff, identified needs and requirements for handling complex site data. Geophysical data was chosen as a test case because it can be large and complex and often involves multiple processing steps to extract the information incorporated into deliverables. The ability to document those steps was one of the requirements identified for the catalog. In addition to developing requirements, other activities included selecting a metadata schema and initial testing with the objective of determining whether the workflow and capabilities of selected data catalog software platforms were sufficient to implement and impose the identified requirements. This initial testing involved running the default catalog instance using the software platform of interest and altering the configuration to achieve each requirement, if possible. Where configuration alone was insufficient, the possibility of modifying the software by changing the code was examined, but not implemented. A follow-on task is planned to reprogram the code as necessary to implement requirements in a prototype catalog.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

DOE Office of Scientific and Technical Information (OSTI) Artificial Intelligence and Machine Learning

The Department of Energy (DOE) Office of Scientific and Technical Information (OSTI) established its artificial intelligence (AI) team in the summer of 2019. The AI Team's work and research in this space are new endeavors for OSTI; identifying the appropriate areas of research and investigation are priorities for the team and will ensure results and products that support OSTI and the collection, preservation, and dissemination of R&D results. To support OSTI’s strategic plan, the AI Team has started an assessment of the current R&D results corpus (e.g., metadata and full text) collected through ingest products such as E-Link and DOE CODE and disseminated through OSTI.GOV and other discovery applications. This presentation will present applied AI and Machine Learning (ML) approaches to assess and address data challenges and discuss how these data challenges are being evaluated to establish a comprehensive corpus of R&D results, support the reuse of R&D results and its data, and extend these findings to the broader DOE community. This presentation can be presented live or via a recorded presentation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

Data on Cu- and Ni-Si-Mn-rich solute clustering in a neutron irradiated austenitic stainless steel

The data presented in this article is supplementary to the research article “Phase instabilities in austenitic steels during particle bombardment at high and low dose rates” (Levine et al.). Needle-shaped samples were prepared with focused ion beam milling from a 304L stainless steel that was irradiated with fast neutrons (E 0.1 MeV) in the BOR-60 reactor at 318 °C to 47.5 dpa. Atom probe tomography (APT) experiments in voltage mode were then conducted on a Cameca LEAP 5000X HR. Atom position, range, and mass spectrum files after reconstruction with Cameca’s IVAS software are included. Cu- and Ni-Si-Mn-rich solute nanoclusters were identified and analyzed using the Open Source Characterization of APT Reconstructions (OSCAR) program. Python code for OSCAR, information on the program’s underlying algorithm, and sample output files are provided. A proximity histogram of a Ni-Si-Mn-rich cluster and a 1D density/solute concentration profile of a Cu-rich cluster are given to demonstrate OSCAR’s analytical functionalities. The provided APT dataset is valuable for benchmarking phase instabilities in neutron-irradiated austenitic stainless steels that occur at high doses. The OSCAR program can be reused to process other APT data sets where solute nanoclustering is of interest.

42 ENGINEERING↗
DOE OSTI2026

SetGo: Metadata Readiness for Scientific AI Datasets

Scientific datasets intended for AI use require both computational readiness for model training and metadata readiness for discovery, sharing, and reuse. The Readiness Engine for Data Integration (REDI) addresses computational readiness, but no corresponding tool evaluates whether a dataset’s metadata are sufficiently complete, governed, and standards-compliant for publication and agent-based consumption. Existing FAIR assessors operate only on published repository records, and no single system covers FAIR compliance, licensing, provenance, governance, reproducibility, and catalog readiness together. We present SetGo, an open-source Python toolkit that assesses and repairs metadata readiness across these six dimensions before a dataset is published or archived. Applied to four scientific corpora, SetGo surfaces deficiencies that general-purpose tools do not detect: ERA5 climate metadata scores 4% on ACDD 1.3 compliance; materials datasets fail OPTIMADE species-definition requirements; and PDB-derived proteomics data carries licensing terms incompatible with standard SPDX identifiers. Guided enrichment raises overall FAIR scores from 52–57% to 81–91%, and a single setgo publish command pushes to Hugging Face Hub, CKAN, or OpenMetadata with ML Commons Croissant 1.0 metadata sidecars. To support interactive and automated workflows, SetGo integrates with coding agents powered by large language models (LLMs) through a /setgo skill that enables natural-language execution of the full assess–enrich–publish loop, with user involvement limited to supplying missing metadata values.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗
DOE OSTI2025

Predicting Initial Trans-Membrane Pressure for Optimized Operations in UF Unit Using Random Forest

With the growing scarcity of freshwater, innovative process design mechanisms like Reverse Osmosis (RO) are increasingly gaining attention among water treatment utilities to address the rising demand. Ensuring reliable water production necessitates efficient resource utilization, minimizing downtime in (ultra-filtration) UF systems. Recent advancements in machine learning (ML) have enabled the development of accurate data-driven models for Model Predictive Control (MPC), often requiring minimal prior knowledge of underlying physical processes. In this study, we present predictive regression models based on Random Forest (RF) and Auto-Regressive (AR) approaches to forecast the initial Trans-Membrane Pressure (TMP) for each filtration cycle in data generated by Direct Potable Reuse (DPR) systems. The proposed RF-based model demonstrates superior performance compared to baseline methods, including historical mean, Last Observation Carried Forward (LOCF), and naïve AR models, across various forecasting horizons in terms of root mean square error (RMSE) metric. To evaluate how different classes of process variables contribute to TMP dynamics over time, we examine the feature importance of independent covariates across multiple forecast horizons. This analysis provides insight into the temporal relevance of operational and sensor-derived features, guiding control and monitoring strategies. Additionally, the impact of hyperparameter tuning on TMP prediction performance is studied for both direct and recursive RF modelling approaches across increasing forecast horizons. Accurate prediction of initial TMP is critical for optimizing RO operations, as it enables the development of robust modelling frameworks by accurately estimating membrane fouling trends, thereby enhancing process efficiency and long-term reliability. The demonstrated efficacy of the RF-based approach highlights its potential as a tool for real-time decision-making in water treatment systems, paving the way for advanced process optimization and sustainable water resource management.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗
DOE OSTI2025

Predicting Initial Trans-Membrane Pressure for Optimized Operations in UF Unit Using Random Forest

With the growing scarcity of freshwater, innovative process design mechanisms like Ultra-filtration(UF) units are increasingly gaining attention among water treatment utilities to address the rising demand. Ensuring reliable water production necessitates efficient resource utilization, minimizing downtime in UF systems. Recent advancements in machine learning (ML) have enabled the development of accurate data-driven models for Model Predictive Control (MPC), often requiring minimal prior knowledge of underlying physical processes. In this study, we present predictive regression models based on Random Forest (RF) and Auto-Regressive (AR) approaches to forecast the initial Trans-Membrane Pressure (TMP) for each filtration cycle in data generated by Direct Potable Reuse (DPR) systems. The proposed RF-based model demonstrates superior performance compared to baseline methods, including historical mean, Last Observation Carried Forward (LOCF), and naïve AR models, across various forecasting horizons in terms of root mean square (RMSE) metric. Accurate prediction of initial TMP is critical for optimizing CCRO operations, as it enables the development of robust modelling frameworks that enhance process efficiency and reliability. The demonstrated efficacy of the RF-based approach highlights its potential as a tool for real-time decision-making in water treatment systems, paving the way for advanced process optimization and sustainable water resource management.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗
DOE OSTI2023

PNNL DataHub NIAID Program Project: Modeling Host Responses to Understand Severe Human Virus Infections, Multi-Omic Viral Dataset Catalog Collection

The National Institute of Allergy and Infectious Diseases (NIAID) "Modeling Host Responses to Understand Severe Human Virus Infections" program project was a highly integrated and comprehensive systems biology research core, funded by the National Institute of Health (U19AI106772) from 2013-06-01 to 2018-05-31, investigating the complex host response to category A, B, and C priority pathogen infections. Resulting project deliverables include an extensive comprehensive collections of linked primary and secondary transformation viral experimental infection data. Here we provide a never before released comprehensive infectious disease collection of primary and secondary transformation multi-Omics data profiling a series of priority pathogen primary experimental studies for enhanced open access to viral Omics lifecycle datasets and project metadata. Using a highly integrated and multidisciplinary approach, linked primary data and metadata supporting secondary normalization datasets, provide critical information necessary for research reproducibility and long-term preservation. Enabling on-demand data access for research community consumption and developer reuse, serves to support new mechanistic insights and discoveries into host-pathogen interactions for aiding future biohazard data preparedness efforts in emergency response to global health crises involving viral infection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Effectiveness and predictability of in-network storage cache for Scientific Workflows

Large scientific collaborations often have multiple scientists accessing the same set of files while doing different analyses, which create repeated accesses to the large amounts of shared data located far away. These data accesses have long latency due to distance and occupy the limited bandwidth available over the wide-area network. To reduce the wide-area network traffic and the data access latency, regional data storage caches have been installed as a new networking service. To study the effectiveness of such a cache system in scientific applications, we examine the Southern California Petabyte Scale Cache for a high-energy physics experiment. By examining about 3TB of operational logs, we show that this cache removed 67.6% of file requests from the wide-area network and reduced the traffic volume on wide-area network by 12. 3TB (or 35.4%) an average day. The reduction in the traffic volume (35.4%) is less than the reduction in file counts (67.6%) because the larger files are less likely to be reused. Due to this difference in data access patterns, the cache system has implemented a policy to avoid evicting smaller files when processing larger files. We also build a machine learning model to study the predictability of the cache behavior. Tests show that this model is able to accurately predict the cache accesses, cache misses, and network throughput, making the model useful for future studies on resource provisioning and planning.

Sim, Caitlin↗
DOE OSTI2024

A global database of dissolved organic matter (DOM) concentration measurements in coastal waters (CoastDOM v1)

Abstract. Measurements of dissolved organic carbon (DOC), nitrogen (DON), and phosphorus (DOP) concentrations are used to characterize the dissolved organic matter (DOM) pool and are important components of biogeochemical cycling in the coastal ocean. Here, we present the first edition of a global database (CoastDOM v1; available at https://doi.org/10.1594/PANGAEA.964012, Lønborg et al., 2023) compiling previously published and unpublished measurements of DOC, DON, and DOP in coastal waters. These data are complemented by hydrographic data such as temperature and salinity and, to the extent possible, other biogeochemical variables (e.g. chlorophyll a, inorganic nutrients) and the inorganic carbon system (e.g. dissolved inorganic carbon and total alkalinity). Overall, CoastDOM v1 includes observations of concentrations from all continents. However, most data were collected in the Northern Hemisphere, with a clear gap in DOM measurements from the Southern Hemisphere. The data included were collected from 1978 to 2022 and consist of 62 338 data points for DOC, 20 356 for DON, and 13 533 for DOP. The number of measurements decreases progressively in the sequence DOC > DON > DOP, reflecting both differences in the maturity of the analytical methods and the greater focus on carbon cycling by the aquatic science community. The global database shows that the average DOC concentration in coastal waters (average ± standard deviation (SD): 182±314 µmol C L−1; median: 103 µmol C L−1) is 13-fold higher than the average coastal DON concentration (13.6±30.4 µmol N L−1; median: 8.0 µmol N L−1), which is itself 39-fold higher than the average coastal DOP concentration (0.34±1.11 µmol P L−1; median: 0.18 µmol P L−1). This dataset will be useful for identifying global spatial and temporal patterns in DOM and will help facilitate the reuse of DOC, DON, and DOP data in studies aimed at better characterizing local biogeochemical processes; closing nutrient budgets; estimating carbon, nitrogen, and phosphorous pools; and establishing a baseline for modelling future changes in coastal waters.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Transplatformer: translating toxicogenomic profiles between generations of platforms

Background Transcriptomic profiling technologies have advanced the analysis of biological and toxicological responses. However, substantial differences in probe design, dynamic range, gene coverage, and preprocessing pipelines across platforms introduce artifacts that limit cross-study integration and hinder the reuse of historical datasets. We aim to develop computational methods for accurate cross-platform translation to maximize the value of legacy resources. Results We present TransPlatformer a deep learning framework for translating gene expression profiles across heterogeneous toxicogenomics platforms. TransPlatformer employs a novel attention-based architecture to map high-dimensional fold-change vectors from legacy microarray technologies to current platforms. Models are trained and evaluated using DrugMatrix, spanning three technological generations. We investigate mixed-tissue, single-tissue, and cross-tissue training paradigms and benchmark performance against multilayer perceptron and matrix-completion baselines. In mixed-tissue training, TransPlatformer achieves a greater than 50% reduction in mean absolute error (0.043 vs. 0.09) and nearly doubles Pearson correlation ( ≈ 0.71 vs. 0.37) relative to baseline methods. Importantly, TransPlatformer preserves rare but biologically meaningful over- and under-expressed signals, with mean absolute error below 0.22. Single-tissue models yield further improvements for well-represented organs, such as a 10% reduction in liver mean absolute error, while underscoring the need for data augmentation strategies in low-sample tissues.ra Conclusions TransPlatformer provides an effective and scalable computational solution for cross-platform transcriptomic translation. By enabling biologically faithful harmonization of gene expression data, the proposed approach facilitates the reuse of legacy toxicogenomics datasets, enhances downstream biomarker discovery, and supports more reproducible predictive modeling in toxicology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

GPU cache management based on locality type detection

Wavefront loading in a processor is managed and includes monitoring a selected wavefront of a set of wavefronts. Reuse of memory access requests for the selected wavefront is counted. A cache hit rate in one or more caches of the processor is determined based on the counted reuse. Based on the cache hit rate, subsequent memory requests of other wavefronts of the set of wavefronts are modified by including a type of reuse of cache lines in requests to the caches. In the caches, storage of data in the caches is based on the type of reuse indicated by the subsequent memory access requests. Reused cache lines are protected by preventing cache line contents from being replaced by another cache line for a duration of processing the set of wavefronts. Caches are bypassed when streaming access requests are made.

Zhang, Xianwei↗
DOE OSTI2026

RC-SFA Data Management Templates and Guidance for Standardized, Reusable AI-Ready Data Packages

This data package provides templates and supporting documentation developed by the River Corridor Science Focus Area (RC-SFA; https://www.pnnl.gov/projects/river-corridor) to communicate its approach to managing and publishing AI-ready data. The package is intended to help data users and data producers understand the structures, metadata practices, and quality-control approaches that support consistent, reusable, and machine-actionable data products across RC-SFA studies. Rather than focusing on a single experimental dataset, this package documents the data management framework used to make RC-SFA data easier to find, ingest, navigate, and interpret. The materials in this package reflect RC-SFA practices for standardized data package organization, including the use of a human- and machine-readable README, file-level metadata, data dictionaries, descriptive file naming, method identifiers, and automated and review-based quality assurance procedures. Together, these components illustrate how RC-SFA extends FAIR data principles toward AI-readiness by prioritizing deep metadata, consistency across data packages, and support for informed downstream reuse by both humans and computational tools. This dataset is comprised of (1) readme; (2) presentation slides with an overview of RC-SFA approach and guidance; (3) document of RC-SFA best practices; (4) data dictionary (dd); (5) file level metadata (flmd); and a subfolder containing templates for dd and flmd. All files are .csv and .pdf. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About.

AI-readiness↗
DOE OSTI2023

Lawrence Livermore National Laboratory Experimental Test Site, Site 300: Soil Study Institutional Review Board #1081 Soil Sampling and Analysis Plan

This Soil Sampling and Analysis Plan (SAP) was prepared by the Environmental Functional Area/Technical Services Department (TSD) of the Environment, Safety & Health (ES&H) Directorate for the Project Management Office (PMO) to collect soil quality data at an area located at Lawrence Livermore National Laboratory’s (LLNL’s) Experimental Test Site, Site 300 (Site 300) (project) (Figures 1 and 2). The purpose of the project is to determine the chemical and radiological quality of soil in the project area to support feasibility and design of future improvements. This SAP identifies chemicals of concern and describes the procedures for collection and analysis of environmental samples, and evaluation of analytical data (chemical and radiological) to determine the reuse potential of shallow soil at the project area. This SAP follows the criteria established in LLNL’s Soils Screening and Management Plan (SSMP) (LLNL 2022), which is consistent with U.S. Environmental Protection Agency (EPA) guidance for developing Data Quality Objectives for environmental data (EPA 2006) and the Multi-Agency Radiation Survey and Site Investigation Manual (MARSSIM) guidance (U.S. NRC, U.S. EPA, U.S. DOE, U.S. DOD 2000). The scope of this SAP is based on preliminary design information provided by PMO.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

The Surface-Topography Challenge: A Multi-Laboratory Benchmark Study to Advance the Characterization of Topography

Surface performance is critically influenced by topography in virtually all real-world applications. The current standard practice is to describe topography using one of a few industry-standard parameters. The most commonly reported number is Ra, the average absolute deviation of the height from the mean line (at some, not necessarily known or specified, lateral length scale). However, other parameters, particularly those that are scale-dependent, influence surface and interfacial properties; for example the local surface slope is critical for visual appearance, friction, and wear. The present Surface-Topography Challenge was launched to raise awareness for the need of a multi-scale description, but also to assess the reliability of different metrology techniques. In the resulting international collaborative effort, 153 scientists and engineers from 64 research groups and companies across 20 countries characterized statistically equivalent samples from two different surfaces: a “rough” and a “smooth” surface. The results of the 2088 measurements constitute the most comprehensive surface description ever compiled. We find wide disagreement across measurements and techniques when the lateral scale of the measurement is ignored. Consensus is established through scale-dependent parameters while removing data that violates an established resolution criterion and deviates from the majority measurements at each length scale. Our findings suggest best practices for characterizing and specifying topography. The public release of the accumulated data and presented analyses enables global reuse for further scientific investigation and benchmarking.

42 ENGINEERING↗
DOE OSTI2026

VirJenDB: a FAIR (meta)data and bioinformatics platform for all viruses

High-throughput sequencing has generated an unprecedented volume of data. However, researcher-submitted data in repositories requires extensive curation and quality control for reuse. These tasks are hindered by the multiplicity of repositories, the sheer volume of the data, and the complexity of virus (meta)data curation. To address these challenges, VirJenDB offers a user-friendly platform to facilitate versioned, community-driven curation, and ontology development. Virus sequences were ingested from 16 sources, including ~200 fields of metadata or standards, covering taxonomy, sample, and host information. Up to 85 metadata fields have undergone at least one round of curation, and are linked to 15.4 million virus sequences, with 88 % from those infecting eukaryotes and the remaining infecting prokaryotes. Subsets were created, including a novel collection of 0.91 million viral operational taxonomic unit (vOTU) sequences across all viruses, while keeping the original sequences from each vOTU to facilitate downstream analyses, e.g. sequence variation. The VirJenDB web portal (https://www.virjendb.org) provides HTTPS and Application Programming Interface (API) access to the sequence datasets and metadata, offering a search engine, filtering, download, visualizations, and documentation. VirJenDB aims to connect the phage and eukaryotic virus research communities by supporting webtool integration, meta-analyses, and metadata schema extensions.

Saghaei, Shahram↗
DOE OSTI2022

Williston Basin Carbon Ore, Rare Earth, and Critical Minerals (CORE-CM) Program

The U.S. Department of Energy’s Office of Fossil Energy awarded 13 CORE-CM programs as part of the CORE-CM Initiative, designed to develop the technology and upstream and midstream supply chains to extract rare-earth elements (REEs) and critical minerals (CMs) from the nation’s coal supplies. The intent is to catalyze regional economic growth and job creation while strengthening the use of domestic resources. The Williston Basin CORE-CM Program aims to drive the expansion and transformation of coal and coal-based resource usage within the Williston Basin to produce REEs, CMs, and nonfuel carbon-based products (CBPs). The work constitutes Phase 1 of a long-term program. The objectives of Phase 1 are to identify the existing knowledge base and gaps and to develop a series of assessments/plans, including an initial basinal assessment; a characterization and data acquisition plan; a waste stream reuse plan; a basinal strategies assessment for infrastructure, industries, and business; a technology assessment, development, and field testing plan; a technology innovation center plan(s); and a stakeholder outreach and education plan. The goal of this project is to initiate the development of a new industry in the resource-rich Williston Basin that will catalyze economic growth and job creation through a coalition team of private industry, university, and state, local, and federal government entities. A coalition team of nearly 30 private industry, university, and state, local, and federal government partners was formed for this program. Partners include the University of North Dakota Energy & Environmental Research Center, Institute for Energy Studies, and Nistler College; North Dakota State University; Montana Tech University; Pacific Northwest National Laboratory; Critical Materials Institute; North Dakota Geological Survey; South Dakota Geological Survey; U.S. Geological Survey; North American Coal Corporation; BNI Energy; Basin Electric Power Cooperative; Minnkota Power Cooperative; and many more.

Kay, John P.↗