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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

INTEGRATION OF DATA ANALYTICS WITH SYSTEM HEALTH PROGRAMS

Industry equipment reliability and asset management programs are essential elements that help ensure the safe and economical operation of nuclear power plants. The effectiveness of these programs is addressed in several industry developed and regulatory programs. However, these programs have proven to be labor intensive and expensive. There is an opportunity to significantly enhance the collection, analysis, and use of this information to provide more cost-effective plant operation. Additionally, there is an acute industry need to leverage advanced technology to reduce costs and improve operational effectiveness. The goal of this paper is to provide effective and efficient analytical methods and tools to support risk-informed decisions for the equipment reliability and asset management programs at nuclear power plants. This is accomplished by creating a direct bridge between component health/lifecycle data and decision making (e.g., maintenance scheduling and project prioritization). Here we are supporting typical system engineer decisions regarding maintenance activity scheduling and component ageing management. This is performed in a risk-informed context where herein the term “risk” is broadly constructed to include both plant reliability and economics. This framework combines data analytics tools to analyze equipment reliability data with risk-informed methods designed to support system engineer decisions (e.g., maintenance and replacement schedules, optimal maintenance posture) in a customizable workflow. A challenge is that the structure of this workflow strongly depends on the decision that needs to be made, the type of data available, and the constraints that need to be considered. Current methods are designed to provide specific answers to specific problems; however, these methods might prove to be inadequate even when problem settings slightly change (e.g., different types of requirements, additional dependencies between system reliability and economics). We tackled this challenge by designing framework in a flexible and modular fashion such that the user can assemble and customize his/her own workflow that integrates SSC economic lifecycle models (e.g., maintenance and replacement costs), system reliability models, and optimization methods.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Performance Evaluation of Vertical Federated Machine Learning Against Adversarial Threats on Wide-Area Control System: Preprint

Federated machine learning (FL) is gaining significant popularity to develop cybersecurity solutions in power grids because of its advanced capability to support decentralized data handing at local devices, its privacy preservation, and its low-bandwidth requirement. However, the evolving adversarial machine learning (AML) threats raise significant concerns for the cybersecurity of FL architectures. The FL-based split neural network (SplitNN) achieves high performance through the decentralized training of local neural network models while preserving data privacy across multiple entities. In this paper, we propose a methodology for evaluating the performance of a vertical FLbased anomaly detector against different types of AML attacks, including denial-of-service attacks, adversarial data injection attacks, and replay attacks on the trained local models deployed in the grid network. For a case study, we consider the modified IEEE 13-bus system, and we develop SplitNN-based binary and multiclass classification models to detect, locate, and identify different types of data integrity attacks on the volt-watt control with two pooling layers: maximum pooling and AvgPool. Our experimental results, computed through performance metrics, reveal that the severity of these AML attacks varies with the integrated pooling mechanism, the type of classification model, and the nature of the cyberattack. Further, the AML attacks negatively impacted the prediction time per sample for the pretrained SplitNN during the online testing.

adversarial threats↗
DOE OSTI2021

Diagnostic assessment of reservoir response to fracturing: a case study from Hydraulic Fracturing Test Site (HFTS) in Midland Basin

Abstract This paper outlines a data collection and diagnostics case study involving multiple horizontal shale wells. We look at well production profiles using rate transient analysis, differences in near wellbore complexity, geologic variations within the area of interest, as well as compositional differences in the rocks based on cores obtained from within the stimulated reservoir. The Hydraulic Fracturing Test Site is a multi-well experiment involving stimulation of unconventional shale wells in the southeastern Midland portion of the Permian Basin. The targeted formations include both the upper as well as the middle Wolfcamp formations, also referred alternatively as Wolfcamp A and Wolfcamp B. Data integration and analysis shared in this paper help us understand the various geologic controls impacting well productivity, particularly the wide variance observed between the Wolfcamp A and Wolfcamp B formations. Rate transient analysis indicates similar system permeabilities for stimulated wells. However, we observe higher effective fracture half-lengths for upper Wolfcamp wells. Using observations from 3D seismic interpretations (such as pad scale faults) as well as petrophysical and image log data, we highlight the substantial differences in stimulation as we move along the well laterals from the heel toward the toe sections. These differences are further reconciled with observations from zones with high data density at the core locations through stimulated rock, as well as independent data such as microseismic emissions. At the test site, Wolfcamp A was found to be relatively quartz rich with significant heterogeneity whereas Wolfcamp B is richer in clay and organic content. This impacts the geomechanical characteristics of the rock mass with much higher natural fracture density in the shallower interval. Thus, the fracture growth is more uniform in the deeper interval and more heterogeneous with branching likely in upper interval. Increased complexity also leads to consistently better productivity from the wells in the shallower interval as demonstrated from RTA results. This case study is unique because it provides valuable insights from actual sampling of the stimulated zones in hydraulically fractured wells and helps understand impact of various factors that contribute toward variability in well production. The findings from this study provides insights into need for optimization of completion designs in the various Wolfcamp landing zones, such as optimization of cluster or fracture spacing in various Wolfcamp intervals. In addition, it provides a useful template for data collection and research direction in future field test sites of similar nature in unconventional reservoirs.

Energy & Fuels↗
NASA NTRS1987

Spatial data software integration - Merging CAD/CAM/mapping with GIS and image processing

The integration of CAD/CAM/mapping with image processing using geographic information systems (GISs) as the interface is examined. Particular emphasis is given to the development of software interfaces between JPL's Video Image Communication and Retrieval (VICAR)/Imaged Based Information System (IBIS) raster-based GIS and the CAD/CAM/mapping system. The design and functions of the VICAR and IBIS are described. Vector data capture and editing are studied. Various software programs for interfacing between the VICAR/IBIS and CAD/CAM/mapping are presented and analyzed.

Logan, Thomas L.↗
NASA NTRS2006

A-Train Data Depot: Integrating and Visualizing Atmospheric Measurements Along the A-Train Tracks

The succession of US and international satellites that follow each other, seconds to minutes apart, across the local afternoon equator crossing is called the ATrain. The A-Train consists of the following satellites, in order of equator crossing: OCO, EOS Aqua, CloudSat, CALIPSO, PARASOL, and EOS Aura. Flying in such formation increases the number of observations, validates observations, and enables coordination between science observations, resulting in a more complete virtual science platform (Kelly, 2000) The goal of this project is to create the first ever A-Train virtual data portal/center, the A-Train Data Depot, to process, archive, access, visualize, analyze and correlate distributed atmosphere measurements from various A-Train instruments along A-Train tracks. The A-Train Data Depot (ATDD) will enable the free movement of remotely located A-Train data so that they are combined to create a consolidated vertical view of the Earth s Atmosphere along the A-Train tracks. Once the infrastructure of the ATDD is in place, it will be easily evolved to serve data from all A-Train data measurements: one stop shopping. The innovative approach of analyzing and visualizing atmospheric profiles along the platforms track (i.e., time) will be accommodated by reusing the GSFC Atmospheric Composition Data and Information Services Center (ACDISC) visualization and analysis tool, GIOVANNI, existing data reduction tools, on-line archwing for fast data access, and Cooperative Institute for Research in the Atmosphere (CRA) data co-registration tools. Initial measurements utilized include CALIPSO lidar backscatter, CloudSat radar reflectivity, clear air relative humidity, water vapor and temperature from AIRS, and cloud properties and aerosols from both MODIS. This will be followed by associated measurements from MLS, OMI, HIRDLS, and TES. Given the independent nature of instrument/platform development, the ATDD project has been met with many interesting challenges that, once resolved, will provide a much greater understanding of the relative flight dynamics and data co-registration of the suite of A-Train instruments, thus greatly increasing the accuracy of A-Train data analysis. Some of these challenges will be discussed. The project s resulting visualizations and analysis illustrate the importance of managing data so that measurements from various missions can be combined to enhance the understanding of the atmosphere. A-Train data management coordination, as performed here, is extremely significant in facilitating the A-Train science of clouds, precipitation, aerosol and chemistry.

Kempler, Steven↗
NASA NTRS2006

A-Train Data Depot: Integrating, Visualizing, and Extracting Cloudsat, CALIPSO, MODIS, and AIRS Atmospheric Measurements Along the A-Train Tracks

The succession of US and international Earth observing satellites that follow each other, seconds to minutes apart, across the local afternoon equator crossing is called the ATrain. The A-Train consists of the following satellites, in order of equator crossing: OCO, EOS Aqua, CloudSat, CALIPSO, PARASOL, and EOS Aura. Flying in such formation increases the number of observations, validates observations, and enables coordination between science observations, resulting in a more complete virtual science platform (Kelly, 2000). The goal of this project is to create the first ever A-Train virtual data portal/center, the A-Train Data Depot (ATDD), to process, archive, access, visualize, analyze and correlate distributed atmosphere measurements from various A-Train instruments along A-Train tracks. The ATDD will enable the free movement of remotely located A-Train data so that they are combined to create a consolidated vertical view of the Earth's Atmosphere along the A-Train tracks. Once the infrastructure of the ATDD is in place, it will be easily evolved to serve data from all A-Train data measurements: one stop shopping. The innovative approach of analyzing and visualizing atmospheric profiles along the platforms track (i.e., time) will be accommodated by reusing the GSFC Atmospheric Composition Data and Information Services Center (ACDISC) visualization and analysis tool, GIOVANNI, existing data reduction tools, on-line archiving for fast data access, access to remote data without unnecessary data transfers, and data retrieval by users finding data desirable for further study. Initial measurements utilized include CALIPSO lidar backscatter, CloudSat radar reflectivity, clear air relative humidity, water vapor and temperature from AIRS, and cloud properties and aerosols from both MODIS. This will be foilowed by associated measurements from TVILS, =MI, HIRDLS, sad TES. Given the independent nature of instrumentlplatform development, the ATDD project has been met with many interesting challenges that, once resolved, will provide a much greater understanding of the relative flight dynamics and data co-registration of the suite of A-Train instruments, thus greatly increasing the accuracy of A-Train data analysis. Some of these challenges will be illustrated and discussed. The project's early visualizations and analysis efforts illustrate the importance of managing data so that measurements from various missions can be combined to enhance the understanding of the atmosphere. A-Train data management coordination, as performed here, is extremely significant in facilitating the A-Train science of clouds, precipitation, aerosol and chemistry.

Kempler, Steven↗
DOE OSTI2020

Optimization of Energy Flow through Synthetic Metabolic Modules and Regulatory Networks in a Model Photosynthetic Eukaryotic Microbe

Photosynthetic organisms have recently gained considerable attention for a role in development of renewable energy sources. Genome-enabled systems biology methods, coupled with functional and synthetic genomics, present opportunities to develop sustainable and economical applications such as fuel production within the next 10 to 15 years. However, optimization of light-driven metabolism for biomass or biofuel production will require a detailed systems biology understanding of photosynthetic processes and cellular metabolism. Genome-scale metabolic models (GEMs) are at the core of systems analysis of cellular processes and form a common organizational framework for analyses of data resulting from functional genomics experimental work and computational studies. Therefore, there is a clear demand for high quality photosynthetic model organisms and the appropriate computational tools that enable systems analysis of light-driven metabolism. Through research conducted we expanded the currently available repertoire of photosynthetic GEMs to include the commercially valuable model diatom Phaeoctylum tricornutum. Diatoms have a peculiar and distinct evolutionary footprint and represent a major eukaryotic lineage that is taxonomically and functionally distinct from green and red algae and vascular plants. Therefore, the true potential for light-driven metabolism aimed at biofuel production remains poorly understood at a systems level for a large subset of the global diversity of photosynthetic organisms. The metabolic capabilities of P. tricornutum were comparatively modeled with those from other photosynthetic groups in order to elucidate the occurrence of metabolic traits within and between phototrophs. Additionally, this research resulted in significant extension of the COnstraints Based Reconstruction and Analysis (COBRA) Toolbox to accommodate the crucial need for infrastructure required for ‘omics data integration and analysis in the context of genome-scale models. Therefore, the proposed research achieved two important goals. First, within the broad scope of photosynthetic organisms, we functionally compared and, as a result, identified cellular processes that require optimization in order to enable deployment as biofuel feedstock. Second, the proposed research resulted in development of key computational infrastructure, which can be further extended to other biological systems, that is currently lacking but necessary for multiple ‘omics data integration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Vision for Coupling Operation of US Fusion Facilities with HPC Systems and the Implications for Workflows and Data Management

The operation of large US Department of Energy (DOE) research facilities, like the DIII-D National Fusion Facility, results in the collection of complex multi-dimensional scientific datasets, both experimental and model-generated. In the future, it is envisioned that integrated data analysis coupled with large-scale high performance computing (HPC) simulations will be used to improve experimental planning and operation. Practically, massive data sets from these simulations provide the physics basis for generation of both reduced semi-analytic and machine-learning-based models. Storage of both HPC simulation datasets (generated from US DOE leadership computing facilities) and experimental datasets presents significant challenges. In this paper, we present a vision for a DOE-wide data management workflow that integrates US DOE fusion facilities with leadership computing facilities. Data persistence and long-term availability beyond the length of allocated projects is essential, particularly for verification and recalibration of artificial intelligence and machine learning (AI/ML) models. Because these data sets are often generated and shared among hundreds of users across multiple leadership computing facility centers, they would benefit from cross-platform accessibility, persistent identifiers (e.g. DOI, or digital object identifier), and provenance tracking. Here, the ability to handle different data access patterns suggests that a combination of low cost, high latency (e.g. for storing ML training sets) and high cost, low latency systems (e.g. for real-time, integrated machine control feedback) may be needed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1999

DMFS: A Data Migration File System for NetBSD

I have recently developed dmfs, a Data Migration File System, for NetBSD. This file system is based on the overlay file system, which is discussed in a separate paper, and provides kernel support for the data migration system being developed by my research group here at NASA/Ames. The file system utilizes an underlying file store to provide the file backing, and coordinates user and system access to the files. It stores its internal meta data in a flat file, which resides on a separate file system. Our data migration system provides archiving and file migration services. System utilities scan the dmfs file system for recently modified files, and archive them to two separate tape stores. Once a file has been doubly archived, files larger than a specified size will be truncated to that size, potentially freeing up large amounts of the underlying file store. Some sites will choose to retain none of the file (deleting its contents entirely from the file system) while others may choose to retain a portion, for instance a preamble describing the remainder of the file. The dmfs layer coordinates access to the file, retaining user-perceived access and modification times, file size, and restricting access to partially migrated files to the portion actually resident. When a user process attempts to read from the non-resident portion of a file, it is blocked and the dmfs layer sends a request to a system daemon to restore the file. As more of the file becomes resident, the user process is permitted to begin accessing the now-resident portions of the file. For simplicity, our data migration system divides a file into two portions, a resident portion followed by an optional non-resident portion. Also, a file is in one of three states: fully resident, fully resident and archived, and (partially) non-resident and archived. For a file which is only partially resident, any attempt to write or truncate the file, or to read a non-resident portion, will trigger a file restoration. Truncations and writes are blocked until the file is fully restored so that a restoration which only partially succeed does not leave the file in an indeterminate state with portions existing only on tape and other portions only in the disk file system. We chose layered file system technology as it permits us to focus on the data migration functionality, and permits end system administrators to choose the underlying file store technology. We chose the overlay layered file system instead of the null layer for two reasons: first to permit our layer to better preserve meta data integrity and second to prevent even root processes from accessing migrated files. This is achieved as the underlying file store becomes inaccessible once the dmfs layer is mounted. We are quite pleased with how the layered file system has turned out. Of the 45 vnode operations in NetBSD, 20 (forty-four percent) required no intervention by our file layer - they are passed directly to the underlying file store. Of the twenty five we do intercept, nine (such as vop_create()) are intercepted only to ensure meta data integrity. Most of the functionality was concentrated in five operations: vop_read, vop_write, vop_getattr, vop_setattr, and vop_fcntl. The first four are the core operations for controlling access to migrated files and preserving the user experience. vop_fcntl, a call generated for a certain class of fcntl codes, provides the command channel used by privileged user programs to communicate with the dmfs layer.

Studenmund, William↗
DOE OSTI2025

Metallic fuel transient fuel-cladding interface liquefaction model assessment platform enabled by integrating BISON with databases

A novel platform has been developed within the BISON fuel performance code to assess models of fuel-cladding interface liquefaction for sodium-cooled fast reactor (SFR) metallic fuels. Here, this platform is crucial because liquefaction at the fuel-cladding interface significantly impacts fuel performance and may compromise fuel pin integrity during transient events. To ensure accurate predictions, the platform integrates data collected during the Integral Fast Reactor (IFR) program, now archived in metallic fuel databases. This integration supports verification and validation (V&V) of the models in BISON. Leveraging the extensive US experience with metallic fuel liquefaction and the collections of preserved legacy data, the platform serves as a powerful tool for evaluating existing models and advancing the development of new ones.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2005

The Contribution of CEOP Data to the Understanding and Modeling of Monsoon Systems

CEOP has contributed and will continue to provide integrated data sets from diverse platforms for better understanding of the water and energy cycles, and for validaintg models. In this talk, I will show examples of how CEOP has contributed to the formulation of a strategy for the study of the monsoon as a system. The CEOP data concept has led to the development of the CEOP Inter-Monsoon Studies (CIMS), which focuses on the identification of model bias, and improvement of model physics such as the diurnal and annual cycles. A multi-model validation project focusing on diurnal variability of the East Asian monsoon, and using CEOP reference site data, as well as CEOP integrated satellite data is now ongoing. Preliminary studies show that climate models have difficulties in simulating the diurnal signals of total rainfall, rainfall intensity and frequency of occurrence, which have different peak hours, depending on locations. Further more model diurnal cycle of rainfall in monsoon regions tend to lead the observed by about 2-3 hours. These model bias offer insight into lack of, or poor representation of, key components of the convective and stratiform rainfall. The CEOP data also stimulated studies to compare and contrasts monsoon variability in different parts of the world. It was found that seasonal wind reversal, orographic effects, monsoon depressions, meso-scale convective complexes, SST and land surface land influences are common features in all monsoon regions. Strong intraseasonal variability is present in all monsoon regions. While there is a clear demarcation of onset, breaks and withdrawal in the Asian and Australian monsoon region associated with climatological intraseasonal variabillity, it is less clear in the American and Africa monsoon regions. The examination of satellite and reference site data in monsoon has led to preliminary model experiments to study the impact of aerosol on monsoon variability. I will show examples of how the study of the dynamics of aerosol-water cycle interactions in the monsoon region, can be best achieved using the CEOP data and modeling strategy.

Lau, William K. M.↗
NASA NTRS2005

The contribution of CEOP data to the understanding and modeling of monsoon systems

CEOP has contributed and will continue to provide integrated data sets from diverse platforms for better understanding of the water and energy cycles, and for validating models. In this talk, I will show examples of how CEOP has contributed to the formulation of a strategy for the study of the monsoon as a system. The CEOP data concept has led to the development of the CEOP Inter-Monsoon Studies (CIMS), which focuses on the identification of model bias, and improvement of model physics such as the diurnal and annual cycles. A multi-model validation project focusing on diurnal variability of the East Asian monsoon, and using CEOP reference site data, as well as CEOP integrated satellite data is now ongoing. Similar validation projects in other monsoon regions are being started. Preliminary studies show that climate models have difficulties in simulating the diurnal signals of total rainfall, rainfall intensity and frequency of occurrence, which have different peak hours, depending on locations. Further more model diurnal cycle of rainfall in monsoon regions tend to lead the observed by about 2-3 hours. These model bias offer insight into lack of, or poor representation of key components of the convective,and stratiform rainfall. The CEOP data also stimulated studies to compare and contrasts monsoon variability in different parts of the world. It was found that seasonal wind reversal, orographic effects, monsoon depressions, meso-scale convective complexes, SST and land surface land influences are common features in all monsoon regions. Strong intraseasonal variability is present in all monsoon regions. While there is a clear demarcation of onset, breaks and withdrawal in the Asian and Australian monsoon region associated with climatological intraseasonal variability, it is less clear in the American and Africa monsoon regions. The examination of satellite and reference site data in monsoon has led to preliminary model experiments to study the impact of aerosol on monsoon variability. I will show examples of how the study of the dynamics of aerosol-water cycle interactions in the monsoon region, can be best achieved using the CEOP data and modeling strategy.

Lau, William K. M.↗
DOE OSTI2012

Scientific Data Management Integrated Software Infrastructure Center (SDM/ISIC): Scientific Process Automation (SPA) (Final Report)

The KEPLER project has made a significant impact and established a sustained leadership in the field of scientific workflows. The open source KEPLER project started in 2003 when members of the SciDAC-SDM Center/SPA Team, sponsored by this DOE-funded project (DE-FC02-01ER25486) and members of the SEEK project (NSF/ITR awards DBI-0225674 and DBI-0533368) decided to collaborate and jointly develop a scientific workflow system based on the open source PTOLEMY II system (Ludäscher was a co-PI on both projects). In the first project phase, between 2001 and 2003, the SDSC team (Altintas, Ludäscher) worked closely with a domain scientist (Matt Coleman, LLNL) and created early versions of a Promoter Identification Workflow (PIW). Towards the end of that period, the open source PTOLEMY II system was adopted by SciDAC-SDM and SEEK as the basis for a general scientific workflow system and problem-solving environment to design and execute scientific workflows, giving rise to Kepler. Once started through SciDAC-SDM and SEEK, the KEPLER leadership team was able to attract further support from funding agencies including from DOE (as part of SciDAC-2), NSF, NIH, and the Gordon and Betty Moore Foundation. Important advances to KEPLER were made by the SciDAC/SDM-SPA team during the report period (2001–2007), in particular by the SDSC team (and after Ludäscher's move) the UC Davis team, including (i) research and development of the workflow infrastructure, (ii) library (actor) development, and (iii) development of concrete scientific workflows, in collaboration with scientists. Years later, the KEPLER system was listed as one of the prominent “Big Data” research outcomes of DOE in the White House Big Data Factsheet, announced as part of the White House Big Data press release.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Algal functional annotation tool

Abstract BACKGROUND: Progress in genome sequencing is proceeding at an exponential pace, and several new algal genomes are becoming available every year. One of the challenges facing the community is the association of protein sequences encoded in the genomes with biological function. While most genome assembly projects generate annotations for predicted protein sequences, they are usually limited and integrate functional terms from a limited number of databases. Another challenge is the use of annotations to interpret large lists of 'interesting' genes generated by genome-scale datasets. Previously, these gene lists had to be analyzed across several independent biological databases, often on a gene-by-gene basis. In contrast, several annotation databases, such as DAVID, integrate data from multiple functional databases and reveal underlying biological themes of large gene lists. While several such databases have been constructed for animals, none is currently available for the study of algae. Due to renewed interest in algae as potential sources of biofuels and the emergence of multiple algal genome sequences, a significant need has arisen for such a database to process the growing compendiums of algal genomic data. DESCRIPTION: The Algal Functional Annotation Tool is a web-based comprehensive analysis suite integrating annotation data from several pathway, ontology, and protein family databases. The current version provides annotation for the model alga Chlamydomonas reinhardtii, and in the future will include additional genomes. The site allows users to interpret large gene lists by identifying associated functional terms, and their enrichment. Additionally, expression data for several experimental conditions were compiled and analyzed to provide an expression-based enrichment search. A tool to search for functionally-related genes based on gene expression across these conditions is also provided. Other features include dynamic visualization of genes on KEGG pathway maps and batch gene identifier conversion. CONCLUSIONS: The Algal Functional Annotation Tool aims to provide an integrated data-mining environment for algal genomics by combining data from multiple annotation databases into a centralized tool. This site is designed to expedite the process of functional annotation and the interpretation of gene lists, such as those derived from high-throughput RNA-seq experiments. The tool is publicly available at http://pathways.mcdb.ucla.edu.

Source record↗
DOE OSTI2025

LinkML: an open data modeling framework

Background Scientific research relies on well-structured, standardized data; however, much of it is stored in formats such as free-text lab notebooks, nonstandardized spreadsheets, or data repositories. This lack of structure challenges interoperability, making data integration, validation, and reuse difficult. Findings LinkML (Linked Data Modeling Language) is an open framework that simplifies the process of authoring, validating, and sharing data. LinkML can describe a range of data structures, from flat, list-based models to complex, interrelated, and normalized models that utilize polymorphism and compound inheritance. It offers an approachable syntax that is not tied to any one technical architecture and can be integrated seamlessly with many existing frameworks. The LinkML syntax provides a standard way to describe schemas, classes, and relationships, allowing modelers to build well-defined, stable, and optionally ontology-aligned data structures. Once defined, LinkML schemas may be imported into other LinkML schemas. These key features make LinkML an accessible platform for interdisciplinary collaboration and a reliable way to define and share data semantics. Conclusions LinkML helps reduce heterogeneity, complexity, and the proliferation of single-use data models while simultaneously enabling compliance with FAIR (Findable, Accessible, Interoperable, and Reusable) data standards. LinkML has seen increasing adoption in various fields, including biology, chemistry, biomedicine, microbiome research, finance, electrical engineering, transportation, and commercial software development. In short, LinkML makes implicit models explicitly computable and allows data to be standardized at their origin. LinkML documentation and code are available at https://linkml.io/.

AI-ready data↗
DOE OSTI2018

Thermal scattering law of C 2 H 4 n : Integrating experimental data with DFT calculations

Improvements in determination of the thermal scattering law of moderator materials (measuring, calculating and validating) are important for accurate prediction of neutron thermalization in nuclear systems. In this paper a methodology for producing thermal scattering libraries from the experimental data for polyethylene C 2 H 4 n is discussed. Double differential scattering cross section (DDSCS) experiments were performed at the Spallation Neutron Source of Oak Ridge National Laboratory (SNS ORNL). New scattering kernel evaluations, based on phonon spectrum for C 2 H 4 n , are created using the NJOY2016 code. Two different methods were used: direct and indirect geometry neutron scattering at ARCS and SEQUOIA, and VISION instruments, respectively, where the phonon spectrum was derived from the dynamical structure factor S(Q, ω ) obtained from the measured DDSCS. In order to compare and validate the newly created library, the experimental setup was simulated using MCNP6.1. Compared with the current ENDF/B-VII.1, the resulting RPI C 2 H 4 n libraries improved both double differential scattering and total scattering cross sections. A set of criticality benchmarks containing C 2 H 4 n from HEU-MET-THERM resulted in an overall improved calculation of K eff , although the libraries should be tested against benchmarks more sensitive to C 2 H 4 n . The DFT + oClimax method is used and is shown to be most comprehensive method for analysis of moderator materials. Finally, the importance of DFT + oClimax method lies in the fact that it can be validated against all data measured at VISION, ARCS and SEQUOIA, and experimental total scattering cross section measurements.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Lowering the barrier to access information-rich transient kinetic data for machine learning methods

Transient kinetic data contain a wealth of information about intrinsic features of a catalyst as well as the reaction mechanism. Currently, high volume transient data is underutilized, and data science methods could both increase the value of information that can be extracted from this data, integrate experimental with theoretical data sources, and accelerate the pace of catalyst technology advancement. Transient kinetic characterizations with simple probe molecules exhibiting reversible adsorption, irreversible adsorption and bulk-surface diffusion are presented as training components for similar experiments with more complex surface reactions. In conclusion, by increasing the availability and accessibility of transient kinetic data through details of its structure and acquisition, we aim to decrease the barrier for data scientists to apply machine learning methods to this valuable data source.

Catalysis↗