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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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At least 91 records · Page 5

A machine learning aided interpretable model for rupture strength prediction in Fe-based martensitic and austenitic alloys

Abstract The class of 9–12% Cr ferritic-martensitic alloys (FMA) and austenitic stainless steels have received considerable attention due to their numerous applications in high temperature power generation industries. To design high strength steels with prolonged service life requires a thorough understanding of the long-term properties, e.g., creep rupture strength, rupture life, etc., as a function of the chemical composition and processing parameters that govern the microstructural characteristics. In this article, the creep rupture strength of both 9–12% Cr FMA and austenitic stainless steel has been parameterized using curated experimental datasets with a gradient boosting machine. The trained model has been cross validated against unseen test data and achieved high predictive performance in terms of correlation coefficient ( $$R^{2} > 0.98 $$ R 2 > 0.98 for 9–12% Cr FMA and $$R^{2} > 0.95 $$ R 2 > 0.95 for austenitic stainless steel) thus bypassing the need for additional comprehensive tensile test campaigns or physical theoretical calculations. Furthermore, the feature importance has been computed using the Shapley value analysis to understand the complex interplay of different features.

36 MATERIALS SCIENCE↗

Accelerating the design of lattice structures using machine learning

Lattices remain an attractive class of structures due to their design versatility; however, rapidly designing lattice structures with tailored or optimal mechanical properties remains a significant challenge. With each added design variable, the design space quickly becomes intractable. To address this challenge, research efforts have sought to combine computational approaches with machine learning (ML)-based approaches to reduce the computational cost of the design process and accelerate mechanical design. While these efforts have made substantial progress, significant challenges remain in (1) building and interpreting the ML-based surrogate models and (2) iteratively and efficiently curating training datasets for optimization tasks. Here, we address the first challenge by combining ML-based surrogate modeling and Shapley additive explanation (SHAP) analysis to interpret the impact of each design variable. We find that our ML-based surrogate models achieve excellent prediction capabilities (R 2 > 0.95) and SHAP values aid in uncovering design variables influencing performance. We address the second challenge by utilizing active learning-based methods, such as Bayesian optimization, to explore the design space and report a 5 × reduction in simulations relative to grid-based search. Collectively, these results underscore the value of building intelligent design systems that leverage ML-based methods for uncovering key design variables and accelerating design.

36 MATERIALS SCIENCE↗

Atomistic Simulation of Glasses and Amorphous Materials: Challenges and Opportunities for the Next Decade

Atomistic simulations have become indispensable tools for understanding glass structure, dynamics, and properties, yet persistent challenges limit their predictive power. This perspective examines three interconnected issues, namely glass formation procedures, interatomic potential development, and machine learning applications, which emerged from the 5th International Workshop on Challenges of Atomistic Simulations of Glasses and Amorphous Materials. We identify convergent community priorities for (i) standardized validation protocols, (ii) curated benchmark datasets with complete metadata, and (iii) open repositories for glasses. A systematic was forward is provided by a hierarchical validation framework for assessing the structural fidelity, property prediction, and behavioral realism of simulation techniques. Looking ahead, transformative advances are promised by the fusion of classical techniques with machine learning based approaches, for instance, by integrating swap Monte Carlo with machine-learning (ML) potentials, leveraging foundation models through transfer learning, and finetuning ML potentials with experimental data. Progress depends on the community committing to validated models, reproducible protocols, and sustained data sharing.

Krishnan, N. M. Anoop↗

OSTI Semantic Thesaurus v1

The OSTI Semantic Thesaurus is a reference for scientific and technical terms and relationships. The term data is used to implement keyword-to-concept mapping in OSTI.GOV searches, where searched term(s) will be mapped to related scientific concepts, allowing the end user to retrieve results related to their search terms and also explore narrower and similar concepts. The OSTI Semantic Thesaurus originally inherited data and structure from the INIS/ETDE Thesaurus (https://www.etde.org/edb/IAEA-INIS-ETDE-01-2013-08.pdf), which was a controlled terminology for indexing information within the subject scopes of the International Nuclear Information System (INIS) and the Energy Technology Data Exchange (ETDE). The data has been expanded upon since that time with the inclusion of scientific concepts from sources like Wikidata, and through manual curation. This dataset is an export from the OSTI Semantic Thesaurus in RDF/SKOS format, which is specifically suited for representation of controlled vocabularies like thesauri. While the full thesaurus includes additional relation types which may be included in future revisions, this export is limited to broader, narrower, and related term relations. Definitions and scope notes are included where available.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Exploring model complexity in machine learned potentials for simulated properties

Abstract Machine learning (ML) enables the development of interatomic potentials with the accuracy of first principles methods while retaining the speed and parallel efficiency of empirical potentials. While ML potentials traditionally use atom-centered descriptors as inputs, different models such as linear regression and neural networks map descriptors to atomic energies and forces. This begs the question: what is the improvement in accuracy due to model complexity irrespective of descriptors? We curate three datasets to investigate this question in terms of ab initio energy and force errors: (1) solid and liquid silicon, (2) gallium nitride, and (3) the superionic conductor Li $$_{10}$$ 10 Ge(PS $$_{6}$$ 6 ) $$_{2}$$ 2 (LGPS). We further investigate how these errors affect simulated properties and verify if the improvement in fitting errors corresponds to measurable improvement in property prediction. By assessing different models, we observe correlations between fitting quantity (e.g. atomic force) error and simulated property error with respect to ab initio values. Graphical abstract

Rohskopf, A. (ORCID:0000000227128296)↗

Citizen Science Approach for Searching and Curating Literature of the Effects of Spaceflight on Cardiovascular Outcomes in Rodents and Humans

The spaceflight environment causes significant changes to the structure and function of the cardiovascular system, including fluid redistribution, alterations in blood pressure, and changes in cardiac output. The goal of this project is to quantitatively summarize the data on the effects of actual or simulated microgravity and radiation exposure resulting from spaceflight on the cardiovascular system. As the first step, a group of investigators approached through a collaboration of the Ames Life Science Data Archive (ALSDA) Analysis Working Group developed a list of relevant cardiovascular search terms. Based on these, medical librarians generated and executed the search strategy in Medline, CINAHL, Embase and NASA repositories. In parallel, we recruited students and young professionals from various space industry-affiliated organizations, resulting in ~100 individuals joining. With this program we aimed to reach students and young people underrepresented in STEM, including first-generation, female, minorities, disadvantaged backgrounds, fostered individuals, etc. These individuals completed a virtual training course on the nature and methodologies of the project. Following this, the participants were structured into teams with more senior/experienced individuals designated as team leaders. Currently, the teams are screening approximately 15,000 studies using the systematic review tool, Covidence. Teams will be extracting and curating data for meta-analysis of the cardiovascular spaceflight literature, but also extracting, submitting, and curating appropriate datasets into the new ALSDA submission portal and repository. This effort will result in collaborative publications based upon the literature meta-analyses, and a number of publicly accessible datasets for reuse, modeling, machine learning, and knowledge graph-type approaches. This approach reduces the length of time to complete title/abstract screening time from 1-2 years needed for this volume of studies, to 3-4 months, while also providing a unique, open-access educational experience to space research and training in knowledge synthesis tools to interested individuals.

space biology↗

The Historical Greenland Climate Network (GC-Net) Curated and Augmented Level-1 Dataset

The Greenland Climate Network (GC-Net) consists of 31 automatic weather stations (AWSs) at 30 sites across the Greenland Ice Sheet. The first site was initiated in 1990, and the project has operated almost continuously since 1995 under the leadership of the late Konrad Steffen. The GC-Net AWS measured air temperature, relative humidity, wind speed, atmospheric pressure, downward and reflected shortwave irradiance, net radiation, and ice and firn temperatures. The majority of the GC-Net sites were located in the ice sheet accumulation area (17 AWSs), while 11 AWSs were located in the ablation area, and two sites (three AWSs) were located close to the equilibrium line altitude. Additionally, three AWSs of similar design to the GC-Net AWS were installed by Konrad Steffen's team on the Larsen C ice shelf, Antarctica. After more than 3 decades of operation, the GC-Net AWSs are being decommissioned and replaced by new AWSs operated by the Geological Survey of Denmark and Greenland (GEUS). Therefore, making a reassessment of the historical GC-Net AWS data is necessary. We present a full reprocessing of the historical GC-Net AWS dataset with increased attention to the filtering of erroneous measurements, data correction and derivation of additional variables: continuous surface height, instrument heights, surface albedo, turbulent heat fluxes, and 10 m ice and firn temperatures. This new augmented GC-Net level-1 (L1) AWS dataset is now available at https://doi.org/10.22008/FK2/VVXGUT (Steffen et al., 2023) and will continue to be refined. The processing scripts, latest data and a data user forum are available at https://github.com/GEUS-Glaciology-and-Climate/GC-Net-level-1-data-processing (last access: 30 November 2023). In addition to the AWS data, a comprehensive compilation of valuable metadata is provided: maintenance reports, yearly pictures of the stations and the station positions through time. This unique dataset provides more than 320 station years of high-quality atmospheric data and is available following FAIR (findable, accessible, interoperable, reusable) data and code practices.

Greenland Climate Network↗

Ongoing Work: A Prototype Dataset for Low-flying Autonomous Medical UAS Operations

This paper presents ongoing work to create a dataset for low-flying autonomous medical UAS operations, focused on human stance recognition. This is an exploration of the viability of airborne classification for the Drone as a First Responder (DFR) concept in which a UAS arrives at the scene of an incident before emergency response personnel can get there and provides some level of situational awareness for the personnel arriving to the scene. Future incarnations could also see the UAS administer some level of care to injured parties at the scene. The data set, focused on detecting human stance, being developed here is the result of 30 test flights at NASA Langley Research Center in early 2024. In addition to flights where the participant (an anthropomorphic testing device or human) is alone in the viewing area holding a particular stance, two emergency scenes have been fabricated and collected through video - ``bike crash'' and ``difficult camping''. These test flights include four human participants. The contribution of this work upon completion will be a publicly available data set for the development of classification engines focused on human stance, and in the future, even triage.

Uncrewed Aerial Systems↗

Smart Semi-Supervised Accumulation of Large Repositories for Industrial Control Systems Device Information

Industrial Control Systems device manufacturers frequently add new features to improve their product performance. Oftentimes, these changes are mainly vendor-driven initiatives, and customers may not be aware of the full impact of these new capabilities on their cybersecurity posture. In the energy sector, this can lead to considerable dissonance between vendor-provided cybersecurity claims and a customer’s responsibility for Operation Technology cybersecurity compliance. Thus, the resulting dynamic verification burden is shifted towards the customer and may pose a significant cybersecurity risk to the energy sector landscape. We found that there is very limited research into cybersecurity auditing for Operational Technology. However, a solution is needed for vetting the vendor-supplied feature claims and their adherence to cybersecurity requirements and standards. We are presently engaged in an effort to develop such a system. This paper demonstrates one vital aspect of this effort in proposing an end-to-end framework to accumulate a large repository of ICS device information for this vetting system, curate the dataset, and conduct extensive processing. This framework is designed to use web scraping, data analytics and Natural Language Processing (NLP) techniques to identify vendor websites, automate the collection of website-accessible documents and automatically derive metadata from them for identification of product documents relevant to the repository. We have found that this automated approach to vendor identification, document extraction into a product repository, and NLP pre-processing is unique and has not been previously presented in the literature. The preliminary work shows that this is feasible and can produce reliable results with minimum supervision. Future work will be built upon this foundation in order to achieve semi-supervised vetting of device technical information – a vital capability for ensuring that vendor-claimed device cybersecurity capabilities match industry requirements.

Ameri, Kimia↗

Enhancing Operational Safety via Agentic Dialogue Hazard Identification Analysis

Operational safety in high-stakes domains such as industrial process control, autonomous, and safety-critical systems demand reliable hazard identification. While large language models (LLMs) have shown promise in automating safety analysis tasks, single-turn, monolithic inference is brittle: it lacks the self-correction, deliberation, and contextual refinement that safety engineers apply iteratively. In this paper, we introduce HAZDIAL, a framework that investigates whether structured agentic dialogue (multi-agent, multi-turn interactions) improves the quality of NLP-based hazard identification over single-pass baselines. We systematically compare two dialogue modalities: adversarial debate and constructive discussion, and propose an genetic algorithm-based agentic interaction optimization. We evaluate all configurations against a curated golden dataset using standard classification metrics (accuracy, precision, recall, F1) and a novel dialogue metrics. This work advances the intersection of dialogue systems, multi-agent reasoning, and AI safety, providing empirical evidence for dialogue-driven hazard analysis.

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

Curation and Dissemination of Complex Multi-Modal Datasets for Radiation Detection, Localization, and Tracking

The PANDAWN sensor network in Chicago, IL, is a state-of-the-art testbed for networked, multi-modal sensing. It integrates AI/data science methods into its operation, from data acquisition to automated data labeling and curation workflows. The curation and dissemination of diverse multi-modal datasets will enable the development of new radiological/nuclear (R/N) detection, localization, and tracking algorithms and methods relevant across the nonproliferation mission space. This article first introduces the PANDAWN sensor network and the features that make it stand out from previous multi-modal data acquisition efforts. We then review the various data streams acquired on the PANDAWN nodes and present the implementation of an automated data curation pipeline that includes the labeling of radiation and contextual data streams. Here, we finally provide a short overview of different studies that leveraged the curated datasets.

Data curation↗

Curation of Ground-Truth Validated Benchmarking Datasets for Fault Detection & Diagnostics Tools

Fault detection and diagnostics (FDD) analytical tools for heating, ventilation and air conditioning (HVAC) systems represent one of the most active areas of smart building technology development. A diversity of techniques is used for FDD analytics, spanning physical models, black box, and rule-based approaches, and researchers continuously strive to develop improved algorithms. With FDD algorithm numbers now in the hundreds, there is a need for performance evaluation of these algorithms in order to assess improvements, improve costeffectiveness, and to prioritize investment in the further development of these technologies. A persistent challenge of FDD advance has been the lack of common datasets to benchmark the performance accuracy of FDD algorithms. This paper summarizes the successful curation of HVAC operational data, paired with validated ground-truth information regarding the presence and absence of faults. The current dataset, consisting of both simulation and experimental data, will evolve to include a larger set of HVAC systems with the objective of creating the largest publicly available dataset to be used by FDD developers, users, and researchers to compare and contrast performance accuracy across FDD algorithms, helping to drive improvements that will spur greater market adoption of FDD tools. Furthermore, in order to avoid previously observed issues with contributed datasets and ensure high quality and consistency of future submissions, the development of data validation and ground-truth assessment protocol is detailed in this study.

Casillas, Armando↗

2024 Buildings Technology Baseline: Dataset Documentation

The Buildings Technology Baseline is a curated and regularly updated dataset of current and projected performance, retail, and installed price data for all major building energy technologies needed to enable cost/benefit analyses. Building technology analyses require an up-to-date understanding of installation costs and cost-effectiveness of key building energy efficiency technologies. The dataset was assembled by Guidehouse during fiscal year 2024. Data was gathered from the 2024 National Residential Efficiency Measures Database (NREMDB), the 2023 Energy Information Administration Updated Buildings Sector Appliance and Equipment Costs and Efficiencies ("EIA Building Data Report"), DOE Lighting Market Model, the 2023 RSMeans database, and the 2020 Grid-Interactive Efficient Building Technology Cost, Performance, and Lifetime Characteristics ("GEB Data Report"), Lawrence Berkeley National Laboratory, various literature, as well as new data from online retailers, stakeholder interviews, and contractor databases in 2023 and 2024. The dataset has been reviewed by subject matter experts at NREL and DOE. The 2024 dataset release is intended to be a starting point for interested users to provide feedback. This database is not intended to provide specific cost estimates for a specific project. The cost estimates do not include any rebates or tax incentives that may be available for the measures. Rather, it is meant to help determine which measures may be more cost-effective. The National Renewable Energy Laboratory (NREL) makes every effort to ensure accuracy of the data; however, NREL does not assume any legal liability or responsibility for the accuracy or completeness of the information.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

LUCID Thrust 1 - Dataset Identification and Biodata Catalog Creation

The LUCID DOE consortium, part of the Department of Energy’s Biological and Environmental Research (BER) program, advances Low Dose Radiation (LDR) research through multidisciplinary efforts across seven key thrusts. This document focuses on Thrust 1, which centers on the creation of curated multimodal population health datasets and supports broader efforts within the LUCID program, including AI-based hypothesis generation, experimental design, and the study of LDR-induced health risks. Specifically, it describes the identification and cataloging of Thrust 1’s curated LDR datasets and biodata, emphasizing their critical role in supporting various research thrusts within the consortium, with potential applications in healthcare and public policy. In addition, the document includes an evaluation of three Large Language Models (LLMs)—GPT-4, SOLAR-10B, and Mixtral-8x7B—based on their ability to extract features from 25 LDR studies. The results indicate that GPT-4 performed the best, while Mixtral-8x7B demonstrated limited knowledge. Overall, this work advances understanding in radiation protection, risk assessment, and medical treatments, while providing valuable resources for researchers, educators, and policymakers.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

CENC PSN VOID FY20 Report

Maritime trade accounts for approximately 80 percent of international commerce. The high volume of vessels traversing domestic and international ports makes port areas prime targets for terrorism as well as illegal trafficking of drugs and arms (conventional or nuclear). Port security is therefore a worldwide concern affecting global economies, freedom of movement, and national security. However, extensive port monitoring is inherently complex and time consuming — making it truly viable only via an automated framework that can detect potential illicit activity and alert authorities in a timely manner. The development of image processing algorithms for this purpose requires access to large, labeled datasets that cover the breadth of targets of interest as well as the environments that they are observed within. Curated and labeled datasets of this nature are of enormous value to Sandia's Defense Nuclear Nonproliferation and National Security Program portfolios, as well as to Sandia's machine learning/automatic target recognition (ML/ATR) algorithm development and R&D communities. The goal of this project is to create a commercial satellite imagery dataset of labeled maritime vessels in port areas to support the development of ML/ATR algorithms for port security nonproliferation purposes. This dataset — Port Security Nonproliferation Vessel Overhead Imagery Dataset (PSN VOID) — has the potential to support a variety of other ancillary missions, such as maritime domain awareness, domestic and international security, drug interdiction, and weapons trafficking.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗

Search Enhancements using Natural Language Processing Techniques

NASA Goddard Earth Sciences Data and Information Services Center (GESDISC) is one of the 12 NASA Science Mission Directorate Data Centers. The main goal of GESDISC is to provide earth science data, information, and services to the earth science data community. Consequently, data discovery is at the center of our mission and our search engine is the primary tool for our users to interact, find, and access our data. Existing search approaches are largely focused on hard-matching of keywords in the search query with dataset metadata. Here we propose to expand the search by introducing a complementary natural language processing (NLP) search. At the heart of our proposed NLP search, we trained a joint embedding using scientific text corpus and a curated set of dataset metadata. The embedding learns the association between words in our dataset metadata and those of the scientific text corpus. This enables us to go beyond simple hard-matching of a query and data set metadata and have a notion of “similarity” between the search query and the datasets. We further integrated our NLP search into the Elastic Search (ES) framework leveraging similarity search capabilities offered through the “dense_vector” field type. Our preliminary evaluations show that our proposed NLP search has the potential to be utilized to complement the existing search engine and serve as a base for a dataset recommendation system.

Armin Mehrabian↗