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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗
DOE OSTI2026

RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence (University of Delaware)

This report summarizes the activities, technical accomplishments, and outcomes of the RAPIDS2 Institute project at the University of Delaware (UD). The RAPIDS2 Institute was a large multi-institution project with the objective of assisting SciDAC and Office of Science application teams in the use of DOE supercomputing resources to achieve scientific breakthroughs. The UD team contributed to this effort through work on formal software verification. This thrust aims to reduce software developer time and effort, especially regarding debugging and testing, and to increase confidence in the correctness of the results computed by the software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Automated Grain Boundary (GB) Segmentation and Microstructural Analysis in 347H Stainless Steel Using Deep Learning and Multimodal Microscopy

Austenitic 347H stainless steel offers superior mechanical properties and corrosion resistance required for extreme operating conditions such as high temperature. The change in microstructure due to composition and process variations is expected to impact material properties. Identifying microstructural features such as grain boundaries thus becomes an important task in the process-microstructure-properties loop. Applying convolutional neural network (CNN)-based deep learning models is a powerful technique to detect features from material micrographs in an automated manner. In contrast to microstructural classification, supervised CNN models for segmentation tasks require pixel-wise annotation labels. However, manual labeling of the images for the segmentation task poses a major bottleneck for generating training data and labels in a reliable and reproducible way within a reasonable timeframe. Microstructural characterization especially needs to be expedited for faster material discovery by changing alloy compositions. Here, in this study, we attempt to overcome such limitations by utilizing multimodal microscopy to generate labels directly instead of manual labeling. We combine scanning electron microscopy images of 347H stainless steel as training data and electron backscatter diffraction micrographs as pixel-wise labels for grain boundary detection as a semantic segmentation task. The viability of our method is evaluated by considering a set of deep CNN architectures. We demonstrate that despite producing instrumentation drift during data collection between two modes of microscopy, this method performs comparably to similar segmentation tasks that used manual labeling. Additionally, we find that naïve pixel-wise segmentation results in small gaps and missing boundaries in the predicted grain boundary map. By incorporating topological information during model training, the connectivity of the grain boundary network and segmentation performance is improved. Finally, our approach is validated by accurate computation on downstream tasks of predicting the underlying grain morphology distributions which are the ultimate quantities of interest for microstructural characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Integrated edge-to-exascale workflow for real-time steering in neutron scattering experiments

We introduce a computational framework that integrates artificial intelligence (AI), machine learning, and high-performance computing to enable real-time steering of neutron scattering experiments using an edge-to-exascale workflow. Focusing on time-of-flight neutron event data at the Spallation Neutron Source, our approach combines temporal processing of four-dimensional neutron event data with predictive modeling for multidimensional crystallography. At the core of this workflow is the Temporal Fusion Transformer model, which provides voxel-level precision in predicting 3D neutron scattering patterns. The system incorporates edge computing for rapid data preprocessing and exascale computing via the Frontier supercomputer for large-scale AI model training, enabling adaptive, data-driven decisions during experiments. This framework optimizes neutron beam time, improves experimental accuracy, and lays the foundation for automation in neutron scattering. Although real-time experiment steering is still in the proof-of-concept stage, the demonstrated potential of this system offers a substantial reduction in data processing time from hours to minutes via distributed training, and significant improvements in model accuracy, setting the stage for widespread adoption across neutron scattering facilities and more efficient exploration of complex material systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Intelligent Buildings of the Future: Cyberaware, Deep Learning Powered, and Human Interacting

This study discuss, intelligent buildings are quickly becoming cohesive and integral entities of cyber-physical ecosystems. Modern buildings adapt to internal and external elements and thrive on ever increasing data sources such as ubiquitous smart devices and sensors while mimicking various approaches previously known in software, hardware, and bio inspired systems. This article provides an overview of intelligent buildings of the future from a range of perspectives. First, a brief overview of prospects of U.S. and world energy consumption, concepts of smart buildings as integral entities of smart grids is presented. This is followed by a discussion of the role of connectivity and interoperability as well as current issues and solutions in the areas of security, resilience, and humans in realm of intelligent buildings. The article dives into detail about the intelligence aspect of intelligent buildings of the future. The learning and predictive Artificial Intelligence (AI) techniques behind many of the concepts of intelligent buildings are reviewed, including the latest techniques such as deep learning. As a concrete application of AI in the realm of intelligent buildings, prediction of energy consumption/load/demand, which is a much researched application of AI in the realm of intelligent buildings, is elaborated. The discussion is focused on most recent advancements of AI based demand prediction and the overview consists of existing research and a case study conducted by the authors for deep learning based demand prediction. Then, the article discusses the role of humans in intelligent buildings. Different types of human-building interactions are identified. Further, the article presents how each type of human-building interaction can benefit the overall control of intelligent buildings. The section is concluded by elaborating a case study conducted by the authors to achieve effective and efficient human-building interaction. The article is concluded with compilation of future insights based on latest technological advancements in U.S. industry and government.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Fuzzy cyber detection pattern matching

Mechanisms for identifying a pattern of computing resource activity of interest, in activity data characterizing activities of computer system elements, are provided. A temporal graph of the activity data is generated and a filter is applied to the temporal graph to generate one or more first vector representations, each characterizing nodes and edges within a moving window defined by the filter. The filter is applied to a pattern graph representing a pattern of entities and events indicative of the pattern of interest, to generate a second vector representation. The second vector representation is compared to the one or more first vector representations to identify one or more nearby vectors, and one or more corresponding subgraph instances are output to an intelligence console computing system as inexact matches of the temporal graph.

Shu, Xiaokui↗
DOE OSTI2020

Measuring Cities with Software-Defined Sensors

The Chicago Array of Things (AoT) project, funded by the US National Science Foundation, created an experimental, urban-scale measurement capability to support diverse scientific studies. Initially conceived as a traditional sensor network, collaborations with many science communities guided the project to design a system that is remotely programmable to implement Artificial Intelligence (AI) within the devices-at the “edge” of the network-as a means for measuring urban factors that heretofore had only been possible with human observers, such as human behavior including social interaction. The concept of “software-defined sensors” emerged from these design discussions, opening new possibilities, such as stronger privacy protections and autonomous, adaptive measurements triggered by events or conditions. We provide examples of current and planned social and behavioral science investigations uniquely enabled by software-defined sensors as part of the SAGE project, an expanded follow-on effort that includes AoT.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Editorial: Towards the rapid and systematic assessment of vaccine technologies

The COVID-19 pandemic highlighted both the extraordinary potential of modern vaccinology and persistent challenges in how vaccine technologies are assessed. While vaccines can be developed and deployed at unprecedented speed, our ability to predict efficacy in a population is constrained by methodological difficulties, underreporting of negative results, and limited comparability across studies. This editorial introduces a Research Topic that brings together an interdisciplinary collection of experimental, computational, and theoretical contributions spanning multiple pathogens and vaccine platforms. Across these contributions, emerging themes emphasize the need for standardized immunogenicity metrics, transparent reporting including negative findings, and harmonized experimental protocols to support meaningful comparisons. This editorial highlights community practices and shared commitments – supported by researchers, funders, and journals – that could strengthen reproducibility, transparency, and cumulative learning in vaccine research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Accelerating Hanford Site Cleanup through Operations Research Modeling - 20238

The Hanford Site cleanup effort will require the integration of dozens of unique facilities and processes, many of which will be first-of-a-kind in implementation and design. Each facility will be governed by its own set of operating logic, configured with a unique array of unit operations, and subject to a set of constraints that will affect its behavior. The collection of facilities have multiple points of interface, making the operations of any one facility potentially significant to the operations of other up- or downstream processes. It is therefore highly desirable to accurately predict these operations, as it allows for Site officials to identify and preempt bottlenecks and vulnerabilities before they unexpectedly inhibit the cleanup mission. With the quantity and complexity of the processes that will be on Site, building a pen-and-paper or even a spreadsheet-assisted model of the cleanup mission quickly becomes overwhelming in scope and inaccurate in execution. The Engineering organization for the Site's Tank Operations Contract (TOC) has therefore implemented the use of operations research (OR) modeling to simulate and predict future operations of Site facilities. These models are created using a discrete event simulation tool that allows for the development of detailed, versatile, and robust models. Not only can these models account for complex logical behaviors, but they can also simulate process details down to the level of vessel sizing, labor utilization, equipment reliability, and resource availability. To date, the TOC has developed OR models for several facilities on Site, including for single-shell tank (SST) farms, double-shell tank (DST) farms, the Effluent Treatment Facility (ETF), and the waste transfer system. These models have focused on identifying bottlenecks and operational constraints, and have been used to quantify the effects of implementing process changes. This latter point is particularly valuable, as it allows for several alternatives to be studied in a virtual setting before committing resources to making a change in the field. The decision to develop OR models has gained tremendous support from the Site's stakeholders and the U.S. Department of Energy (DOE) management, and has prompted the use of the tool to support additional internal and external initiatives. Recently, an initiative was proposed to use the models to help identify and provide quantitative backing for risks and opportunities for the TOC. This application of OR could not only help inform how the TOC manages its risks (e.g. quantities and types of spare parts), but could also help drive process improvements whose benefits might otherwise be hard to quantify. The models have also been used to drive the TOC's cloud computing, artificial intelligence (AI), and machine learning (ML) initiatives. These initiatives will not only improve the ability of the TOC to more rapidly respond to the needs of its customers, but it will also aid in the ability of the TOC to analyze and improve the processes it studies. Partnership with two external software development and consulting companies (Lanner and Ynformed) has furthered not only the application of AI and ML within the TOC, but has also spurred the development of new/improved software tools and platforms used by the companies. These partnerships have proven to be mutually beneficial and productive, and have set a precedent for the types of gains that can be made by exploring such options. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Deep learning approaches to semantic segmentation of fatigue cracking within cyclically loaded nickel superalloy

Improvements to synchrotron-based micro-computed tomography scanning capabilities have gifted researchers the ability to characterize 4D material thermomechanical responses more thoroughly than ever before. These advancements, however, have brought about new challenges in analyzing the resulting deluge of data. We report on a nickel-based superalloy specimen imaged 26 times in-situ during cyclic loading at Argonne National Laboratory Advanced Photon Source beamline 1ID, in order to monitor crack growth within the microstructure. Therefore, several deep learning approaches which utilize convolutional neural networks are implemented to segment crack features from reconstructed tomography scans. U-Net architecture implementations are found to be especially effective, achieving IoU = 0.995 +/- 0.004 and Matthews correlation coefficient scores of Φ = 0.826 +/- 0.085. These advancements broaden possibilities for scientists seeking to automate segmentation analyses of similar large datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spatial description of dislocation nucleation in the shock response of single-crystal aluminum

Nonequilibrium molecular dynamics simulations of shock loaded single-crystal Al in the $\langle$100$\rangle$, $\langle$110$\rangle$, $\langle$111$\rangle$, and $\langle$123$\rangle$ orientations are conducted to study elastic and plastic shockwave formation and details associated with dislocation activity. A computer vision-based approach is implemented to capture the presence of dislocations and describe their spatial characteristics in the zone of nucleation behind the propagating shockwave. The methodology developed relies on the sequences of images extracted during shock loading that show dislocation activity within a cross section of the sample. Results reveal that the spacing between activated slip systems is orientation dependent and exhibits a modest reduction for the $\langle$100$\rangle$ and $\langle$111$\rangle$ orientations as shock pressure increases. Comparisons are made to existing theoretical models. Such relationships between shock pressure and dislocation activity, extracted from molecular dynamics simulations, can be used to inform higher length scale simulations or modeling of dislocation-based plasticity during shock.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Automated Waterbox Inspection for Nuclear Power Plants Using Computer Vision - Based Change Detection

Nuclear power plant waterboxes require regular inspection for leaks, missing components, and structural damage during maintenance outages. Traditional manual inspection is time-consuming and poses safety risks from confined space entry. We developed an automated computer vision system for drone-based waterbox inspection in partnership with Florida Light and Power. Our approach uses feature detection and matching to identify critical changes between baseline and current inspection images, automatically flagging additions (leaks/debris), removals (missing plugs), and translations (displaced components) while compensating for drone movement and environmental variations. We systematically evaluated six feature matching methods, from classical approaches (SIFT+BF) to state-of-the-art neural networks (SuperPoint+SuperGlue), using both standard benchmarks (HPatches) and waterbox-specific validation with real-world augmentations. SuperPoint+SuperGlue achieved superior performance with 7.82 pixels RMSE and 100% success rate—2.8x better accuracy than our baseline. While the pre-trained model has commercial licensing restrictions for nuclear deployment, our findings validate this architecture for custom training. We implemented a real-time GUI demonstrating the SIFT+BF approach for immediate deployment, processing drone feeds at 30 FPS with color-coded change visualization. Future work includes training a custom SuperPoint+SuperGlue model on waterbox data and integrating Vision-Language Models for automated reporting and maintenance guidance.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2017

Implementation of new PRODIAG algorithm and simulation-based acceptance test - 219

This paper presents the improvement of an automated-reasoning computer program for nuclear power plant diagnosis, namely PRODIAG. PRODIAG, first developed at the Argonne National Laboratory, uses confluence-based reasoning to perform fault diagnosis in engineering systems that can be described by the conservation laws for mass, energy, and momentum. Therefore, unlike other plant configuration-dependent rule-based diagnosis algorithms, the code is generally applicable to a wide variety of plant configurations by simply replacing the plant instrumentation diagram (PID) database. The need for improvement was raised when the original PRODIAG failed to provide the requisite degree of extensibility and maintainability for new applications. These shortcomings have been addressed through a new code architecture that uses an objected-oriented logic-programming language in place of the original Prolog language and uses an open-source automated reasoning engine in place of the original hardwired rule-evaluation sequence. This paper presents the architecture and implementation details of the code transition. Verification and validation studies were performed for the new PRODIAG, which involved re-running the distinct fault cases defined at the time the code was originally developed. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

A Deep Learning Based Framework to Identify Undocumented Orphaned Oil and Gas Wells from Historical Maps: A Case Study for California and Oklahoma

Undocumented Orphaned Wells (UOWs) are wells without an operator that have limited or no documentation with regulatory authorities. An estimated 310,000 to 800,000 UOWs exist in the United States (US), whose locations are largely unknown. These wells can potentially leak methane and other volatile organic compounds to the atmosphere, and contaminate groundwater. In this study, we developed a novel framework utilizing a state-of-the-art computer vision neural network model to identify the precise locations of potential UOWs. The U-Net model is trained to detect oil and gas well symbols in georeferenced historical topographic maps, and potential UOWs are identified as symbols that are further than 100 m from any documented well. A custom tool was developed to rapidly validate the potential UOW locations. We applied this framework to four counties in California and Oklahoma, leading to the discovery of 1301 potential UOWs across >40,000 km 2 . We confirmed the presence of 29 UOWs from satellite images and 15 UOWs from magnetic surveys in the field with a spatial accuracy on the order of 10 m. This framework can be scaled to identify potential UOWs across the US since the historical maps are available for the entire nation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A review of computing-based automated fault detection and diagnosis of heating, ventilation and air conditioning systems

We report faults in Heating, Ventilation, and Air Conditioning (HVAC) systems of buildings result in significant energy waste in building operation. With fast-growing sensing data availability and advancement in computing, computational modeling has demonstrated strong capability to detect and diagnose HVAC system faults, hence, ensuring efficient building operation. This paper comprehensively reviews the state-of-the-art computing-based fault detection and diagnosis (FDD) for HVAC systems. Overall, the reviewed computing-based FDD methods are classified as two major approaches: knowledge-based and data-driven approaches. We then identify multiple important topics, including data availability, training data size, data quality, approach generality, capability, interpretability, and required modeling efforts, along with corresponding metrics to summarize the most updated FDD development. Generally, the knowledge-based approaches are further divided as physics-based modeling, Diagnostic Bayesian Network, and performance indicator-based methods while data-driven approaches include supervised learning, unsupervised learning, and regression and statistics-based methods. State-of-the-art FDD development, remaining challenges, and future research directions are further discussed to push forward FDD in practice. Availability of fault data, capability of existing methods to deal with complex fault situations (such as simultaneous faults), modeling interpretability for data-driven methods, and required engineering efforts for physics-based methods are identified as remaining challenges in FDD development. Improving modeling fidelity and reducing modeling efforts are essential for applying physics-based methods in real buildings. Meanwhile, addressing fault data availability, increasing algorithm adaptability, and handling multiple faults are essential to further enhance the applicability of data-driven FDD approaches.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Flame stability analysis of flame spray pyrolysis by artificial intelligence

Flame spray pyrolysis (FSP) is a process used to synthesize nanoparticles through the combustion of an atomized precursor solution; this process has applications in catalysts, battery materials, and pigments. Current limitations revolve around understanding how to consistently achieve a stable flame and the reliable production of nanoparticles. Machine learning and artificial intelligence algorithms that detect unstable flame conditions in real time may be a means of streamlining the synthesis process and improving FSP efficiency. In this study, the FSP flame stability is first quantified by analyzing the brightness of the flame's anchor point. This analysis is then used to label data for both unsupervised and supervised machine learning approaches. The unsupervised learning approach allows for autonomous labeling and classification of new data by representing data in a reduced dimensional space and identifying combinations of features that most effectively cluster it. The supervised learning approach, on the other hand, requires human labeling of training and test data but is able to classify multiple objects of interest (such as the burner and pilot flames) within the video feed. The accuracy of each of these techniques is compared against the evaluations of human experts. Both the unsupervised and supervised approaches can track and classify FSP flame conditions in real time to alert users of unstable flame conditions. This research has the potential to autonomously track and manage flame spray pyrolysis as well as other flame technologies by monitoring and classifying the flame stability.

42 ENGINEERING↗
DOE OSTI2025

Adaptive anomaly detection for identifying attacks in cyber-physical systems: A systematic literature review

Modern cyberattacks in cyber-physical systems (CPS) rapidly evolve and cannot be deterred effectively with most current methods, which focus on characterizing past threats. Adaptive anomaly detection (AAD) is among the most promising techniques to detect evolving cyberattacks, with an emphasis on fast data processing and model adaptation. AAD has been researched extensively; however, to the best of our knowledge, our work is the first systematic literature review (SLR) on current research in this field. We present a comprehensive SLR, gathering 397 relevant papers and systematically analyzing 65 of them (47 research and 18 survey papers) on AAD in CPS from 2013 to November 2023. We introduce a novel taxonomy considering attack types, CPS application, learning paradigm, data management, and algorithms. Our findings show that most studies addressed either model adaptation or data processing, but rarely both simultaneously. This indicates a research gap in fully adaptive solutions. We also categorize algorithms, datasets, and attack characteristics, and summarize strengths and weaknesses across the literature. Our review provides a structured and accessible reference for researchers and practitioners, offering insights into key trends and highlighting limitations in current approaches. Finally, we outline several future research directions, including the need for integrated real-time processing and adaptive learning, explainability, and uncertainty quantification in AAD for CPS.

Adaptation↗
DOE OSTI2021

A systematic comparison of machine learning methods for modeling of dynamic processes applied to combustion emission rate modeling

Ten established, data-driven dynamic algorithms are surveyed and a practical guide for understanding these methods generated. Existing Python programming packages for implementing each algorithm are acknowledged, and the model equations necessary for prediction are presented. A case study on a coal-fired power plant’s NO x emission rates is performed, directly comparing each modeling method’s performance on a mutual system. Each model is evaluated by its root mean squared error (RMSE) on out-of-sample future horizon predictions. Optimal hyperparameters are identified using either an exhaustive search or genetic algorithm. The top five model structures of each method are used to recursively predict future NO x emission rates over a 60-step time horizon. The RMSE at each future timestep is determined, and the recursive output prediction trends compared against measurements in time. The GRU neural network is identified as the best candidate for representing the system, demonstrating accurate and stable predictions across the future horizon by all considered models, while satisfactory performance was observed in several of the ARX/NARX formulations. Finally, these efforts have contributed 1) a concise resource of multiple proven dynamic machine learning methods, 2) a practical guide explaining the use of these methods, effectively lowering the “barrier-to-entry” of deploying such models in control systems, 3) a comparison study evaluating each method’s performance on a mutual system, 4) demonstration of accurate multi-timestep emissions modeling suitable for systems-level control, and 5) generalizable results demonstrating the suitability of each method for prediction over a multi-step future horizon to other complex dynamic systems.

42 ENGINEERING↗