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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

Generative Vulnerability Assessment for Cyber-Physical Systems

Cyber-physical systems (CPS) are highly susceptible to malicious attacks due to their complex dynamics and interconnectivity. A comprehensive understanding of their vulnerabilities is essential for designing effective resilience measures. This paper presents a data-driven attack generative system for evaluating the vulnerability of CPS. The proposed approach formulates the vulnerability assessment problem as determining the feasibility of a specific attack set based on two boundary functions that represent the effectiveness and stealthiness of attacks. The attack generative model is trained using a custom loss function, with two universal approximators designed to learn the effectiveness and stealthiness functions simultaneously. Theoretical results for successful generation and asymptotic convergence of the resulting training algorithm are given. As a result, the proposed approach is evaluated via numerical simulation of an IEEE 14-bus system and gas pipeline systems, demonstrating its viability in learning how to attack nonlinear CPS and identify potential vulnerabilities.

Computer systems organization↗
DOE OSTI2024

A multiscale anisotropic polymer network model coupled with phase field fracture

The study of polymers has continued to gain substantial attention due to their expanding range of applications, spanning essential engineering fields to emerging domains like stretchable electronics, soft robotics, and implantable sensors. These materials exhibit remarkable properties, primarily stemming from their intricate polymer chain network, which, in turn, increases the complexity of precisely modeling their behavior. Especially for modeling elastomers and their fracture behavior, accurately accounting for the deformations of the polymer chains is vital for predicting the rupture in highly stretched chains. Despite the importance, many robust multiscale continuum frameworks for modeling elastomer fracture tend to simplify network deformations by assuming uniform behavior among chains in all directions. Recognizing this limitation, our study proposes a multiscale fracture model that accounts for the anisotropic nature of elastomer network responses. At the microscale, damage in the chains is assumed to be driven by both the chain's entropy and the internal energy due to molecular bond distortions. In order to bridge the stretching in the chains to the macroscale deformation, we employ the maximal advance path constraint network model, inherently accommodating anisotropic network responses. As a result, chains oriented differently can be predicted to exhibit varying stretch and, consequently, different damage levels. To drive macroscale fracture based on damages in these chains, we utilize the micromorphic regularization theory, which involves the introduction of dual local-global damage variables at the macroscale. The macroscale local damage variable is obtained through the homogenization of the chain damage values, resulting in the prediction of an isotropic material response. The macroscale global damage variable is subjected to nonlocal effects and boundary conditions in a thermodynamically consistent phase field continuum formulation. Moreover, the total dissipation in the system is considered to be mainly due to the breaking of the molecular bonds at the microscale. To validate our model, we employ the double-edge notched tensile test as a benchmark, comparing simulation predictions with existing experimental data. Additionally, to enhance our understanding of the fracturing process, we conduct uniaxial tensile experiments on a square film made up of polydimethylsiloxane (PDMS) rubber embedded with a hole and notches and then compare our simulation predictions with the experimental observations. Furthermore, we visualize the evolution of stretch and damage values in chains oriented along different directions to assess the predictive capacity of the model. In conclusion, the results are also compared with another existing model to evaluate the utility of our model in accurately simulating the fracture behavior of rubber-like materials.

42 ENGINEERING↗
DOE OSTI2021

Performance of Pulsed Thermal Tomography Imaging with Machine Learning-Based Classification of Defects in Additively Manufactured Structures

Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of complex topology nuclear reactor parts from high-strength corrosion resistance alloys, such as stainless steel and Inconel. AM of metallic structures for nuclear energy applications is currently based on laser powder bed fusion (LPBF) process. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Integrity of AM structures needs to be evaluated nondestructively because material flaws could lead to premature failures in high temperature nuclear reactor environment. Currently, there exist limited capabilities to evaluate actual AM structures non-destructively. Pulsed Thermal Tomography Imaging (PTT) provides a capability for non-destructive evaluation (NDE) of subsurface defects in arbitrary size structures. The PTT method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PTT method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. Following initial qualification of an AM component for deployment in a nuclear reactor, a PTT system can also be used for in-service nondestructive evaluation (NDE) applications. In this report, we describe recent progress in enhancing PTT capabilities in detecting and visualizing microscopic defects in metallic specimens. The thermal tomography (TT) algorithm obtains depth reconstructions of spatial effusivity from the data cube of sequentially recorded surface temperatures. However, interpretation of TT images is non-trivial because of blurring of images with increasing depth. To address this challenge, we have developed a deep learning convolutional neural network (CNN) to classify size and orientation subsurface defects in simulated TT images. CNN is trained on a database of TT images created for a set of simulated metallic structures with elliptical subsurface voids. Test of CNN performance demonstrate the ability to classify radii and angular orientation of subsurface defects in TT images. In addition, we have shown that CNN trained on elliptical defects is capable of classifying irregular-shaped defects obtained from scanning electron microscopy (SEM) of stainless steel sections printed with LPBF.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

A novel regulator of the fungal phosphate starvation response revealed by transcriptional profiling and DNA affinity purification sequencing

Cells must accurately sense and respond to nutrients to compete for resources and establish growth. Phosphate is a critical nutrient source necessary for signaling, energy metabolism, and synthesis of nucleic acids, phospholipids, and cellular metabolites. During phosphate limitation, fungi import phosphate from the environment and liberate phosphate from phosphate-containing molecules in the cell. In the model filamentous fungus Neurospora crassa, the phosphate starvation response is regulated by the conserved transcription factor NUC-1. The activity of NUC-1 is repressed by a complex of the cyclin-dependent kinase MDK-1 and the cyclin PREG when phosphate is plentiful. When phosphate is limiting, NUC-1 repression by MDK-1/PREG is relieved by the cyclin-dependent kinase inhibitor NUC-2. We investigated the global response of N. crassa to phosphate starvation. During phosphate starvation, NUC-1 directly activated the expression of genes encoding phosphatases, nucleases, and a phosphate transporter and directly repressed genes associated with the ribosome. Additionally, NUC-1 indirectly activated the expression of an uncharacterized transcription factor, which we named nuc-3. NUC-3 directly repressed the expression of genes involved in phosphate acquisition and liberation after an extended period of phosphate starvation. Additionally, NUC-3 directly repressed the expression of the cyclin-dependent kinase inhibitor nuc-2. Thus, through the combination of NUC-3 direct repression of genes in the phosphate starvation response and nuc-2, an activator of the phosphate starvation response, NUC-3 serves to act as a brake on the phosphate starvation response after an extended period of phosphate starvation. This braking mechanism could reduce transcription, a phosphate-intensive process, under conditions of extended phosphate limitation.IMPORTANCEFungi have evolved regulatory networks to respond to available nutrients. Phosphate is often a limiting nutrient for fungi that is critical for many cellular functions, including nucleic acid and phospholipid biosynthesis, cell signaling, and energy metabolism. The fungal response to phosphate limitation is important in interactions with plants and animals. We investigated the global transcriptional response to phosphate starvation and the role of a major transcriptional regulator, NUC-1, in the model filamentous fungus Neurospora crassa. Our data show that NUC-1 is a bifunctional transcription factor that directly activates phosphate acquisition genes, while directly repressing genes associated with phosphate-intensive processes. NUC-1 indirectly regulates an uncharacterized transcription factor, which we named nuc-3. NUC-3 directly represses phosphate acquisition genes and nuc-2, an activator of the phosphate starvation response, during extended periods of phosphate starvation. Thus, NUC-3 acts as a brake on the phosphate starvation response to reduce phosphate-intensive activities, like transcriptional activation, when phosphate starvation persists.

DNA affinity purification sequencing↗
DOE OSTI2021

Capturing the Physics of MaNGA Galaxies with Self-supervised Machine Learning

As available data sets grow in size and complexity, advanced visualization tools enabling their exploration and analysis become more important. In modern astronomy, integral field spectroscopic galaxy surveys are a clear example of increasing high dimensionality and complex data sets, which challenges the traditional methods used to extract the physical information they contain. Here, we present the use of a novel self-supervised machine-learning method to visualize the multidimensional information on stellar population and kinematics in the MaNGA survey in a 2D plane. Our framework is insensitive to nonphysical properties such as the size of the integral field unit and is therefore able to order galaxies according to their resolved physical properties. Using the extracted representations, we study how galaxies distribute based on their resolved and global physical properties. We show that even when exclusively using information about the internal structure, galaxies naturally cluster into two well-known categories, rotating main-sequence disks and massive slow rotators, from a purely data-driven perspective, hence confirming distinct assembly channels. Low-mass rotation-dominated quenched galaxies appear as a third cluster only if information about the integrated physical properties is preserved, suggesting a mixture of assembly processes for these galaxies without any particular signature in their internal kinematics that distinguishes them from the two main groups. The framework for data exploration is publicly released with this publication, ready to be used with the MaNGA or other integral field data sets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Replace Human Intelligence with Fast and Smart Geometric Reasoning and Graph Neural Network to Accelerate Next Gen ModSim Workflows

We present an agent-guided approach to CAD geometry decomposition that automates hex/hybrid meshing with graph neural networks (GNNs) to accelerate next-generation ModSim workflows. Our end-to-end pipeline (i) reduces 3D boundary-representation (B-Rep) models to a 2D chordal axis skeleton (CAT) and then to a 1D bipartite graph of surface and curve nodes, (ii) assigns per node labels as Cubit® WebCut actions, (iii) trains a multi-action GNN under supervised learning, and (iv) predicts five surface-node and three curve-node actions on out-of-distribution test geometries. Each graph node carries geometric, topological, and meshing attributes drawn from the B-Rep “skin” and CAT “skeleton,” with two-way mappings across 3D↔2D↔1D representations to maintain traceability back to 3D CAD. The supervised learning model exhibits stable convergence of the binary cross-entropy loss and achieves 98.7% accuracy on unseen lattice models. To operationalize decision-making, we rank predicted commands by geometric significance and prototyped the agent-guided workflow through the Cubit® Meshing PowerTool GUI. As a stretch goal, we explore reinforcement learning (RL) to reduce or remove label requirements and to learn policies for action sequences that maximize total reward (e.g., size of hex-meshable regions and resulting hex mesh quality). When all-hex meshing is not feasible, the agent assists in producing hybrid meshes—prioritizing hex in critical regions and transitioning to tetrahedral elements (tets) elsewhere—maintaining fidelity while ensuring robustness. The overarching objective is to replace manual, heuristics-based decomposition with data-driven, reproducible automation, cutting meshing turnaround time by orders of magnitude. We anticipate direct impact on simulation workflows through intelligent, scalable decomposition of complex CAD models into hex-meshable subdomains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Integrative Modeling and Analysis of Fungal Central Carbon Metabolism

Over a thousand fungal genomes have been sequenced, yet manually curated genome-scale metabolic models (GEMs) are available for only a limited number of species. Moreover, these models have often been developed independently, leading to inconsistencies in namespaces, compartment definitions, and pathway representations that hinder comparative analysis, the systematic reuse of prior curation efforts, and the integration of consolidated metabolic knowledge. Here, we present the Consolidated Fungal Core Metabolism Model (CFCMM), constructed by integrating thirteen published fungal models spanning Ascomycota, Mucoromycota, and both Crabtree-positive and Crabtree-negative yeasts. We harmonized metabolites and reactions into a non-redundant shared ModelSEED ontological space, standardized compartmentalization, and refined gene–protein–reaction (GPR) rules. Using pathway-level visualization and systematic gap detection, we further improved the integrated network through literature-guided curation to correct stoichiometry, stereospecificity, and pathway architecture. Orthologous protein family reconstruction and functional annotation workflows were used to validate and inform GPR associations, with particular emphasis on ambiguous enzyme superfamilies and membrane-associated components. Using the resulting CFCMM, we built high-quality central carbon core models for each fungus and performed flux balance analysis to quantify ATP-yield variation under aerobic and anaerobic conditions, explicitly evaluating scenarios driven by differences in electron transport chain (ETC) composition. Simulations reproduced the expected fermentative yield of approximately 2 mmol ATP per mmol glucose under anaerobic conditions and separated the thirteen fungi into two bioenergetic groups under aerobic respiration based on Complex I status, with predicted yields of approximately 30 versus 22 mmol ATP per mmol glucose. Forcing flux through the alternative oxidase bypass further reduced ATP yields to approximately 12 and 4 mmol ATP per mmol glucose in Complex I-containing and Complex I-lacking fungi, respectively. Collectively, this work provides a manually curated, ModelSEED-consistent, and extensible fungal core metabolic template, deployed in DOE KBase as a resource for automated reconstruction of central carbon core models from any sequenced fungal genome. In addition, the CFCMM provides modular components for developing GEMs with more accurate energy predictions and enables robust comparative analyses of fungal bioenergetics and core metabolic diversity

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Seamless Wireless Communication Platform for Internet of Things Applications

The rapid growth of the Internet of Things (IoT) devices resulted in the proliferation of wireless technologies to cater to their increasing data rate requirements and support multiple applications. However, such ever-increasing wireless technologies present numerous challenges such as incompatible wireless standards, increased energy consumption, and insecure communication. The traditional gateways proposed in the literature suffers from limitations such as computational complexity, resource requirements, increased cost, and device size. We vision an era of seamless wireless communication to alleviate the aforementioned challenges in IoT applications. through three inter-dependent functionalities namely detection and identification of wireless technologies, energy-efficient transmit power control, and secure end-to-end communication. To prove the concept, a new gateway is proposed to achieve these three functionalities with only physical layer measurements so that the different communication protocols in the higher layers can be avoided. Novel schemes are conceptualized for resource-limited seamless IoT applications. Moreover, the conceptual seamless IoT platform is validated through software-based computer simulation and software-defined radio-based testbed implementation. Finally, the preliminary analysis demonstrates that the proposed platform has great potential in advancing seamless IoT applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Deep learning-driven super-resolution in Raman hyperspectral imaging: Efficient high-resolution reconstruction from low-resolution data

Deep learning (DL) has become an indispensable tool in hyperspectral data analysis, automatically extracting valuable features from complex, high-dimensional datasets. Super-resolution reconstruction, an essential aspect of hyperspectral data, involves enhancing spatial resolution, particularly relevant to low-resolution hyperspectral data. Yet, the pursuit of super-resolution in hyperspectral analysis is fraught with challenges, including acquiring ground truth high-resolution data for training, generalization, and scalability. The pressing issue of extended spectral acquisition times, notably for high-resolution scans, is a significant roadblock in hyperspectral imaging. Super-resolution methods offer a promising solution by providing higher spatial resolution data to expedite data collection and yield more efficient outcomes. This paper delves into a practical application of these concepts using Raman imaging, where spectral acquisition times can be prohibitively long. In this context, DL-based super-resolution models demonstrate their efficacy by predicting and reconstructing high-resolution Raman data from low-resolution input, eliminating the need for resource-intensive high-resolution scans. While previous work often relied on substantial high-resolution datasets, this study showcases the ability to achieve similar outcomes even with limited data, presenting a more practical and cost-effective approach. In conclusion, the results offer a glimpse into the transformative potential of this technology to streamline hyperspectral imaging applications by saving valuable time and resources through the successful generation of high-resolution data from low-resolution inputs.

42 ENGINEERING↗
DOE OSTI2025

Even Higher-Level Synthesis: An Exploration of AI Hardware Accelerators using HLS4ML

With the rise of artificial intelligence, the popularization of deep learning, and a constantly evolving industry, the demand for flexible and efficient tools has never been greater. As algorithms grow more complex, their runtime and energy consumption increase exponentially. Customized hardware accelerators, long used for specific mathematical operations, remain essential for managing modern applications' computational and power demands. Hardware accelerators can speed up complex computations by orders of magnitude, but their manual design and verification processes are often challenging and time-consuming. High-Level Synthesis (HLS) provides a solution by transforming high-level algorithm descriptions, typically written in C++ or SystemC, into synthesizable RTL suitable for hardware implementation. This approach reduces development time for RTL engineers while offering flexibility beyond what traditional handwritten RTL can provide. We extended this capability to the machine-learning domain with the open-source framework hls4ml, which allows neural networks trained in Python frameworks like Tensorflow or PyTorch to be synthesized into efficient hardware representations for the traditional FPGA and ASIC flows. This breakthrough addresses the growing need for reduced design turnaround and easy verification of ML hardware accelerators with low latency and power efficiency constraints. During this tutorial, we will demonstrate how Python complements HLS by simplifying the ML design process, bridging the gap between software and hardware development. Attendees will explore how we translate neural networks modeled in Python into fixed-point C++ models suitable for HLS workflows. We will dive into strategies like Value-Range Analysis and Quantization-Aware Training, which optimize these designs for deployment and evaluate their accuracy, power consumption, and energy efficiency. To exemplify these concepts, experts from Fermilab will share their experiences applying this technology to high-energy physics experiments, where real-time, low-latency processing is critical. Over the years, Fermilab engineers have demonstrated how deep neural networks, optimized for hardware using hls4ml, can meet the stringent requirements of trigger systems at the CERN Large Hadron Collider. These systems rely on rapid decision-making to process immense data volumes while retaining only the most relevant events for further analysis. The application of hls4ml has also been extended to innovative technologies like smart pixel arrays. These smart pixels integrate ML inference capabilities directly into sensor devices, enabling localized data processing at the pixel level. This approach drastically reduces the need to transmit raw data to external processing units, significantly decreasing power consumption and latency. By embedding neural networks within the pixel architecture, the smart pixels can identify and prioritize relevant data in real time, providing a highly efficient solution for edge computing in scenarios such as particle detectors and imaging systems. Fermilab's work highlights the potential of hardware-accelerated ML in scenarios where both speed and power efficiency are mission-critical. Through this tutorial, attendees will gain valuable insights into the challenges and solutions of deploying ML in hardware. Understanding how HLS and hls4ml streamline the development of neural network-based hardware accelerators is fundamental for the industry's future. Participants will learn how these technologies are shaping the future of AI and scientific computing.

Di Guglielmo, Giuseppe [Fermilab]↗
DOE OSTI2022

Do Machine Learning Approaches Offer Skill Improvement for Short-Term Forecasting of Wind Gust Occurrence and Magnitude?

Abstract Wind gusts, and in particular intense gusts, are societally relevant but extremely challenging to forecast. This study systematically assesses the skill enhancement that can be achieved using artificial neural networks (ANNs) for forecasting of wind gust occurrence and magnitude. Geophysical predictors from the ERA5 reanalysis are used in conjunction with an autoregressive term in regression and ANN models with different predictors, and varying model complexity. Models are derived and assessed for the warm (April–September) and cold (October–March) seasons for three high passenger volume airports in the United States. Model uncertainty is assessed by deriving models for 1000 different randomly selected training (70%) and testing (30%) subsets. Gust prediction fidelity in independent test samples is critically dependent on inclusion of an autoregressive term. Gust occurrence probabilities derived using five-layer ANNs exhibit consistently higher fidelity than those from regression models and shallower ANNs. Inclusion of the autoregressive term and increasing the number of hidden layers in ANNs from 1 to 5 also improve the model performance for gust magnitudes (lower RMSE, increased correlation, and model standard deviations that more closely approximate observed values). Deeper ANNs (e.g., 20 hidden layers) exhibit higher skill in forecasting strong (17–25.7 m s −1 ) and damaging (≥25.7 m s −1 ) wind gusts. However, such deep networks exhibit evidence of overfitting and still substantially underestimate (by 50%) the frequency of strong and damaging wind gusts at the three airports considered herein. Significance Statement Improved short-term forecasting of wind gusts will enhance aviation safety and logistics and may offer other societal benefits. Here we present a rigorous investigation of the relative skill of models of wind gust occurrence and magnitude that employ different statistical methods. It is shown that artificial neural networks (ANNs) offer considerable skill enhancement over regression methods, particularly for strong and damaging wind gusts. For wind gust magnitudes in particular, application of deeper learning networks (e.g., five or more hidden layers) offers tangible improvements in forecast accuracy. However, deeper networks are vulnerable to overfitting and exhibit substantial variability with the specific training and testing data subset used. Also, even deep ANNs reproduce only half of strong and damaging wind gusts. These results indicate the need for future work to elucidate the dynamical mechanisms of intense wind gusts and advance solutions to their prediction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Autonomous Tools for Attack Surface Reduction (Final Report)

The electric power grid is a complex critical infrastructure that forms the lifeline of modern society, and its secure and reliable operation is of paramount importance to national security and economic wellbeing. However, recent findings documented in authoritative sources indicate the threat of cyber-based attacks growing in numbers and sophistication. However, securing the grid against stealthy cyberattacks is a challenging task due to legacy nature of the infrastructure coupled with dynamic nature of threat landscape and ever-growing sophistication of the adversaries. Additionally, the grid’s attack surface continues to grow with the increased dependence on digital communications and control that now extends to each consumer through smart meters and distributed energy resources. Unfortunately, this expansive surface increases the grid’s vulnerability and further exposes critical control systems in both substations and control centers. To respond to this emerging need, we had successfully assembled an interdisciplinary team with academic- industry partnership to successfully conduct research, development, evaluation, demonstration, and commercialization of attack surface reduction tools, whose goal was to significantly reduce the cyber attack surface in the North American power grid. Our proposed project was a synergistic collaborative effort leveraging the synergistic expertise of the team members across power systems, cyber security and CPS security, testbeds, field deployments and demonstration, and successful commercialization. The following are the specific tasks that have been successfully completed two phases (2016-2020). Phase I: Task 1: Developed and implemented a robust Project Management and Data Management Plan, coupled with a well thought out Risk Mitigation Plan. Task 2.1: Developed a comprehensive framework that continually assesses and autonomously reduces the attack surface for the power grid control environment spanning across substations, control center and the SCADA network to significantly reduce the risks of cyber attacks. Task 2.2: Developed attack surface analysis techniques, metrics, and tools that assess the attack surface at multiple levels including the control center, substations, and the SCADA network. Task 2.3: Developed attack surface reduction techniques and tools that dynamically reduce attack surface and hence increase attacker’s cost without interfering in the critical functions of the system. Task 2.4: Prototyped, implemented, and quantitatively evaluated/validated the techniques and tools on a realistic industrial CPS security testbed environment by leveraging the unique resources of the team. Task 3: Developed Commercialization plan to transition the developed tools into power system industry stakeholders for a broader adoption by leveraging the expertise of our industrial members. Phase II: Task 4: Successfully completed field demonstration, verification, and evaluation of the effectiveness of the attack surface analysis and reduction techniques on a realistic utility testbed environment. This also involved the development of realistic scenarios, sound metrics, data sets, evaluation criteria, and documentation. Technology integration & Field demonstration: The project had significantly advanced the state-of-the-art research and practice in improving the cybersecurity of our nation’s power grid infrastructure against cyber threats. In particular, the proposed, designed, and deployed attack surface analysis and reduction algorithms and tools have contributed to significantly reducing the exposure and risk of the devices, substations, and the integrated SCADA/EMS/ DMS grid environment to cyber threat. Strong demonstration and evaluation techniques have verified the feasibility of the developed techniques on realistic cyber-physical testbeds and utility partner's real grid environment, and collaborative research and evaluation of attack surface reduction techniques (for wide-are monitoring and control) within a vendor (GE) EMS platform. The Attack Host Analyzer (AHA) tool that was developed through this project was made available through GitHub.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Coastal-Urban-Rural Atmospheric Gradient Experiment (CoURAGE) Science Plan

Understanding the mechanisms governing the urban atmospheric environment is critical for informing urban populations regarding the impacts of climate change and associated mitigation and adaptation measures. Earth system (climate and weather) models have not yet been adapted to provide accurate predictions of climate and weather variability within cities, nor do they provide well-tested representations of the impacts of urban systems on the atmospheric environment. These limitations are largely due to limited field data available for testing and development of these models. We will deploy the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s first Mobile Facility (AMF1) to the mid-Atlantic region surrounding the city of Baltimore for the Coast-Urban-Rural Atmospheric Gradient Experiment (CoURAGE). This deployment will create a four-node regional atmospheric observatory network including Baltimore and its three primary surrounding environments – rural, urban, and bay. CoURAGE investigators will study the interactions among the Earth’s surface, the atmospheric boundary layer, aerosols and atmospheric composition, clouds, radiation, and precipitation at each site, and examine how the spatial gradients across the region interact to create the climate conditions in Baltimore. This study will determine the degree to which Baltimore’s atmospheric environment depends on interactive feedbacks in the atmospheric system and the degree to which conditions in Baltimore depend on the surrounding environment. Some topics of interest include how urban land management exacerbates heat waves, the impact of regional mesoscale winds (nocturnal jet, bay breeze) on urban air pollution and cloud cover, and the impact of the urban heat island and aerosol production on heavy precipitation events. Understanding this integrated coast-urban-rural system quantitatively and with good accuracy and precision is critical to informing climate adaptation and mitigation efforts in the city of Baltimore. The understanding gained should be applicable to many similar coastal, mid-latitude urban centers. Another important objective of CoURAGE is to improve the representation of the climate of coastal cities in Earth systems models (ESMs). CoURAGE investigators will use the observations to test current ESMs, identify weaknesses and work towards improved simulations of this complex environment. The ARM core facility will be deployed in the city of Baltimore, complementing the Baltimore Social-Environmental Collaborative (BSEC), a DOE urban integrated field laboratory (UIFL). Ancillary sites will be deployed to rural Maryland northwest of Baltimore, and to the southern end of Kent Island within Chesapeake Bay. The fourth node will be a long-term atmospheric observatory operated in Beltsville, Maryland by Howard University and the Maryland Department of the Environment. Measurements will be conducted for one year, starting in December of 2024. There will be two intensive operational periods (IOPs), one in summer and one in winter, when the ancillary sites will be enhanced with additional balloon launches, tethered balloon system (TBS) operation, and added atmospheric composition measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A New Modeling Framework for Geothermal Operational Optimization with Machine Learning (GOOML)

Geothermal power plants are excellent resources for providing low carbon electricity generation with high reliability. However, many geothermal power plants could realize significant improvements in operational efficiency from the application of improved modeling software. Increased integration of digital twins into geothermal operations will not only enable engineers to better understand the complex interplay of components in larger systems but will also enable enhanced exploration of the operational space with the recent advances in artificial intelligence (AI) and machine learning (ML) tools. Such innovations in geothermal operational analysis have been deterred by several challenges, most notably, the challenge in applying idealized thermodynamic models to imperfect as-built systems with constant degradation of nominal performance. This paper presents GOOML: a new framework for Geothermal Operational Optimization with Machine Learning. By taking a hybrid data-driven thermodynamics approach, GOOML is able to accurately model the real-world performance characteristics of as-built geothermal systems. Further, GOOML can be readily integrated into the larger AI and ML ecosystem for true state-of-the-art optimization. This modeling framework has already been applied to several geothermal power plants and has provided reasonably accurate results in all cases. Therefore, we expect that the GOOML framework can be applied to any geothermal power plant around the world.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components (Final Technical Report)

Metal Additive Manufacturing (AM) is a promising method for cost-efficient fabrication of complex shape structures for applications in harsh environment, such as in a nuclear reactor. However, internal defects (pores) occur in high-strength AM alloys, which are manufactured with Laser Powder Bed Fusion (LPBF) AM method. Pulsed Infrared Thermography (PIT) is an efficient nondestructive evaluation (NDE) method to examine actual structures, because this method offers one-sided non-contact measurements, and fast processing of large sample areas. However, imaging of material defects, particularly defects with sizes at microscopic level, is challenging. In this report, we benchmark the performance of several Unsupervised Learning (UL) algorithms designed to enhance imaging of microscopic defects in metals with PIT. UL aims to learn the latent principal patterns (dictionaries) in PIT data to detect defects with minimal human supervision. Performance of Independent Component Analysis (ICA), Sparse Coding (SC), Principal Component Analysis (PCA) and Exploratory Factor Analysis (EFA) was compared using F-score, UL model training time and defects reconstruction time. We obtained the average F-score of 0.75, and a highest F-score of 0.89 for the EFA algorithm. Overall, EFA outperforms other UL algorithms considered in this study. In another approach, we investigate Thermal Tomography (TT), which is a computational method for reconstruction of depth profile of internal material defects from PIT nondestructive evaluation (NDE). TT algorithm obtains depth reconstructions of thermal effusivity, which has been shown to provide visualization of subsurface internals defects in metals. In many applications, one needs to determine the defect shape and orientation from reconstructed effusivity images. Interpretation of TT images is non-trivial because of blurring, which increases with depth due to heat diffusion-based nature of image formation. We have developed a deep learning convolutional neural network (CNN) to classify size and orientation of subsurface material defects in TT images. CNN was trained with TT images produced with computer simulations of 2D metallic structures (thin plates) containing elliptical subsurface voids. Performance of CNN was investigated using test TT images developed with computer simulations of plates containing elliptical defects, and defects with shape imported from scanning electron microscopy (SEM) images. CNN demonstrated the ability to classify radii and angular orientation of elliptical defects in previously unseen test TT images. We have also demonstrated that CNN trained on TT images of elliptical defects is capable of classifying shape and orientation of irregular defects. Training the CNN on irregular defect shapes instead of on elliptical shapes would make the resulting classifications more descriptive of actual defect shapes. However, this requires a much higher volume of SEM images of material defects, which are difficult to obtain because of random occurrence of defects in LPBF. To address this challenge, we developed a generative adversarial network (GAN) to augment the existing dataset of SEM defect images. The GAN model is demonstrated to create novel yet realistic defect shapes that can be used as input for simulated PTT images to train CNN. We also investigate several approaches based on Gaussian Random Circle and Bezier Curves for constructing parametric models of irregular-shape defects.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Missing data in multi-omics integration: Recent advances through artificial intelligence

Biological systems function through complex interactions between various ‘omics (biomolecules), and a more complete understanding of these systems is only possible through an integrated, multi-omic perspective. This has presented the need for the development of integration approaches that are able to capture the complex, often non-linear, interactions that define these biological systems and are adapted to the challenges of combining the heterogenous data across ‘omic views. A principal challenge to multi-omic integration is missing data because all biomolecules are not measured in all samples. Due to either cost, instrument sensitivity, or other experimental factors, data for a biological sample may be missing for one or more ‘omic techologies. Recent methodological developments in artificial intelligence and statistical learning have greatly facilitated the analyses of multi-omics data, however many of these techniques assume access to completely observed data. A subset of these methods incorporate mechanisms for handling partially observed samples, and these methods are the focus of this review. We describe recently developed approaches, noting their primary use cases and highlighting each method's approach to handling missing data. We additionally provide an overview of the more traditional missing data workflows and their limitations; and we discuss potential avenues for further developments as well as how the missing data issue and its current solutions may generalize beyond the multi-omics context.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Exploring temporal community evolution: algorithmic approaches and parallel optimization for dynamic community detection

Abstract Dynamic (temporal) graphs are a convenient mathematical abstraction for many practical complex systems including social contacts, business transactions, and computer communications. Community discovery is an extensively used graph analysis kernel with rich literature for static graphs. However, community discovery in a dynamic setting is challenging for two specific reasons. Firstly, the notion of temporal community lacks a widely accepted formalization, and only limited work exists on understanding how communities emerge over time. Secondly, the added temporal dimension along with the sheer size of modern graph data necessitates new scalable algorithms. In this paper, we investigate how communities evolve over time based on several graph metrics under a temporal formalization. We compare six different algorithmic approaches for dynamic community detection for their quality and runtime. We identify that a vertex-centric (local) optimization method works as efficiently as the classical modularity-based methods. To its advantage, such local computation allows for the efficient design of parallel algorithms without incurring a significant parallel overhead. Based on this insight, we design a shared-memory parallel algorithm DyComPar , which demonstrates between 4 and 18 fold speed-up on a multi-core machine with 20 threads, for several real-world and synthetic graphs from different domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Sequence2Self: Self-supervised image sequence denoising of pixel-level spray breakup morphology

Optical imaging of fast and transient phenomena such as the turbulent breakup of liquid sprays exhibit low signal-to-noise ratios due to the limited illumination intensity relative to the short exposure time. Image denoising is required to facilitate physical studies over these data but is challenging due to the absence of clean ground-truths and the stringency of the denoising task (e.g., strong and complex noise, limited resolution, preserving physical fidelity), preventing supervised and existing un-/self-supervised deep learning methods. To this end, Sequence2Self (Seq2S) is proposed, an extension of Self2Self (S2S) to image sequences that leverages both the signal’s spatial and temporal correlation. Seq2S is demonstrated on time-resolved x-ray phase contrast imaging of liquid jet fuel sprays in a gas turbine combustor, which possesses all of challenges detailed above. Experiments are conducted across four fuels with different breakup morphology using various state-of-the-art methods. Overall, many of the methods failed and Seq2S was most successful: (1) Accurate spray structures were reconstructed with consistent evolution across frames void of artifacts. (2) The performance was robust, invariant to the hyperparameter choice. (3) Computational time is short and can be made eligible for real-time denoising. In particular, the images denoised by Seq2S showed spray droplet diameter distributions with near-zero Kullback–Leibler divergence (0.01 ± 0.01) to a cleaner reference, whereas the second best method yielded 0.06 ± 0.03. In conclusion, this suggests that Seq2S can be reliably used prior to subsequent quantitative spray analyses as it retains (if not, improves) the statistical physical properties of the data.

97 MATHEMATICS AND COMPUTING↗