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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2024

Custom Accessors: Enabling Scalable Data Ingestion, (Re-)Organization, and Analysis on Distributed Systems

The emerging class of high velocity and high volume data analytic workflows comprise interwoven data ingestion, organization, and processing stages, with ingestion and organization steps often contributing comparable or even higher computational costs than actual processing steps. Since complex workflows consist of a variety of phases that view and use data differently, being able to construct efficient, scalable, distributed data structures (arrays, vectors, sets, maps, and multi-maps) is essential and requires custom methods to extend and shrink containers, analyze and position data, and, maintain globallyconsistent meta-data. In this paper, we propose a novel datastructure access paradigm based on the concept of Accessors. At a high level, accessors are customizable callable objects that can modify the behavior of insert, read, update, and delete operations for distributed containers while preserving atomicity guarantees. Accessors provide a very clean and natural way to implement a variety of programming patterns, e.g., conditional insertion/deletion and cascading computations, which would be otherwise hard (or even impossible) to express in parallel and distributed settings without using locks. We demonstrate the practicality and usefulness of our approach with two representative use cases and study the performance of these applications on a distributed High-Performance Computing system. Our analysis highlights that our proposed abstraction allows for an effective overlapping and concurrent execution of different workflow steps (e.g., data ingestion and analysis), which in a conventional analytics pipeline would execute sequentially, contributing cumulatively to the overall latency.

Castellana, Vito G. [BATTELLE (PACIFIC NW LAB)] (O↗
DOE OSTI2024

Improving I/O-aware Workflow Scheduling via Data Flow Characterization and trade-off Analysis

The scientific computing paradigm has transitioned from compute-intensive to I/O-intensive and memory-intensive in the past decade, especially when data-driven science has become common practice. Numerous empirical I/O-aware scheduling optimizations have been developed by incorporating I/O capacity and bandwidth as constraints into scheduling. Unfortunately, there is a lack of data flow (I/O) characterization tool and an understanding of trade-offs between concurrency, locality, and I/O bandwidth. To bridge the gap, this work 1) presents a set of descriptors to characterize, organize, and visualize I/O profiles, including flow size, I/O bandwidth, and operation count, which group data flows by I/O types, tasks, and files; 2) proposes an I/O Roofline model-based trade-off analysis to find the optimal trade-off between flow operational intensity, concurrency, and flow performance. The I/O descriptors generate useful insights into complicated I/O behaviors, suggesting distinct concurrency, storage, and scheduling to be used by types, tasks, and files. The proposed trade-off analysis guides scheduling decisions that generate resource assignment with the best flow parallelism. We evaluate our I/O-aware scheduling methodology on a highly I/O-intensive workflow–1000 Genomes. The experimental results demonstrate speedups of up to 2.4× compared to the state-of-the- art methods.

Guo, Luanzheng [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2024

Automated Framework for Groundwater Monitoring Using DWT with LSTM and Transformers

Environmental monitoring is critical for safeguarding public health and ecological well-being. Traditional data structuring and workflow monitoring methods consume significant time and effort, hindering timely insights and effective decision-making. Our study addresses this challenge by presenting an AI framework that automates data cleaning, structuring, and modeling processes, specifically targeting applications in groundwater monitoring. By leveraging automation for data processing and model training, our framework establishes a novel and efficient paradigm for environmental monitoring, with its potential application to the vast network of over a hundred Department of Energy Environmental Management (DoE-EM) cleanup sites across the country. It analyzes data streams from a network of groundwater Internet-of-Things (IoT) sensors deployed at the Savannah River Site (SRS) for prediction modeling. This allows human experts to focus on analysis and decision-making, ultimately leading to better environmental outcomes.The framework employs multivariate time-series forecasting methods to study and model the behavior of varying chemical analytes. The continuous learning process is enabled by utilizing deep learning techniques. It allows the framework to become more nuanced in its analysis over time, adapting to the specific characteristics of the environmental site and the evolving nature of contaminant behavior. Deep learning models known for sequence modeling, LSTM, and Transformers are employed for time series forecasting. Data processing and structuring are essential components significantly impacting the final model's performance. This hypothesis was proven by presenting a comparative analysis of model performance with processed and unprocessed data. The feature engineering approach utilized was the Discrete Wavelet Transform, which works well with time series data.

Discrete Wavelet Transform (DWT)↗
DOE OSTI2024

Diaspora: Resilience-Enabling Services for Real-Time Distributed Workflows

The need for real-time processing to enable automated decision making and experimental steering has driven a shift from high-performance computing workflows on a centralized system to a distributed approach that integrates remote data sources, edge devices, and diverse compute facilities. Under this paradigm, data can be processed close to the source where it is generated, thus reducing latency and bandwidth usage. System resilience is thus a key challenge, requiring distributed workflows to survive component failures and to meet stringent quality-of-service requirements, which results in the need to mitigate anomalies such as congestion and low availability of resources. To address these challenges, we propose Diaspora, a unified resilience framework that is inspired by event-driven communication patterns used in public clouds. Specifically, we propose an event fabric that extends across sites, facilities, and computations to provide timely, reliable, and accurate information about data, application, and resource status. On top of the event fabric, we build resilience-enabling services that combine QoS-aware data streaming, resilient data views, resilient compute and data resources, and anomaly detection and prediction, all of which collectively enhance workflow resilience for these scientific cases.

Rao, Nageswara↗
DOE OSTI2024

Budget-Constrained Sizing of Renewable and Energy Storage Systems for Farm-Scale Ammonia Production Within the Food-Energy-Water Nexus

In the transition toward sustainable agriculture, farms have emerged as eco-friendly pioneers, harnessing clean hybrid wind and solar systems to improve farm performance. A concern in this paradigm is the effective sizing of renewable energy systems to ensure optimal energy use within budget considerations. This research focuses on optimizing renewable energy sizing in small-scale ammonia production to meet specific farm demands and enhance local resilience, emphasizing the interplay between environmental and economic factors. These findings promise increased energy efficiency and sustainability in this innovative agricultural sector. Additionally, our approach considers small-scale ammonia plant needs and the dynamic relationships between ammonia, water, and farm demands. Simulations demonstrate substantial cost savings in farm electricity consumption. Specifically, scenarios with renewable energy integration in the farm can reduce at least 13% electricity cost compared to a grid-dependent system in the 15-year simulation.

ammonia↗
DOE OSTI2025

IRIS-MEMFLOW: Data Flow-Enabled Portable Memory Orchestration in IRIS Runtime for Diverse Heterogeneity

Task-based programming models and execution paradigms provide a means to decompose a computation by expressing it as a graph in which each node represents a specific computation operating on memory objects and the edges define the dependencies in the execution flow. In this execution model, independent nodes in the graph can be executed concurrently in different computing devices, making it suitable for heterogeneous systems in which computing devices with different architectures coexist. However, careful memory orchestration across heterogeneous devices is needed because copies of the same memory object may reside in multiple devices during execution. Manually ensuring such an orchestration is quite challenging. Not only must an application developer guard against race conditions, but they must also optimize data movement between the host and devices because unnecessary data movement significantly impacts performance. To mitigate these challenges, we enhance the IRIS heterogeneous runtime and introduce IRIS-MEMFLOW–a data flow–enabled portable memory abstraction for seamlessly orchestrating memory in diverse heterogeneous computing environments. By using data-flow analysis, IRIS-MEMFLOW guards against race conditions while multiple heterogeneous devices access memory objects. IRIS-MEMFLOW also optimizes data movement between the host and devices without manual intervention. As a result, IRIS provides improved programming productivity, performance, and portability for multidevice heterogeneous executions in high-performance computing and cloud systems that run diverse architectures from different vendors. The efficacy of IRIS-MEMFLOW is evaluated through experiments that show its capability in terms of programming productivity, multidevice heterogeneity, portability, and low overhead versus the state of the art.

Monil, M. A. H. [ORNL] (ORCID:0000000334194037)↗
DOE OSTI2026

Fidelity Comparison of Time-Bin and Fock State Encoding in Hybrid Quantum Systems Under Channel and Transduction Effects

Future quantum networks are expected to integrate a heterogeneous combination of quantum systems, owing to the diverse advantages offered by different physical platforms in terms of scalability, coherence times, and interfacing capabilities. Within the context of this emerging quantum communication paradigm, this paper presents an analytical comparison of two photonic encoding schemes—time-bin and Fock state (single rail)—in hybrid quantum systems where flying qubits are entangled with stationary matter qubits. We evaluate their resilience against fiber channel and quantum transduction effects by calculating the fidelity of the final states relative to their ideal forms. Employing the characteristic function approach, we derive analytical fidelity expressions and investigate their dependence on parameters such as transmissivity, noise levels, fiber length, and source generation success probability. Additionally, we simulate the scenario with a dedicated QuTiP software implementation to verify the validity of the theoretical models. Our findings reveal that due to its inherent single-mode structure, the Fock state encoding consistently outperforms time-bin encoding in fidelity, as this structure significantly minimizes susceptibility to losses compared to the two-mode nature of the time-bin scheme. This analysis offers valuable insights for future hybrid quantum communication and information processing applications.

Fiorini, Francesco [Pisa U.]↗
DOE OSTI2024

Boundary-Aware Adversarial Learning Domain Adaption and Active Learning for Cross-Sensor Building Extraction

The use of convolutional neural networks (CNNs) for building extraction from remote sensing images has been widely studied and many public datasets have been made available for accelerating development of these CNN models. Yet adapting pretrained models at scale in real-world scenarios remains a challenging task. The main barrier is that certain new labels are still needed to compensate for domain shifting between the labeled data and new images that potentially cover new geographic locations or that are from a different sensor. In this article, we propose to add informatively labeled samples from a new image pool under the paradigm of active learning. To select the most useful samples based on model uncertainty, we first tackle the problem of uncalibrated uncertainty estimation due to distribution shifting by adapting feature extractors with boundary-based adversarial learning. Calibrated uncertainty is used as the query criterion in the active learning process, where the most uncertain samples are selected for annotation and included for model retraining. The proposed workflow was tested with three data pairs in which each workflow represents a scenario often encountered in real-world applications, including adapting pretrained models to new images collected with different sensors or to new geographic areas where appearances and types of buildings are very different. Compared to several baselines, including random sampling, temperature scaling (a well-known uncertainty calibration technique), different query strategies, and active domain adaptation methods, the proposed workflow shows that strategically querying a smaller set of samples for labeling achieves comparable or better building extraction performance. The proposed method reduces the number of labeled samples required to achieve sufficient model accuracy, thus significantly reducing hundreds of person-hours for labeled data creation. In addition, we include a few considerations when deploying this workflow in a GPU cluster that can be easily adapted to achieve operational building extraction model retraining.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Converged Computing: A Best of Both Worlds of High-Performance Computing and Cloud

Collaboration between Cloud and High Performance Computing (HPC) communities has accelerated in the last half decade. A common goal to run batch workloads combined with a desire for reproducibility, automation, and optimization has led to successful projects that range from container technologies to workload management and security. This span of current and future work defines a novel “Converged Computing” paradigm that aims to combine the best of both worlds, both from a technological and cultural standpoint. Furthermore, in this Special Issue, we review common themes in the space, showcasing current work and encouraging a continued effort toward innovative ideas that will enable the next generations of scientific discovery.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Graph-Based Attention Mechanisms for Solving the AC Optimal Power Flow Problem in Electrical Power Networks

With the increasing complexity and data availability in modern power systems, learning-based approaches to AC Optimal Power Flow (AC OPF) have garnered significant attention. In particular, the structure of smart grids lends itself naturally to graph-based representations, where Graph Neural Networks (GNNs) can capture spatial and relational dependencies. This paper investigates attention-based GNN architectures tailored to heterogeneous graph representations of electric grids. We evaluate two major paradigms: relational attention, which distinguishes between edge types during message passing, and meta-path attention, which captures high-level semantics through multi-hop, typed paths. Using a large corpus of public AC OPF scenarios, we benchmark representative models of each type of attention. Our results demonstrate the benefits of heterogeneous attention-based models in accurately capturing grid dynamics; heterogeneous attention models achieve superior performance in both standard and perturbed settings. The findings highlight the importance of semantic-aware architectures for improving prediction robustness and interpretability in power system applications.

Trigui, Ali [Qubit Engineering Inc.]↗
DOE OSTI2025

Electromagnetic Transient Simulation of Large-Scale Inverter-Based Resources With High-Granularity

The power grid is undergoing a significant transformation with the rapid increase in inverter-based resources (IBRs), including large-scale photovoltaic (PV) plants. Ensuring reliable and resilient grid operation in this new paradigm necessitates high-granularity electromagnetic transient (EMT) modeling that accurately captures the behavior of individual inverters and their interactions within IBR plants. Central to this approach is the detailed representation of both the IBR plant’s collector system and the dynamics of individual inverters. To achieve this, a high-granularity EMT model of a large-scale PV plant has been developed using advanced simulation algorithms, including matrix splitting and the Schur complement. These proposed techniques significantly enhance simulation speed, numerical stability, and accuracy while improving the modularity and efficiency of the collector system’s representation. The effectiveness of the proposed methods is validated through simulations of a representative large-scale PV plant consisting of 125 individual PV inverters, 25 IBR unit transformers, and a 52-bus collector system.

Choi, Jongchan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2024

Bilevel Nodal Behind-the-meter Solar Disaggregation Under Unexpected Extreme Weather Conditions

As the power grid undergoes significant paradigm shift due to the increasing penetration of renewable generation, the ever-growing installation of behind-the-meter (BTM) solar generation in the power grid also has a significant impact on nodal loads, posing challenges on transmission operators. Furthermore, increasing frequent and severe extreme weather events intertwine with ubiquitous BTM solar generations and have amplified the challenges of accurately model nodal load profiles, especially under the lack of ground-truth information for verification. To tackle these challenges, this paper introduces a bilevel model that utilizes year-long data (e.g., proxy solar, zonal load, and individual node load profiles) to disaggregate metered profiles into actual demand and BTM solar generation at each transmission node. The proxy solar not only scales the BTM solar generation of individual nodes but also create a compensation term for enhancing performance on days with unexpected extreme weather events. The proposed algorithm is validated with real-world PJM Interconnection data during unexpected events like the recent Winter Storm Elliott. For quantitative evaluations, a novel Score error is introduced, which is based on mean percentages and load scales and offers a universal assessment method suitable for all nodes and different data formats (e.g., normalized or raw values).

behind-the-meter solar, load disaggregations, load↗
DOE OSTI2025

PQML: Enabling the Predictive Reproducibility on NISQ Machines for Quantum ML Applications

Quantum computing represents a groundbreaking approach to high-performance computing. In recent years, quantum computers have progressed from single-qubit processors to systems boasting over 400 qubits. The presence of such a large number of qubits offers significant advantages, including enhanced computational speed—a capability beyond classical computing methods. However, the current stage of quantum computing is referred to as the noisy intermediate-scale quantum (NISQ) era. The existence of noise in this era presents challenges in testing quantum computing applications, leading to considerable variance in application results. Furthermore, the diverse noise characteristics observed across different machines exacerbate this issue, complicating the selection of the appropriate machine for application execution. In response to these challenges, we introduce our Predictive Quantum Machine Learning (PQML) tool. This tool is designed to predict outcomes when executing identical quantum machine learning applications—specifically, a critical suite of variational quantum algorithms—across various quantum computers during the NISQ era. This effort relies on data collected over a 12-month period. To the best of our knowledge, this study represents the first attempt to ensure reproducibility across quantum computers for complex circuits. Additionally, we have developed a model capable of forecasting the accuracy of quantum computers for variational quantum algorithms, with a particular emphasis on quantum machine learning as a case study.

Senapati, Priyabrata [Kent State University]↗
DOE OSTI2025

Visualization of Noisy and Less Noisy Computational Basis States in Quantum Computing

Quantum computing technology holds substantial promise as a reliable computational paradigm. However, current noisy intermediate scale quantum (NISQ) systems, are significantly impacted by noise originating from hardware inconsistencies. This noise causes errors and lowers output fidelity. So we must find which basis states cause errors. However, there are two main challenges in analyzing noise corresponding to basis states. First, the noise distribution data is high dimensional in nature, thereby making its analysis challenging. Second, although functional box plots have been used in the state of the art research to understand such a high dimensional data, they suffer from clutter and occlusion issues because of overplotting. In this study, we introduce an innovative visualization pipeline to address the aforementioned challenges to provide a clear depiction of noisy and less-noisy basis states. Specifically, our proposed visualization pipeline comprises three stages namely, low dimensional embedding, clustering, and violin plot visualization, to reduce visual clutter and effectively analyze high-dimensional noise distribution data. Our analysis uses quantum machine learning (QML) circuits as case study for drawing a distinction between noisy and less noisy basis states.

Senapati, Priyabrata [Kent State University]↗
DOE OSTI2024

Labeling sequential data from noisy annotations

Crowdsourcing algorithms often work under the assumption that the data samples are independent. Recent work has shown that data dependence, such as temporal correlations in sequential data, can be leveraged to improve the label quality. Existing methods that exploit this special structure rely on third-order statistics of the annotator outputs to ensure the identifiability of key latent parameters, which are costly to acquire. This work proposes an approach for integrating crowdsourced annotations under the Dawid-Skene/Hidden Markov Model (DS-HMM) for sequential data based on second-order statistics, which naturally enjoys a lower sample complexity. An effective algorithm is proposed to tackle the challenging optimization problem associated with the proposed estimator. Numerical experiments showcase the effectiveness of the data labeling paradigm.

Marrinan, Timothy P.↗
DOE OSTI2024

Enabling HPC Scientific Workflows for Serverless

The convergence of edge computing, big data analytics, and AI with traditional scientific calculations is increasingly being adopted in HPC workflows. Workflow management systems are crucial for managing and orchestrating these complex computational tasks. However, it is difficult to identify patterns within the growing population of HPC workflows. Serverless has emerged as a novel computing paradigm, offering dynamic resource allocation, quick response time, fine-grained resource management and auto-scaling. In this paper, we propose a framework to enable HPC scientific workflows on serverless. Our approach integrates a widely used traditional HPC workflow generator with an HPC serverless workflow management system to create benchmark suites of scientific workflows with diverse characteristics. These workflows can be executed on different serverless platforms. We comprehensively compare executing workflows on traditional local containers and serverless computing platforms. Our results show that serverless can reduce CPU and memory usage respectively by 78.11% and 73.92% without compromising performance.

Andrei da silva, Anderson↗
DOE OSTI2024

State-of-the-Art Medium- and High-Voltage Silicon Carbide Power Modules, Challenges and Mitigation Techniques: A Review

Silicon carbide (SiC) power modules have been demonstrated potential for improving power density and efficiency for low-voltage power electronics systems. This has resulted in a paradigm shift toward development of medium-voltage and high-voltage (MV/HV) SiC power modules to revolutionize the future power grid and transportation systems. However, designing MV/HV SiC power modules involves significant design challenges due to higher blocking voltage and exacerbation of side effects due to high switching dv/dt and di/dt of SiC devices-concerns that may not be as critical as in low-voltage module development. This article reviews the development of state-of-the-art MV/HV SiC power modules, ranging from 3.3 kV to 40 kV, from both industry and academia. First, a discussion on SiC modules based on voltage level is presented. This is followed by a discussion of challenges associated with designing and testing MV/HV modules- including parasitic controls, electromagnetic interference (EMI), partial discharge, and thermal management-and the corresponding mitigation approaches from various perspectives. We conclude with a summary of major findings and future directions for the development of MV/HV modules.

EMI↗
DOE OSTI2024

Guest Editorial: Special section on Resilient Control of Cyber-Physical Power and Energy Systems

Our power and energy systems are becoming more and more integrated and interconnected. The increasing integration of edge devices and dependence on cyber infrastructure provides both the potential for benefits and risks. The integration enables more dynamic and flexible control paradigms while at the same time increasing the cyberattack surface and uncertainty of behavior. Control methodology in this new world must be designed for resilience and must have the ability to withstand, react, and respond to both physical faults and cyber-induced threats. Finally, understanding system resilience under adverse conditions requires studying control performance and how cyber infrastructure can integrate with and support the overall resilience of the system.

24 POWER TRANSMISSION AND DISTRIBUTION↗