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

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electronic structure simulations in the cloud computing environment

The transformative impact of modern computational paradigms and technologies, such as high-performance computing, quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages, such as NWChem, NWChemEx, SPEC, ExaChem, and FLOSIC codes on the Azure Quantum Element (AQE) Microsoft cloud services. We pay particular attention to the intricate workflows for performing composite chemistry simulations, associated data curation, and mechanisms for accuracy assessment, as defined by the enabling cloud Computational Chemistry as a Service (CCaaS). Our focus also extends to Arrows' automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities (LCFs).

computational chemistry, electronic structure, Clo↗
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 OSTI2025

Parallelizing autotuning for HPC applications: Unveiling the potential of the speculation strategy in Bayesian optimization

In the exascale computing era, tuning High-Performance Computing (HPC) applications has become a significant computational challenge. Although Bayesian optimization (BO) has emerged as a promising tool for HPC performance tuning, the BO workflow is inherently sequential (i.e., one function evaluation at a time) and cannot leverage the huge amount of parallel resources present in modern supercomputers, resulting in a considerable underutilization of their computational capabilities. This paper explores the trade-off between search quality and parallelism in BO, investigating a diverse set of methods. Building upon both previous approaches from the literature and novel methodologies introduced in this work, our study provides a deep analysis to accelerate BO performance tuning. By examining a set of synthetic functions and practical HPC applications, our exploration analyzes the interaction among various BO methods for parallelization, the quantity of parallel resources, the runtime distribution of target HPC applications, and the costs associated with different search orchestration mechanisms that have been overlooked in previous studies. Compared to sequential BO, our novel methodology achieves comparable quality while demonstrating robust scalability in search time as the amount of parallel resources increases; it also outperforms a state-of-the-art tuner, which supports parallelization, achieving up to 3.67x faster search time. We provide high-value insights for practitioners seeking to leverage the power of parallel computing for efficient HPC application tuning. Additionally, to further assist researchers in accelerating the performance tuning of their HPC applications, we provide an extension of an existing open-source tuning framework that incorporates our methods.

Bayesian optimization↗
DOE OSTI2025

Final report- UFL - RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

An Integrated ML/AI Framework for Digitizing, Structuring and Searching DOE U-TRU-Fuels Data with Gap Analysis of Non-DOE Records

The U.S. Department of Energy (DOE) Advanced Fuels Campaign (AFC) is advancing transmutation fuel technologies to reduce long-lived radioactive waste by converting minor actinides into shorter-lived or stable elements through irradiation in sodium-cooled fast reactors. Key experiments such as AFC-1, AFC-2, FUels for the transmutation of Trans-URanium elements In phéniX (FUTURIX)-Fortes Teneurs en Actinides (FTA), and Experimental Breeder Reactor-II (EBR-II) X501 have provided fuel fabrication, irradiation, and performance data on various transuranic-bearing fuel forms. This report documents the creation of an artificial-intelligence assisted database, which has consolidated all DOE-owned data related to Transuranic (TRU)-bearing fuel experiments and stored across it across both the Idaho National Laboratory (INL) Nuclear Data Management and Analysis System and the INL high performance computing (HPC) infrastructure. A dedicated webpage, hosted on the INL HPC system, has been developed to support role-based access and data interaction. The database architecture allows researchers to navigate large, heterogeneous archives with far greater speed and accuracy than manual search and lays the foundation for future expansion into multimodal nuclear materials analysis environments. The database represents a major step towards a nationally integrated fuels database utilizing artificial intelligence tools.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

ExaWorks software development kit: a robust and scalable collection of interoperable workflows technologies

Scientific discovery increasingly requires executing heterogeneous scientific workflows on high-performance computing (HPC) platforms. Heterogeneous workflows contain different types of tasks (e.g., simulation, analysis, and learning) that need to be mapped, scheduled, and launched on different computing. That requires a software stack that enables users to code their workflows and automate resource management and workflow execution. Currently, there are many workflow technologies with diverse levels of robustness and capabilities, and users face difficult choices of software that can effectively and efficiently support their use cases on HPC machines, especially when considering the latest exascale platforms. We contributed to addressing this issue by developing the ExaWorks Software Development Kit (SDK). The SDK is a curated collection of workflow technologies engineered following current best practices and specifically designed to work on HPC platforms. We present our experience with (1) curating those technologies, (2) integrating them to provide users with new capabilities, (3) developing a continuous integration platform to test the SDK on DOE HPC platforms, (4) designing a dashboard to publish the results of those tests, and (5) devising an innovative documentation platform to help users to use those technologies. Our experience details the requirements and the best practices needed to curate workflow technologies, and it also serves as a blueprint for the capabilities and services that DOE will have to offer to support a variety of scientific heterogeneous workflows on the newly available exascale HPC platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

High Energy Physics Network Requirements Review: Final Report, July 2024–December 2024

The world-class research infrastructure at the US Department of Energy (DOE) Office of Science (SC) provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance the core DOE mission in science and technology for its SC program to stimulate rich scientific discoveries and enhance its innovation ecosystem. Research communities gather and flourish around each user facility, bringing together new and enhanced perspectives. The continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by the SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high-performance data, networking, and computing solutions. The ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements review methodology. Between July and December 2024, the Energy Sciences Network (ESnet) and the Office of High Energy Physics (HEP) of the DOE-SC organized an ESnet requirements review of HEP-supported program activities. Preparation for these events included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about its relationship to the HEP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

xGFabric: Coupling Sensor Networks and HPC Facilities with Private 5G Wireless Networks for Real-Time Digital Agriculture

Advanced scientific applications require coupling distributed sensor networks with centralized high-performance computing facilities. Citrus Under Protective Screening (CUPS) exemplifies this need in digital agriculture, where citrus research facilities are instrumented with numerous sensors monitoring environmental conditions and detecting protective screening damage. CUPS demands access to computational fluid dynamics codes for modeling environmental conditions and guiding real-time interventions like water application or robotic repairs. These computing domains have contrasting properties: sensor networks provide low-performance, limited-capacity, unreliable data access, while high-performance facilities offer enormous computing power through high-latency batch processing. Private 5G networks present novel capabilities addressing this challenge by providing low latency, high throughput, and reliability necessary for near-real-time coupling of edge sensor networks with HPC simulations. This work presents xGFabric, an end-to-end system coupling sensor networks with HPC facilities through Private 5G networks. The prototype connects remote sensors via 5G network slicing to HPC systems, enabling real-time digital agriculture simulation.

Digital Agriculture↗
DOE OSTI2025

PV Degradation Modeling: Applying Geospatial Workflows with "PVDeg"

Accurate degradation modeling is essential for predicting photovoltaic (PV) module performance, estimating longevity and informing design decisions. With degradation rates varying significantly by location, geospatial analysis is critical for PV and broader applications, such as agrivoltaics, weathering and environmental data analysis. This work presents PVDeg, an open-source tool designed for geospatial degradation analysis. PVDeg integrates meteorological data from global sources, including the National Solar Radiation Database (NSRDB) and Photovoltaic Geographical Information System (PVGIS), with degradation models. The toolkit enables users to customize geospatial workflows by integrating weather data, material parameters, and user-defined Python functions. It facilitates accelerated downloads of NSRDB and PVGIS datasets and optimizes geospatial point selection to preserve data density in regions of interest. Additionally, PVDeg provides a local database for storage and spatial queries, supporting large-scale analyses without the need for high-performance computing (HPC) resources. PVDeg provides a foundational workflow that extends its utility beyond PV applications, enabling researchers to analyze geospatial processes across discipline.

14 SOLAR ENERGY↗
DOE OSTI2024

Towards exascale for wind energy simulations

We examine large-eddy-simulation modeling approaches and computational performance of two open-source computational fluid dynamics codes for the simulation of atmospheric boundary layer flows that are of direct relevance to wind energy production. The first code, NekRS, is a high-order, unstructured-grid, spectral element code. The second code, AMR-Wind, is a second-order, block-structured, finite-volume code with adaptive mesh refinement capabilities. The objective of this study is to co-develop these codes in order to improve model fidelity and performance for each. These features will be critical for running ABL-based applications such as wind farm analysis on advanced computing architectures. To this end, we investigate the performance of NekRS and AMR-Wind on the Oak Ridge Leadership Facility supercomputers Summit, using 4 to 800 nodes (24 to 4,800 NVIDIA V100 GPUs), and Crusher, the testbed for the Frontier exascale system, using 18 to 384 Graphics Compute Dies on AMD MI250X GPUs. We compare strong- and weak-scaling capabilities, linear solver performance, and time to solution. We also identify leading inhibitors to parallel scaling.

17 WIND ENERGY↗
DOE OSTI2024

HamPerf: A Hamiltonian-Oriented Approach to Quantum Benchmarking

Quantum computing technologies are undergoing rapid development. The different qubit modalities being considered for quantum computing each have their strengths and weaknesses, making it challenging to compare their performance relative to each other and the state-of-the-art in classical high-performance computing. To better understand the utility of a given quantum processor and to assess when and how it will be able to advance the frontiers of computational science, researchers need a robust approach to quantum benchmarking. A variety of approaches have been proposed, many of which characterize the presence of noise in current quantum devices. These efforts include component-level performance metrics, such as randomized benchmarking and gate set tomography; high-level application-dependent metrics; and devicelevel metrics, such as the Quantum Volume. However, it remains unclear how low-level metrics, such as fidelities and decoherence times, and global device metrics, such as Quantum Volume, relate to the computational utility and practical limitations of quantum processors to solve useful problems. In this paper, we describe our Hamiltonian-oriented approach to quantum benchmarking called HamPerf. Where previous application-dependent approaches specify a suite of benchmarking circuits inspired by applications, we place the problem Hamiltonian at the center. Our strategy allows us to probe the computational performance of a quantum processor on standardized and relevant problem sets, agnostic of the algorithms and hardware used to solve them; it also provides fundamental insights into how device characteristics correlate with computational utility.

Butko, Anastasiia↗
DOE OSTI2025

HPC I/O innovations in the exascale era

As high performance computing architecture evolves to deliver ever-increasing performance, the middleware tools also need to adapt in order for applications to better use these higher-performance features. Here, the Adaptable Input Output System (ADIOS), which provides scalable IO performance for exascale HPC applications is one such middleware. During the Exascale Computing Project (ECP), key portions of the ADIOS environment were adapted to respond to ongoing developments in exascale computing and the stresses and opportunities inherent in those changes. This paper examines those changes and where appropriate compares them to pre-exascale implementations.

ADIOS↗
DOE OSTI2025

LCLS Big Data Handling – How I Learned to Stop Worrying and Love the Data Deluge

Advanced data and computing systems are vital to Linac Coherent Light Source (LCLS) operations, data interpretation and overall scientific productivity. The transition to MHz-era operation marks a fundamental change in scale that requires new infrastructure and architectures to link LCLS to the required scale of computing needed for scientific interpretation. The LCLS-II Data System meets big data challenges by implementing configurable data reduction that can adapt to multiple science areas, real-time analysis frameworks to provide visualization and fast feedback, and the ability to transfer data to local and remote computational facilities for near real time analysis at the appropriate scale. Feature extracted information generated in the data analysis pipeline - at the edge, local compute, or remote High-Performance Computing (HPC) resources - can be used to steer experiments and inform user decisions during beam time. Artificial Intelligence and Machine Learning (AI/ML) techniques present new opportunities to rapidly analyse large datasets and direct experiments, but create new challenges in scaling, adaptability, complexity, and trustworthiness. We describe how the LCLS-II Data System architecture addresses its data-driven challenges in the areas of data acquisition, data processing, data management, and workflow orchestration to decrease the overall time-to-science and provide a vision for future developments.

artificial intelligence↗
DOE OSTI2025

Characterizing the Impact of GPU Power Management on an Exascale System

As GPU-accelerated high-performance computing (HPC) systems approach exascale performance, controlling energy consumption without compromising throughput is essential. Architectures such as the AMD MI250X-based Frontier supercomputer provide runtime mechanisms like frequency and power capping, enabling energy tuning without modifying application code. Although both target energy reduction, they operate via distinct hardware control paths and influence workloads differently. We present a comprehensive evaluation of these strategies on a leadership-class system using diverse HPC proxy applications representative of production workloads. Our study analyzes performance–energy trade-offs across multiple capping levels, node counts (1 and 32), and application profiles. Results show that frequency capping generally achieves higher energy efficiency and scalability, with gains of up to 13.2% without performance loss, while power capping is more effective for single-node runs or bursty GPU utilization. We also provide practical guidelines to help system administrators and users balance energy efficiency and performance in large-scale scientific workloads.

Costa, Mariana [Universidade Federal do Rio Grande↗
DOE OSTI2026

pyFLANK, a graph neural network based null distribution inference model for F ST outlier detection

Detecting genomic regions under selection is essential for understanding how populations adapt to different environments, yet it remains challenging due to the confounding effects of demographic history and linkage disequilibrium (LD). Fixation index (F ST ) is a widely used statistic to identify genomic regions under adaptation. However, identifying genes under selection by defining F ST outliers often remains challenging, owing to confounding effects of underlying demographic history. Traditional methods assume independence among loci and rely on simple demographic models, while newer models perform much better but are computationally expensive and not easily scalable. Here, we present pyFLANK, an open-source and automated Python implementation which detects F ST outliers using a null distribution inferred from quasi-independent loci. Our tool integrates three approaches to identify loci obeying a null distribution: graph neural network (GNN) inference, linkage disequilibrium (LD)-based inference, and user-defined input. Because pyFLANK uses GNN-based inference of quasi-independent loci, it yields a more accurate null model with less need for user parameter input. In simulation experiments, pyFLANK achieved lower false positive rates than current methods while maintaining comparable detection power, indicating that its refined null model better distinguishes true adaptive loci from background variation. The GNN-based model, in particular, detected additional loci associated with phenotypic variance that were not identified by existing methods. Assessments of simulation and real data from different species demonstrate that pyFLANK achieves lower false positive rates compared with other commonly used F ST outlier detectors, while maintaining comparable detection power and excellent computational performance, providing a robust and user-friendly tool for identifying loci under divergent selection. It extends existing F ST outlier frameworks by incorporating explicit LD-aware strategies for null model calibration. The method is intended as a practical and scalable complement to existing genome scan approaches.

FST↗
DOE OSTI2025

IRIS-MASH: Efficient Multi-device Asynchronous Multi-Stream Heterogeneous Computing

In the rapidly evolving field of high-performance computing (HPC), effectively leveraging heterogeneous devices through asynchronous task programming is paramount. This paper presents a robust asynchronous task programming model tailored for a multi-device, multi-stream execution environment that incorporates a diverse array of heterogeneous computing units, including GPUs from various vendors and other accelerators. Current state-of-the-art task programming models provide methodologies to support asynchronous task executions, but they typically handle homogeneous devices using native programming languages, while support for heterogeneous devices is limited to frameworks like OpenCL. This gap presents significant challenges in abstracting heterogeneous devices to harness their true asynchronous capabilities effectively using their native programming languages. By implementing asynchronous task execution, our model significantly boosts the performance of tiled algorithm task graphs through overlapping data transfers with computation and enabling the simultaneous execution of multiple kernels. We integrate this approach into a heterogeneous Intelligent Runtime System (IRIS) and assess its performance using a suite of tiled algorithm benchmarks from the heterogeneous math kernels library (MatRIS) based on IRIS. Experimental results demonstrate a performance improvement ranging from 1.6 × to 2 × over IRIS without asynchronous support, and a notable 22% performance enhancement compared to established runtime systems such as StarPU and PaRSEC. This approach significantly improves computation efficiency of HPC workflows and provides a solid base for future exploration and development in the area of asynchronous task programming in heterogeneous systems.

Miniskar, Narasinga Rao [ORNL] (ORCID:000000018259↗
DOE OSTI2025

Comparing cross-platform performance via node-to-node scaling studies

Due to the increasing diversity of high-performance computing architectures, researchers and practitioners are increasingly interested in comparing a code’s performance and scalability across different platforms. However, there is a lack of available guidance on how to actually set up and analyze such cross-platform studies. In this paper, we contend that the natural base unit of computing for such studies is a single compute node on each platform and offer guidance in setting up, running, and analyzing node-to-node scaling studies. In conclusion, we propose templates for presenting scaling results of these studies and provide several case studies highlighting the benefits of this approach.

cross-platform studies↗
DOE OSTI2024

Computing with a Chemical Reservoir

Contemporary computation is expensive, with large language models and artificial intelligence becoming more common in daily life. However, high-performance computing is reaching the limits in speed and energy expenditure, and domain science requires ever-increasing computational capacity, with simulations and data analysis pipelines ever-growing in complexity. As we progress towards post-exascale computation, with the associated high energy costs, new methods of energy-conscious computation are required. Novel analog and hybrid digital-analog systems can overcome these challenges, and chemical reactions offer a promising avenue. Computers based on chemistry can provide compact desktop devices with immense computational power. These devices are readily scalable by considering greater reaction systems or vessels, meeting the high-performance requirements for scientific workflows. In this article, we present ChemComp, a compilation pipeline for the conversion of ordinary differential equations into implementable chemical reactions. We then demonstrate the solving capabilities of ChemComp by emulating a potential chemical reservoir device. We leverage the multi-layer intermediate representation (MLIR) compiler framework to implement an expressive chemical reaction abstraction and propose a path for chemical reaction networks (CRNs) to represent mathematical problems effectively. Combined, we demonstrate a potential workflow that can harness chemistry’s computing power to create energy-efficient, high-performance computation systems for contemporary computing needs.

artificial intelligence↗