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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Semantic Property Graph for Scalable Knowledge Graph Analytics

Graphs are a natural and fundamental representation to describe entities, relationships, activities, and evolution of complex systems. Many domains such as communication, citation, procurement, biology, social media, and transportation can be modeled as a set of entities and their relationships. Resource Description Framework (RDF) and Labeled Property Graph (LPG) are two of the most used data models to encode information in a graph. Both models are similar in terms of using basic graph elements such as nodes and edges but differ in terms of the modeling approach, expressibility, serialization, and target applications. RDF is a flexible data exchange model for expressing information about entities but it tends to a have high memory footprint and inefficient storage, which does not make it a natural choice to perform scalable graph analytics. In contrast, LPG has gained traction as a reliable model to perform scalable graph analytic tasks such as sub-graph matching, network alignment, and real-time knowledge graph query. It provides efficient storage, fast traversal, and flexibility to model various real-world domains. At the same time, the LPG lacks the support of a formal knowledge representation such as an ontology to provide automated knowledge inference. We propose Semantic Property Graph (SPG) as a logical projection of reified RDF into the LPG model. SPG continues to use RDF ontology to define the type hierarchy of the projected graph and validate it against a given ontology. We present a framework to convert reified RDF graphs into SPG using two different computing environments. We also present cloud-based graph migration capabilities using Amazon Web Services.

Purohit, Sumit↗
DOE OSTI2021

Optimizing FPGA-based Accelerator Design for Large-Scale Molecular Similarity Search (Special Session Paper)

Molecular similarity search has been widely used in drug discovery to rapidly identify structurally similar compounds from large molecular databases. With the increasing size of chemical libraries, there is growing interest in the efficient ac- celeration of large-scale similarity search. Existing works mainly focus on CPU and GPU to accelerate the computation of Tatimoto coefficient in measuring the pairwise similarity between different molecular fingerprints. In this paper, we propose and optimize an FPGA-based accelerator design on exhaustive and approximate search algorithms. On exhaustive search using BitBound & fold- ing, we analyze the similarity cutoff and folding level relationship with search speedup and accuracy, and propose a scalable on- the-fly query engine on FPGAs to reduce the resource utilization and pipeline interval. We achieve a 450 million compounds-per- second processing throughput for a single query engine. On approximate search using hierarchical navigable small world (HNSW), a popular algorithm with high recall and query speed, we propose an FPGA-based graph traversal engine to utilize high throughput register array based priority queue and fine- grained distance calculation engine to increase the processing capability. Experimental results show that the proposed FPGA- based HNSW implementation achieves a 35× speedup than existing works on CPU. To the best of our knowledge, our FPGA- based implementation is the first attempt to accelerate molecular similarity search on FPGA and has the highest performance among existing approaches.

Peng, Hongwu↗
DOE OSTI2022

Augmenting Graph Convolution with Distance Preserving Embedding for Improved Learning

Graph convolution incorporates topological information of a graph into learning. Message passing corresponds to traversal of a local neighborhood in classical graph algorithms. We show that incorporating additional global structures, such as shortest paths, through distance preserving embedding can improve performance. Our approach, Gavotte, significantly improves the performance of a range of popular graph neu-ral networks such as GCN, GA T,Graph SAGE, and GCNII for transductive learning. Gavotte also improves the performance of graph neural networks for full-supervised tasks, albeit to a smaller degree. As high-quality embeddings are generated by Gavotte as a by-product, we leverage clustering algorithms on these embed dings to augment the training set and introduce Gavotte+. Our results of Gavotte+ on datasets with very few labels demonstrate the advantage of augmenting graph convolution with distance preserving embedding.

Cong, Guojing↗
DOE OSTI2021

Performance Evaluation of Adaptive Routing on Dragonfly-based Production Systems

Performance of applications in production environments can he sensitive to network congestion. Cray Aries supports adaptively routing each network packet independently based on the load or congestion encountered as a packet traverses the network. Software can dictate different routing policies, adjusting between minimal and non-minimal bias, for each posted message. We have extensively evaluated the sensitivity of the routing bias selection on application performance as well as whole system performance in both production and controlled conditions. We show that the default routing bias used in Aries-based systems is often sub-optimal and that using a higher bias towards minimal routes will not only reduce the congestion effects on the application but also will decrease the overall congestion on the network. This routing scheme results in not only improved mean performance (by up to 12%) of most production applications hut also reduced run-to-run variability. Our study prompted the two supercomputing facilities (ALCF and NERSC) to change the default routing mode on their Aries-based systems. We present the substantial improvement measured in the overall congestion management and interconnect performance in production after making this change.

Chunduri, Sudheer↗
DOE OSTI2024

Graph Analytics on Jellyfish topology

Because large unstructured datasets is important for many science domains, distributed graph analytics is critical to many scientists. Unfortunately, obtaining scaling and performance for irregular communication is challenging because contemporary network interconnects are primarily designed to maximize bandwidths of fixed-neighborhoods large-message exchanges (e.g., stencils). Although there is no consensus on the “best” network topologies for irregular communication, unstructured graph-based interconnects can be more suitable. We analyze three popular graph workloads – clustering, pattern enumeration, and traversal — on comparable networks (in terms of resources and costs) constructed from Jellyfish Random Regular, Dragonfly and Fat tree topologies, varying the routing algorithms. Using packet-level simulations, we demonstrate up to 60% improvement in communication time with Jellyfish due to diversity of the short paths between arbitrary endpoints, which can reduce overall network stalls and congestion.

Graph Analytics, network topology, interconnect, H↗
DOE OSTI2022

Benchmarking Quantum Processor Performance through Quantum Distance Metrics Over An Algorithm Suite

Quantum computing is poised to solve computational paradigms that classical computing could never feasibly reach. Tasks such as prime factorization to Quantum Chemistry are examples of classically difficult problems that have analogous algorithms that are sped up on quantum computers. To attain this computational advantage, we must first traverse the noisy intermediate scale quantum (NISQ) era, in which quantum processors suffer from compounding noise factors that can lead to unreliable algorithm induction producing noisy results. We describe QASMBench, a suite of QASM-level (Quantum assembly language) benchmarks that challenge all realisable angles of quantum processor noise. We evaluate a large portion of these algorithms by performing density matrix tomography on 14 IBMQ Quantum devices.

Stein, Samuel A.↗
DOE OSTI2026

Survey of Deep Learning and Physics-Based Approaches in Computational Wave Imaging

Computational wave imaging (CWI) extracts hidden structure and physical properties of a volume of material by analyzing wave signals that traverse that volume. Applications include seismic exploration of the Earth’s subsurface, acoustic imaging and nondestructive testing (NDT) in material science, and ultrasound computed tomography (USCT) in medicine. Current approaches for solving CWI problems can be divided into two categories: those rooted in traditional physics and those based on deep learning. Physics-based methods stand out for their ability to provide high-resolution and quantitatively accurate estimates of acoustic properties within the medium. However, they can be computationally intensive and are susceptible to ill-posedness and nonconvexity typical of CWI problems. Machine learning (ML)-based computational methods have recently emerged, offering a different perspective to address these challenges. Diverse scientific communities have independently pursued the integration of deep learning in CWI. This review discusses how contemporary scientific ML techniques, and deep neural networks in particular, have been developed to enhance and integrate with traditional physics-based methods for solving CWI problems. We present a structured framework that consolidates existing research spanning multiple domains, including computational imaging, wave physics, and data science. This study concludes with important lessons learned from existing ML-based methods and identifies technical hurdles and emerging trends through a systematic analysis of the extensive literature on this topic.

42 ENGINEERING↗
DOE OSTI2025

Exploring the Utility-Privacy Trade-Off: Impacts of Semantic and Visit Types Ambiguities on Human Mobility Simulation

Humans are in perpetual movement, constantly traversing buildings, cities, waters, oceans, and countries. Mobility stands out as a major driving force shaping our modern societies. Capturing and explaining human behavior in a world of eight billion distinct mobility agendas is a complex challenge. With the rise of interconnected devices and platforms, such as smartphones, wearables, and point-of-interest data, largescale behavioral data has become more accessible, enabling rich insights into mobility patterns. However, the widespread availability of such data introduces significant ethical challenges. Detailed mobility data can inadvertently reveal sensitive personal information, including individuals' locations, habits, social interactions, and even political or religious affiliations. Beyond privacy breaches, the ethical implications of uncovering and potentially manipulating underlying behavioral patterns demand attention. Striking a balance between the utility of mobility models and the protection of individual privacy is therefore paramount. This paper explores the utility-privacy trade-offs in human mobility modeling, focusing on the impacts of introducing semantic and visit type ambiguities. By systematically examining how these ambiguities affect the fidelity of simulated trajectories and privacy risks, we provide a framework for evaluating ethical and privacy-conscious modeling practices. Our findings emphasize the need for methods that safeguard privacy without undermining the usefulness of mobility models, contributing to the responsible advancement of mobility science in alignment with ethical standards and societal expectations.

Amichi, Licia [ORNL] (ORCID:0000000177631394)↗
DOE OSTI2024

Establish the basis for Breadth-First Search on Frontier System: XBFS on AMD GPUs

Graphics Processing Units (GPUs) offer significant potential for accelerating various computational tasks, including Breadth-First Search (BFS). Numerous efforts have been made to deploy BFS on GPUs effectively. To address the dynamic nature of BFS, XBFS, the state-of-the-art work, employs an adaptive strategy that leverages different optimized frontier queue generation designs, accommodating the varying characteristics of levels in BFS. While XBFS demonstrates excellent performance on NVIDIA Quadro P6000 GPUs, it faces challenges when deployed on AMD GPUs. In this work, we present our efforts to implement XBFS’s adaptive approach on Frontier, the most powerful supercomputer system, by porting XBFS to AMD MI250X GPUs. Through targeted optimizations tailored to the unique features of AMD GPUs, our implementation achieves an average performance of 43 Giga-Traversed Edges Per Second (GTEPS) per Graphics Compute Dies (GCD). Based on these results, we observe potential for surpassing the performance of the official Frontier results from the Graph500 benchmark released in June 2024.

Yang, Haoshen↗
DOE OSTI2020

Measured Energy-Dependent Neutron Attenuation Through the Stacked Printed Circuit Boards

Engineers often stack printed circuit boards (PCBs), populated with semiconductor devices, one behind the other in neutron beams to improve the error statistics in radiation-effects tests. As the neutron beam traverses through the boards, the neutron flux is both attenuated and the energy spectrum changes, which may have a significant impact on the results of such tests. In this work, we have developed a technique to measure the energy-dependent neutron attenuation due to the PCBs and to determine the energy-dependent effective cross section of neutron interactions with a single PCB. With this effective cross section, engineers can calculate the change in the neutron energy spectrum and the total neutron attenuation after any number of identical PCBs in the stack. This information will allow test engineers to partially correct inaccuracies in soft error tests.

42 ENGINEERING↗
DOE OSTI2020

Performance Optimization for Relative-Error-Bounded Lossy Compression on Scientific Data

Scientific simulations in high-performance computing (HPC) environments generate vast volume of data, which may cause a severe I/O bottleneck at runtime and a huge burden on storage space for postanalysis. Unlike traditional data reduction schemes such as deduplication or lossless compression, not only can error-controlled lossy compression significantly reduce the data size but it also holds the promise to satisfy user demand on error control. Pointwise relative error bounds (i.e., compression errors depends on the data values) are widely used by many scientific applications with lossy compression since error control can adapt to the error bound in the dataset automatically. Pointwise relative-error-bounded compression is complicated and time consuming. In this article, we develop efficient precomputation-based mechanisms based on the SZ lossy compression framework. Our mechanisms can avoid costly logarithmic transformation and identify quantization factor values via a fast table lookup, greatly accelerating the relative-error-bounded compression with excellent compression ratios. In addition, we reduce traversing operations for Huffman decoding, significantly accelerating the decompression process in SZ. Experiments with eight well-known real-world scientific simulation datasets show that our solution can improve the compression and decompression rates (i.e., the speed) by about 40 and 80 p, respectively, in most of cases, making our designed lossy compression strategy the best-in-class solution in most cases.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2021

Trust: Triangle Counting Reloaded on GPUs

Triangle counting is a building block for a wide range of graph applications. Here, traditional wisdom suggests that i) hashing is not suitable for triangle counting, ii) edge-centric triangle counting beats vertex-centric design, and iii) communication-free and workload balanced graph partitioning is a grand challenge for triangle counting. On the contrary, we advocate that i) hashing can help the key operations for scalable triangle counting on Graphics Processing Units (GPUs), i.e., list intersection and graph partitioning, ii) vertex-centric option reduces both hash table construction cost and memory consumption, which is limited on GPUs. In addition, iii) we exploit graph and workload collaborative, and hash-based 2D partitioning to scale vertex-centric triangle counting over 1,000 GPUs with sustained scalability. In this work, we present TRUST, which performs triangle counting with the hash operation and vertex-centric paradigm. To the best of our knowledge, TRUST is the first work that achieves over one trillion Traversed Edges Per Second (TEPS) rate for triangle counting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Enabling Scalable and Extensible Memory-mapped Datastores in Userspace

Exascale workloads are expected to incorporate data-intensive processing in close coordination with traditional physics simulations. These emerging scientific, data-analytics and machine learning applications need to access a wide variety of datastores in flat files and structured databases. Programmer productivity is greatly enhanced by mapping datastores into the application process's virtual memory space to provide a unified “in-memory” interface. Currently, memory mapping is provided by system software primarily designed for generality and reliability. However, scalability at high concurrency is a formidable challenge on exascale systems. Also, there is a need for extensibility to support new datastores potentially requiring HPC data transfer services. In this article, we present UMap , a scalable and extensible userspace service for memory-mapping datastores. Furthermore, through decoupled queue management, concurrency aware adaptation, and dynamic load balancing, UMap enables application performance to scale even at high concurrency. We evaluate UMap in data-intensive applications, including sorting, graph traversal, database operations, and metagenomic analytics. Our results show that UMap as a userspace service outperforms an optimized kernel-based service across a wide range of intra-node concurrency by 1.22-1.9 × . We performed two case studies to demonstrate UMap 's extensibility. First, a new datastore residing in remote memory is incorporated into UMap as an application-specific plugin. Second, we present a persistent memory allocator Metall built atop UMap for unified storage/memory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Using butterfly survey data to model habitat associations in urban developments

Abstract One approach for measuring the potential biodiversity in new urban construction projects is through ecological models that predict how wildlife will respond. For the United Kingdom, such models have only been developed for birds, but to maximise the extent to which models represent overall biodiversity, species from different indicator groups must be considered. Here, we assess this possibility for butterflies by combining citizen science survey data with high‐resolution digital maps. We derive detailed characteristics of urban landscapes around survey sites using previously established methods and quantify their relationship to counts of adults of 18 butterfly species in urban and peri‐urban settings. Higher butterfly counts were found when traversing urban sites with larger areas of semi‐natural grassland, other managed greenspaces and adjacent arable land. Most of the butterfly community were found to have negative relationships with highly built‐up or fragmented landscapes. We found high species‐specificity for different details of urban form, particularly in habitat elements such as gardens, vegetation around railways and grass verges. Policy implications . Improving biodiversity is now part of legislation governing new construction projects from England and Wales. However, predicting quantitative changes from hypothetical land‐use modifications remains challenging. Our models provide the foundation through which butterfly abundance could be integrated into an urban biodiversity assessment tool, providing species‐ and community‐level statistics to non‐specialists from the urban planning and design sector. This would allow them to hone configurations for built surfaces, private gardens, greenspaces and wildlife areas and assess their capacity to provide residents with the intended access to nature.

Cooper, Joseph E. J.↗
DOE OSTI2020

Evaluating the Effect of Vane Trailing Edge Flow on Turbine Rim Sealing

Abstract Modern gas turbine development continues to move toward increased overall efficiency, driven in part by higher firing temperatures that point to a need for more cooling air to prevent catastrophic component failure. However, using additional cooling flow bled from the upstream compressor causes a corresponding detriment to overall efficiency. A primary candidate for cooling flow optimization is purge flow, which contributes to sealing the stator–rotor cavity and prevents ingestion of hot main gas path (MGP) flow into the wheelspace. Previous research has identified that the external main gas path flow physics play a significant role in driving rim seal ingestion. However, the potential impact of other cooling flow features on ingestion behavior, such as vane trailing edge (VTE) flow, is absent in the open literature. This paper presents experimental measurements of rim cavity cooling effectiveness collected from a one-stage turbine operating at engine-representative Reynolds and Mach numbers. Carbon dioxide (CO2) was used as a tracer gas in both the purge flow and vane trailing edge flow to investigate flow migration into and out of the wheelspace. Results show that the vane trailing edge flow does in fact migrate into the rim seal and that there is a superposition relationship between individual cooling flow contributions. Computational fluid dynamics (CFD) simulations using unsteady Reynolds-averaged Navier–Stokes (URANS) were used to confirm VTE flow ingestion into the rim seal cavity. Radial and circumferential traverse surveys were performed to quantify cooling flow radial migration through the main gas path with and without vane trailing edge flow. The surveys confirmed that vane trailing edge flow is entrained into the wheelspace as purge flow is reduced. Local CO2 measurements also confirmed the presence of VTE flow deep in the wheelspace cavity.

Engineering↗
DOE OSTI2021

Prediction of Thermal Conditions of DED With FEA Metal Additive Simulation

This paper presents the integration of wire-arc additive manufacturing (WAAM) using Gas Metal Arc Welding (GMAW) into a machine tool to create a retrofit hybrid computer numeric control (CNC) machine tool. GMAW, along with other direct energy deposition systems, has the capacity to deposit material faster than the excess thermal energy can dissipate. This results in the need to allow the part to cool between consecutive layers, which is the most time-consuming part of the additive process. Finite element analysis (FEA) was used in conjunction with monitored build plate surface temperatures during deposition samples to improve adequate dwell time prediction and to develop a cooling system. A deposition was completed where no dwell time was used and the build plate along with the machine table temperatures were monitored. A second deposition was completed where only one bead was deposited and the traverse speed was increased. The GMAW welder was mounted on a 3-axis CNC machine where two square deposition samples were completed. A FEA model was designed and verified using the monitored samples. The model will be used to determine improved depositions speeds and whether forced cooling would allow for an increased deposition rate without structural failure. It was determined the FEA software can be used to accurately model and predict the thermal response of WAAM AM components.

Heinrich, Lauren↗
DOE OSTI2023

Towards a new generation long trace profiler LTP-2020: optical design of pencil beam interferometry sensor

Improvements in the quality of synchrotron beamline x-ray optics required for next-generation light sources (e.g. the ALS Upgrade project) drive the need to improve the performance of the metrology instrumentation used to measure these components. The Long Trace Profiler (LTP) that is in use at many synchrotron metrology laboratories around the world has some known issues that affect the accuracy of its measurements. The main error source is optical path difference (OPD) phase error introduced into the probe beam by inhomogeneities in the glass components used in the optical head. We have developed a new optical head design, LTP-2020, that replaces the cube polarizing beamsplitter (PBS) with a thin wedge plate polarizing beamsplitter (WPBS) and replaces the cemented doublet lens with an aspheric singlet. Both of these components significantly reduce the glass volume traversed by the laser probe beam. Careful attention to ghost ray interference produced by back reflection from optical surfaces is necessary to minimize distortion in the primary image that translates into systematic error in the slope angle measurement. We make extensive use of a commercial raytracing program to model the back reflections and adjust component parameters as necessary to minimize distortion. Deliberate misalignment of components is necessary to make the system perform correctly. Stringent requirements are placed on the 45◦ incidence coatings on the WPBS and on the normal incidence coatings on the lens and camera window elements. We encourage our colleagues who wish to upgrade their current LTP systems to join us in the procurement of these custom optical components.

Takacs, Peter Z.↗
DOE OSTI2024

Cherenkov photon background for low-noise silicon detectors in space

Future space observatories dedicated to direct imaging and spectroscopy of extra-solar planets will require ultra-low-noise detectors that are sensitive over a broad range of wavelengths. Silicon charge-coupled devices (CCDs), such as EMCCDs, Skipper CCDs, and Multi-Amplifier Sensing CCDs, have demonstrated the ability to detect and measure single photons from ultra-violet to near-infrared wavelengths, making them candidate technologies for this application. In this context, we study a relatively unexplored source of low-energy background coming from Cherenkov radiation produced by energetic charged particles traversing a silicon detector. In the intense radiation environment of space, energetic cosmic rays produce high-energy tracks and more extended halos of low-energy Cherenkov photons, which are detectable with ultra-low-noise detectors. We present a model of this effect that is calibrated to laboratory data, and we use this model to characterize the residual background rate for ultra-low noise silicon detectors in space. We find that the rate of cosmic-ray-induced Cherenkov photon production is comparable to other detector and astrophysical backgrounds that have previously been considered.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗