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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 OSTI2020

Highly Asynchronous Visitor Queue Graph Toolkit

HavoqGT (Highly Asynchronous Visitor Queue Graph Toolkit) is a framework for expressing asynchronous vertex-centric graph algorithms, and executing them on High Performance Computing (HPC) systems. It provides a vertex 'visitor' interface, where actions are defined at an individual vertex level, and contains a suite of classic graph algorithms. HavoqGT is capable of processing large graphs stored in NVRAM (SSDs) using a memory mapped interface.

Reza, TahsinA.↗
DOE OSTI2018

A generative graph model for electrical infrastructure networks

We propose a generative graph model for electrical infrastructure networks that accounts for heterogeneity in both node and edge type. To inform the design of this model, we analyze the properties of power grid graphs derived from the U.S. Eastern Interconnection, Texas Interconnection, and Poland transmission system power grids. Across these datasets, we find subgraphs induced by nodes of the same voltage level exhibit shared structural properties atypical to small-world networks, including low local clustering, large diameter and large average distance. On the other hand, we find subgraphs induced by transformer edges linking nodes of different voltage types contain a more limited structure, consisting mainly of small, disjoint star graphs. The goal of our proposed model is to match both these inter and intra-network properties by proceeding in two phases: we first generate subgraphs for each voltage level and then generate transformer edges that connect these subgraphs. The first phase of the model adapts the Chung-Lu random graph model, taking desired vertex degrees and desired diameter as inputs, while the second phase of the model is based on a simpler random star graph generation process. We test the performance of our model by comparing its output across many runs to the aforementioned real data. In nearly all categories tested, we find our model is more accurate in reproducing the unusual mixture of properties apparent in the data than the Chung-Lu model. We also include graph visualization comparisons, as well as a brief analysis of edge-deletion resiliency. Ultimately, our model may be used to generate synthetic graph data, test hypotheses and algorithms at different scales, and serve as a baseline model on top of which further electrical network properties, device models, and interdependencies to other networks, may be appended.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

Occupation Time of a Randomly Accelerated Particle on the Positive Half Axis: Results for the First Five Moments

In the random acceleration process a point particle is accelerated by Gaussian white noise with zero mean. Although several fundamental statistical properties of the motion have been analyzed in detail, the statistics of occupation times is still not well understood. We consider the occupation or residence time T{sub +} on the positive x axis of a particle which is randomly accelerated on the unbounded x axis for a time t. The first two moments of T{sub +} were recently derived by Ouandji Boutcheng et al. (J Stat Mech 053213:1–10, 2016). With an alternate approach utilizing basis functions which have proved useful in other studies of randomly accelerated motion, results for the first five moments are obtained in this paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Power System Event Identification Based on Deep Neural Network With Information Loading

Online power system event identification and classification are crucial to enhancing the reliability of transmission systems. In this study, we develop a deep neural network (DNN) based approach to identify and classify power system events by leveraging real-world measurements from hundreds of phasor measurement units (PMUs) and labels from thousands of events. Two innovative designs are embedded into the baseline model built on convolutional neural networks (CNNs) to improve the event classification accuracy. First, we propose a graph signal processing based PMU sorting algorithm to improve the learning efficiency of CNNs. Second, we deploy information loading based regularization to strike the right balance between memorization and generalization for the DNN. Numerical results based on real-world dataset from the Eastern Interconnection of the U.S power transmission grid show that the combination of PMU based sorting and the information loading based regularization techniques help the proposed DNN approach achieve highly accurate event identification and classification results.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Portable Parallel Algorithms and Frameworks for Exascale Graph Analytics

Graphs (or networks) are a tool used to model the interactions among various entities. Efficiently processing large graphs has recently attracted significant attention due to the applications of graphs in various domains, such as biology, chemistry, and cyber-security. Analyzing the structure and properties of these graphs is an important component of many scientific computing pipelines. With the explosion in the volume of data, graphs have become very large and can contain hundreds of billions of vertices and trillions of edges. Therefore, it is crucial to develop high-performance methods to enable graph analysis to be done quickly and energy-efficiently. Furthermore, these solutions should be highly parallel in order to take advantage of modern parallel machines. However, designing efficient solutions is not enough. With the wide variety of computing environments available, each with different programmability and performance characteristics, it is necessary to develop solutions that are portable in terms of both performance (i.e., provide theoretical guarantees) and programmability (i.e., provide high level abstractions).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Distributed Multi-GPU Community Detection on Exascale Computing Platforms

Community detection is a fundamental operation in graph mining, and by uncovering hidden structures and patterns within complex systems it helps solve fundamental problems pertaining to social networks, such as information diffusion, epidemics, and recommender systems. Scaling graph algorithms for massive networks becomes challenging on modern distributed-memory multi-GPU (Graphics Processing Unit) systems due to limitations such as irregular memory access patterns, load imbalances, higher communication-computation ratios, and cross-platform support. We present a novel algorithm HiPDPL-GPU (distributed parallel Louvain) to address these challenges. We conduct experiments involving different partitioning techniques to achieve optimized performance of HiPDPL-GPU on the two largest supercomputers: Frontier and Summit. Remarkably, HiPDPL-GPU processes a graph with 4.2 billion edges in less than 3 minutes using 1024 GPUs. Qualitatively performance of HiPDPL-GPU is similar or better compared to other state-of-the-art CPU- and GPU-based implementations. While prior GPU implementations have predominantly employed CUDA, our first-of-its-kind implementation for community detection is cross-platform, accommodating both AMD and NVIDIA GPUs.

graph algorithms, high performance comptuing↗
DOE OSTI2024

Distributed Multi-GPU Community Detection on Exascale Computing Platforms

Community detection is a fundamental operation in graph mining, and by uncovering hidden structures and patterns within complex systems it helps solve fundamental problems pertaining to social networks, such as information diffusion, epidemics, and recommender systems. Scaling graph algorithms for massive networks becomes challenging on modern distributed-memory multi-GPU (Graphics Processing Unit) systems due to limitations such as irregular memory access patterns, load imbalances, higher communication-computation ratios, and cross-platform support. We present a novel algorithm HiPDPL-GPU (Distributed Parallel Louvain) to address these challenges. We conduct experiments involving different partitioning techniques to achieve an optimized performance of HiPDPL-GPU on the two largest supercomputers: Frontier and Summit. Remarkably, HiPDPL-GPU processes a graph with 4.2 billion edges in less than 3 minutes using 1024 GPUs. Qualitatively, the performance of HiPDPL-GPU is similar or better compared to other state-of-the-art CPU- and GPU-based implementations. While prior GPU implementations have predominantly employed CUDA, our first-of-its-kind implementation for community detection is cross-platform, accommodating both AMD and NVIDIA GPUs.

Sattar, Naw Safrin↗
DOE OSTI2021

Explore Spatio‐Temporal Learning of Large Sample Hydrology Using Graph Neural Networks

Abstract Streamflow forecasting over gauged and ungauged basins play a vital role in water resources planning, especially under the changing climate. Increased availability of large sample hydrology data sets, together with recent advances in deep learning techniques, has presented new opportunities to explore temporal and spatial patterns in hydrological signatures for improving streamflow forecasting. The purpose of this study is to adapt and benchmark several state‐of‐the‐art graph neural network (GNN) architectures, including ChebNet, Graph Convolutional Network (GCN), and GraphWaveNet, for end‐to‐end graph learning. We explicitly represent river basins as nodes in a graph, learn the spatiotemporal nodal dependencies, and then use the learned relations to predict streamflow simultaneously across all nodes in the graph. The efficacy of the developed GNN models is investigated using the Catchment Attributes and MEteorology for Large‐sample Studies (CAMELS) data set under two settings, fixed graph topology (transductive learning), and variable graph topology (inductive learning), with the latter applicable to prediction in ungauged basins (PUB). Results indicate that GNNs are generally robust and computationally efficient, achieving similar or better performance than a baseline model trained using the long short‐term memory (LSTM) network. Further analyses are conducted to interpret the graph learning process at the edge and node levels and to investigate the effect of different model configurations. We conclude that graph learning constitutes a viable machine learning‐based method for aggregating spatiotemporal information from a multitude of sources for streamflow forecasting

Sun, Alexander Y.↗
DOE OSTI2024

Graph-Based Representations and Applications to Process Simulation

Rapid and robust convergence of a process flowsheet is critical to enable large-scale simulations that address core scientific questions related to process design, optimization, and sustainability. However, due to the highly coupled and nonlinear nature of chemical processes, efficiently solving a flowsheet remains a challenge. In this work, we show that graph representations of the underlying physical phenomena in unit operations may help identify potential avenues to systematically reformulate the network of equations and enable more robust topology-based convergence of flowsheets. To this end, we developed graph abstractions of the governing equations of vapor-liquid and liquid-liquid equilibrium separation equipment. These graph abstractions consist of a mesh of interconnected variable nodes and equation nodes that are systematically generated through PhenomeNode, a new open-source library in Python developed in this study. We show that partitioning the graph into separate mass, energy, and equilibrium subgraphs can help decouple nonlinearities and guide decomposition algorithms. By employing the graph abstraction on an industrial separation process for separating glacial acetic acid from water, we implemented a new block decomposition scheme in BioSTEAM and demonstrated that this can accelerate convergence over a traditional sequential modular approach.

Distillation↗
DOE OSTI2017

Global and adaptive K-nearest neighbor graphs in a spectral target detector based on Schroedinger Eigenmaps

The Schroedinger Eigenmaps (SE) embedding has been previously introduced and applied to spectral target detection problems in hyperspectral imagery (HSI). The proposed SEbased detection approach combines the spectral and spatial connectivity of target-like pixels into the Schroedinger operator by using a “knowledge propagation” scheme. Likewise, it has been noted the impact that the local data structure modeling has over the SE-based detector. This local data structure is modeled by using an adjacency graph, i.e, set of vertices and edges, that in most of the applications is a k nearest neighbor (knn) graph. In this paper, the impact of k in the graph-building process is analyzed and assessed from a target detection point of view. Here, two ways to estimate the parameter k in the graph construction are considered and their assessment is performed by using two HSI data sets and the Receiver Optimal Curve (ROC) as a detection performance metric

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A Parallel Solver for Graph Laplacians

Problems from graph drawing, spectral clustering, network flow and graph partitioning can all be expressed in terms of graph Laplacian matrices. There are a variety of practical approaches to solving these problems in serial. However, as problem sizes increase and single core speeds stagnate, parallelism is essential to solve such problems quickly. We present an unsmoothed aggregation multigrid method for solving graph Laplacians in a distributed memory setting. We introduce new parallel aggregation and low degree elimination algorithms targeted specifically at irregular degree graphs. These algorithms are expressed in terms of sparse matrix-vector products using generalized sum and product operations. This formulation is amenable to linear algebra using arbitrary distributions and allows us to operate on a 2D sparse matrix distribution, which is necessary for parallel scalability. Our solver outperforms the natural parallel extension of the current state of the art in an algorithmic comparison. We demonstrate scalability to 576 processes and graphs with up to 1.7 billion edges.

Konolige, Tristan↗
DOE OSTI2022

A Semi-Automated Approach for Curating a Glossary of Key Terms for Open-Source Data Queries

In FY20, the Savannah River National Laboratory (SRNL) was funded by the National Nuclear Security Administration’s Office of Defense Nuclear Non-Proliferation Research and Development (NA-22) to build a machine learning based modeling pipeline that could extract proliferation events of interest from open text-based data sources. As a test case, the research team targeted the identification/fusion of events and indicators that fissile core fabrication would be executed at the Savannah River Site prior to its official announcement in May of 2018. The demonstration prototype proved successful by applying natural language processing and graph theoretical techniques to identify contextual shifts in key words and phrases that acted as indicators that pit production would be carried out at the Savannah River Site up to two years prior to the official announcement.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2026

Phenomena-based graph representations and applications to chemical process simulation

Rapid and robust simulation of chemical processes is critical to conduct process design, optimization, techno-economic analysis, and sustainability analysis. Yet, efficiently solving simulation models remains a challenge due to the highly coupled and nonlinear nature of the underlying algebraic equations that capture the physical phenomena taking place in the process (e.g., material and energy conservation, phase equilibrium, reactions). In this work, we show that graph-theoretic representations of the physical phenomena within unit operations can help navigate and decompose equations to systematically identify alternative approaches for fast and robust numerical solutions. Specifically, we present a graph-theoretic abstraction that captures the connectivity between the model variables/equations and use this abstraction to group variables/equations into fundamental phenomena. We show that phenomena-based decomposition of the underlying equations can help decouple nonlinearities and enforce material/energy conservation at the process level to accelerate convergence. The proposed decomposition approach differs from the more traditional sequential modular simulation approach, in which equations are grouped and decomposed by unit operations. We implemented the phenomena-based decomposition in BioSTEAM—an open-source process simulation platform in Python—and demonstrated that this approach can converge a variety of separation process models. Compared to sequential modular simulation, the phenomena-based approach can converge idealized systems faster, but it can be slower for (or even fail to converge) highly coupled and nonideal process systems.

Convergence↗
DOE OSTI2023

GUI Control System for the Mu2e Electrostatic Septum High Voltage at Fermilab

The Mu2e Experiment has stringent beam structure requirements; namely, its proton bunches with a time structure of 1.7 $\mu$s in the Fermilab Delivery Ring. This beam structure will be delivered using the Fermilab 8-GeV Booster, the 8-GeV Recycler Ring, and the Delivery Ring. The 1.7-$\mu$s period of the Delivery Ring will generate the required beam structure by means of a third order resonant extraction system operating on a single circulating bunch. The electrostatic septum (ESS) for this system is particularly challenging, requiring mechanical precision in a ultra high vacuum of 1 x 10$^-8$ Torr to generate 100 kV across 15 mm. This paper describes a graphical user interface that has been developed to automate the conditioning and commissioning process for the electrostatic septa. It is based on an interface to the Fermilab ACNET system using the ACSys Python Data Pool Manager (DPM) Client produced and maintained by Fermilab Accelerator Controls. Network interfacing between data pool managers made by the application and ACNET devices introduce an inherent (approximately 1 s) latency in throughput of the readouts. This delay is utilized to process and graph incoming data events of devices crucial to conditioning of a electrostatic septum (ESS). 'Ramping' and 'Monitoring' modes adjust settings of the power supply based on internal logic to efficaciously increase and maintain the high voltage (HV) in the ESS, easing the voltage setting on incidence of sparking or other possibly damaging events. A timestamped log file is produced as the application runs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Behavior specification, finding main, and call graph visualizations

A process transforms compiled software into a semantic form. The process transforms the code into a semantic form. The process analyzes behavior functionality by processing precise programming behavior abstractions stored in a memory and classifies the code as malware based on the code behavior. Another method identifies the starting point of execution of a compiled program. The method calculates a complexity measure by calculating the number of potential execution paths of local functions; identifies the number of arguments passed to local functions; and identifies the starting point of execution of the compiled program. Another method provides interactive, dynamic visualization of a group of related functions wherein a user can explore the rendered graph and select a specific function and display functions that are color coded by their ancestral relation and their function call distance to the selected function.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning

Materials processing often occurs under extreme dynamic conditions leading to a multitude of unique structural environments. These structural environments generally occur at high temperatures and/or high pressures, often under non-equilibrium conditions, which results in drastic changes in the material's structure over time. Computational techniques, such as molecular dynamics simulations, can probe the atomic regime under these extreme conditions. However, characterizing the resulting diverse atomistic structures as a material undergoes extreme changes in its structure has proved challenging due to the inherently non-linear relationship between structures as large-scale changes occur. Here, we introduce SODAS++, a universal graph neural network framework, that can accurately and intuitively quantify the atomistic structural evolution corresponding to the transition between any two arbitrary phases. We showcase SODAS++ for both solid–solid and solid–liquid transitions for systems of increasing geometric and chemical complexity, such as colloidal systems, elemental Al, rutile and amorphous TiO 2 , and the non-stoichiometric ternary alloy Ag 26 Au 5 Cu 19 . Finally, we show that SODAS++ can accurately quantify all transitions in a physically interpretable manner, showcasing the power of unsupervised graph neural network encodings for capturing the complex and non-linear pathway, a material's structure takes as it evolves.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Approximate Computing Techniques for Iterative Graph Algorithms

Approximate computing enables processing of large-scale graphs by trading off quality for performance. Approximate computing techniques have become critical not only due to the emergence of parallel architectures but also the availability of large scale datasets enabling data-driven discovery. Using two prototypical graph algorithms, PageRank and community detection, we present several approximate computing heuristics to scale the performance with minimal loss of accuracy. We present several heuristics including loop perforation, data caching, incomplete graph coloring and synchronization, and evaluate their efficiency. We demonstrate performance improvements of up to 83% for PageRank and up to 450x for community detection, with low impact of accuracy for both the algorithms. We expect the proposed approximate techniques will enable scalable graph analytics on data of importance to several applications in science and their subsequent adoption to scale similar graph algorithms.

Panyala, Ajay R.↗
DOE OSTI2024

A Data Processing Pipeline To Extract A Knowledge Graph From Sec Documents For Socio-technical Analysis Of Critical Infrastructure Influence

The code is written in Python and consists of the following pipeline that is implemented in Apache Airflow. This pipeline intends to understand the companies that are directly or indirectly involved with a type of critical infrastructure system at some point in that system's lifecycle. The pipeline takes a configuration file that specifies a list of initial companies to consider, a geographic region of interest (disk) expressed as a latitude/longitude point and distance, and a set of SEC form types from which to extract entities and relations. There are three main components to this pipeline as currently implemented: Social Network Extraction, Critical Infrastructure Network Extraction, and Inference and Fusion. First, Social Network Extraction, implemented as the `organizations_sec` component of the workflow graph queries the SEC EDGAR webservice using the list of initial companies from the configuration file. Given this, it extracts metadata that documents the number of each type of form for the given set of companies and their location. This forms metadata represents a catalog of data sources for the extracted social network knowledge graph. The pipeline then downloads these forms from the website and saves them in a build directory for further processing. These documents are then parsed for entities and relations. Second, the Critical Network Extraction component extracts entities and relations for a critical infrastructure sector. Currently, we focus on Electric Vehicle charging stations and this information is available via the Department of Energy (DOE) database on fueling stations maintained by NREL. Third, the Inference and Fusion component relates the social network graph to the critical infrastructure graph in order to understand the impact of a company within a geographic region. Relations include ownership of the EV Charging Station asset as well as maintenance/ownership of the EV payment networks. The fused network can be represented in many ways and currently we emit a knowledge graph.

Weaver, GabrielA.↗