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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 OSTI2021

Understanding Discrete Fracture Networks Through Spectral Graph Theory

Discrete Fracture Network models (DFNs) are used to simulate fluid flow and particle transport through fracture networks in low permeability rock. Understanding these processes are essential in many subsurface applications, such as environmental restoration of contaminated fractured media, CO 2 sequestration, detection of low-level nuclear tests, and hydrocarbon extraction. Compared with other models, DFNs allow for incorporation of a wider range of network characteristics but have substantially greater computation cost. These networks can be represented with graphs, allowing the use of graph theory tools to study the networks. I used Python to simulate flow and transport on a range of DFNs and analyzed these networks using methods from network analysis and spectral graph theory. My purpose was to find ways to gain insight about flow and transport on DFNs using these graph representations, bypassing the computationally intensive meshing typically required. My work is still in progress, but I have discovered several interesting trends and patterns that I believe could be useful towards my goal. If I am able to bring these results to fruition, they will aid subsurface geologists in extracting flow and transport information about fracture networks more efficiently.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

NWGraph: A Library of Generic Graph Algorithms and Data Structures in C++20

The C++ Standard Library is a valuable collection of generic algorithms and data structures that improves the usability and reliability of C++ software. Graph algorithms and data structures are notably absent from the standard library, and previous attempts to fill this gap have not gained widespread adoption. With the new addition of ranges and concepts in C++20, the language has the mechanisms to cleanly support generic graph algorithms as operations on a range of ranges. This report presents NWGraph, a generic C++ graph library for expressing graph algorithms in a modern, composable, and extensible, aka generic, fashion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

User Manual - HydraGNN: Distributed PyTorch Implementation of Multi-Headed Graph Convolutional Neural Networks

This document serves as user manual for HydraGNN, a scalable graph neural network (GNN) architecture that allows for a simultaneous prediction of multiple target properties using multi-task learning (MTL). The HydraGNN architecture is constructed by successive superposition of three different sets of layers. The first set is made of message-passing layers to exchange information across nodes in the graph and use this to update the nodal features. The second set is made of global pooling layers that aggregate information from all the nodes in the graph and map it into a scalar, and is needed only for global target properties that are related to the entire graph. The third set of layers is dedicated to the implementation of MTL, which is enabled by forking of the architecture into separate heads, each one of them dedicated to the predictive task of one specific target property. Through an object-oriented programming paradigm, HydraGNN is templated over different message-passing policies, which allows for a user-friendly hyperparameter study to assess the sensitivity of the predictive performance of the HydraGNN architecture on a specific dataset with respect to the choice of the message-passing policy. The object-oriented paradigm used by HydraGNN also allows for a user-friendly inclusion of newly developed message passing policies within the existing framework. HydraGNN supports distributed computing capabilities for scalable data reading and scalable training on leadership-class supercomputers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Graph Analytics for CEBAF Operations

We report on the progress achieved during a 2-year Laboratory Directed Research and Development (LDRD) project titled “Graph Analytics for CEBAF Operations”. The objective of this project is to leverage deep learning on graph representations of CEBAF’s injector beamline in order to create a tool for improving the efficiency of beam tuning tasks. Specifically, we use graphs to represent the injector beamline at any arbitrary date and time and invoke a graph neural network (GNN) to extract a low-dimensional, informative representation that can be visualized in two-dimensions. By analyzing years of operational data from the CEBAF archiver, good and bad regions of parameter space can be identified. The goal is to exercise this framework as a real-time tool to aid beam tuning, which represents the dominant source of machine downtime.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Evidence-based Graph Adversary Mapping (EGRAM) [Poster]

Cybersecurity companies such as CrowdStrike, Dragos, Microsoft and Unit 42 categorize Advanced Persistent Threats (APTs) using their own naming schemes. As a result, these APTs are mapped to different malware sources and campaigns, all from differing sources, leading to inconsistent mapping. Inconsistent mapping causes confusion and adds further obscurity around these groups, making it difficult to track and mitigate APT cyberattacks. The Evidence-based Graph Adversary Mapping (EGRAM) tool remediates the mapping challenge by collecting, updating and converting adversary data and their sources into a valid, codified STIX v2.1 bundle which is then stored in a Neo4j graph database. It utilizes graph traversal methods and centrality analysis to generate actionable information as a Structured Threat Intelligence Graph (STIG), based on user queries. EGRAM exists as Python code and a Jupyter Notebook that acts as a searchable, evidence-based, source of intelligence for APT groups’ artifacts and cyber campaigns.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

User Manual - HydraGNN v5.0: Distributed Implementation of Multi-Tasking Graph Neural Networks

This document serves as the user manual for HydraGNN v5.0, a scalable graph neural network (GNN) architecture for simultaneous prediction of multiple target properties using multi-task learning (MTL). This version of HydraGNN has been developed primarily to support the development, training, and deployment of predictive graph-based deep learning (DL) models for atomistic materials modeling. HydraGNN is templated over 13 message-passing policies, including invariant models (GIN, PNA, PNAPlus, GAT, MFC, CGCNN, SAGE, SchNet, DimeNet) and equivariant models (EGNN, PNAEq, PAINN, MACE), and supports distributed training via distributed data parallelism (DDP), DeepSpeed, and Fully Sharded Data Parallelism (FSDP) on leadership-class supercomputers. Although HydraGNN can be applied to problems beyond atomistic materials modeling, its current use is confined to homogeneous graphs. Additional capabilities include machine-learned interatomic potentials with energy-conserving forces, General, Powerful, and Scalable Graph Transformer (GraphGPS) global attention, periodic boundary conditions, hyperparameter optimization, mixed-precision training, and uncertainty quantification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Hybrid quantum-classical algorithms for approximate graph coloring

We show how to apply the recursive quantum approximate optimization algorithm (RQAOA) to MAX- k -CUT, the problem of finding an approximate k -vertex coloring of a graph. We compare this proposal to the best known classical and hybrid classical-quantum algorithms. First, we show that the standard (non-recursive) QAOA fails to solve this optimization problem for most regular bipartite graphs at any constant level p : the approximation ratio achieved by QAOA is hardly better than assigning colors to vertices at random. Second, we construct an efficient classical simulation algorithm which simulates level- 1 QAOA and level- 1 RQAOA for arbitrary graphs. In particular, these hybrid algorithms give rise to efficient classical algorithms, and no benefit arising from the use of quantum mechanics is to be expected. Nevertheless, they provide a suitable testbed for assessing the potential benefit of hybrid algorithm: We use the simulation algorithm to perform large-scale simulation of level- 1 QAOA and RQAOA with up to 300 qutrits applied to ensembles of randomly generated 3 -colorable constant-degree graphs. We find that level- 1 RQAOA is surprisingly competitive: for the ensembles considered, its approximation ratios are often higher than those achieved by the best known generic classical algorithm based on rounding an SDP relaxation. This suggests the intriguing possibility that higher-level RQAOA may be a potentially useful algorithm for NISQ devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Addressing GPU memory limitations for Graph Neural Networks in High-Energy Physics applications

Introduction Reconstructing low-level particle tracks in neutrino physics can address some of the most fundamental questions about the universe. However, processing petabytes of raw data using deep learning techniques poses a challenging problem in the field of High Energy Physics (HEP). In the Exa.TrkX Project, an illustrative HEP application, preprocessed simulation data is fed into a state-of-art Graph Neural Network (GNN) model, accelerated by GPUs. However, limited GPU memory often leads to Out-of-Memory (OOM) exceptions during training, due to the large size of models and datasets. This problem is exacerbated when deploying models on High-Performance Computing (HPC) systems designed for large-scale applications. Methods We observe a high workload imbalance issue during GNN model training caused by the irregular sizes of input graph samples in HEP datasets, contributing to OOM exceptions. We aim to scale GNNs on HPC systems, by prioritizing workload balance in graph inputs while maintaining model accuracy. Our paper introduces diverse balancing strategies aimed at decreasing the maximum GPU memory footprint and avoiding the OOM exception, across various datasets. Results Our experiments showcase memory reduction of up to 32.14% compared to the baseline. We also demonstrate the proposed strategies can avoid OOM in application. Additionally, we create a distributed multi-GPU implementation using these samplers to demonstrate the scalability of these techniques on the HEP dataset. Discussion By assessing the performance of these strategies as data loading samplers across multiple datasets, we can gauge their effectiveness in both single-GPU and distributed environments. Our experiments, conducted on datasets of varying sizes and across multiple GPUs, broaden the applicability of our work to various GNN applications that handle input datasets with irregular graph sizes.

Lee, Claire Songhyun↗
DOE OSTI2023

Discriminative analysis of schizophrenia patients using graph convolutional networks: A combined multimodal MRI and connectomics analysis

Introduction Recent studies in human brain connectomics with multimodal magnetic resonance imaging (MRI) data have widely reported abnormalities in brain structure, function and connectivity associated with schizophrenia (SZ). However, most previous discriminative studies of SZ patients were based on MRI features of brain regions, ignoring the complex relationships within brain networks. Methods We applied a graph convolutional network (GCN) to discriminating SZ patients using the features of brain region and connectivity derived from a combined multimodal MRI and connectomics analysis. Structural magnetic resonance imaging (sMRI) and resting-state functional magnetic resonance imaging (rs-fMRI) data were acquired from 140 SZ patients and 205 normal controls. Eighteen types of brain graphs were constructed for each subject using 3 types of node features, 3 types of edge features, and 2 brain atlases. We investigated the performance of 18 brain graphs and used the TopK pooling layers to highlight salient brain regions (nodes in the graph). Results The GCN model, which used functional connectivity as edge features and multimodal features (sMRI + fMRI) of brain regions as node features, obtained the highest average accuracy of 95.8%, and outperformed other existing classification studies in SZ patients. In the explainability analysis, we reported that the top 10 salient brain regions, predominantly distributed in the prefrontal and occipital cortices, were mainly involved in the systems of emotion and visual processing. Discussion Our findings demonstrated that GCN with a combined multimodal MRI and connectomics analysis can effectively improve the classification of SZ at an individual level, indicating a promising direction for the diagnosis of SZ patients. The code is available at https://github.com/CXY-scut/GCN-SZ.git .

Chen, Xiaoyi↗
NASA NTRS1976

An algorithm for automatic reduction of complex signal flow graphs

A computer algorithm is developed that provides efficient means to compute transmittances directly from a signal flow graph or a block diagram. Signal flow graphs are cast as directed graphs described by adjacency matrices. Nonsearch computation, designed for compilers without symbolic capability, is used to identify all arcs that are members of simple cycles for use with Mason's gain formula. The routine does not require the visual acumen of an interpreter to reduce the topology of the graph, and it is particularly useful for analyzing control systems described for computer analyses by means of interactive graphics.

Young, K. R.↗
NASA NTRS1986

A formal definition of data flow graph models

In this paper, a new model for parallel computations and parallel computer systems that is based on data flow principles is presented. Uninterpreted data flow graphs can be used to model computer systems including data driven and parallel processors. A data flow graph is defined to be a bipartite graph with actors and links as the two vertex classes. Actors can be considered similar to transitions in Petri nets, and links similar to places. The nondeterministic nature of uninterpreted data flow graphs necessitates the derivation of liveness conditions.

Kavi, Krishna M.↗
NASA NTRS1989

A user-friendly, menu-driven, language-free laser characteristics curves graphing program for desk-top IBM PC compatible computers

A facility was established that uses collected data and feeds it into mathematical models that generate improved data arrays by correcting for various losses, base line drift, and conversion to unity scaling. These developed data arrays have headers and other identifying information affixed and are subsequently stored in a Laser Materials and Characteristics data base which is accessible to various users. The two part data base: absorption - emission spectra and tabulated data, is developed around twelve laser models. The tabulated section of the data base is divided into several parts: crystalline, optical, mechanical, and thermal properties; aborption and emission spectra information; chemical name and formulas; and miscellaneous. A menu-driven, language-free graphing program will reduce and/or remove the requirement that users become competent FORTRAN programmers and the concomitant requirement that they also spend several days to a few weeks becoming conversant with the GEOGRAF library and sequence of calls and the continual refreshers of both. The work included becoming thoroughly conversant with or at least very familiar with GEOGRAF by GEOCOMP Corp. The development of the graphing program involved trial runs of the various callable library routines on dummy data in order to become familiar with actual implementation and sequencing. This was followed by trial runs with actual data base files and some additional data from current research that was not in the data base but currently needed graphs. After successful runs, with dummy and real data, using actual FORTRAN instructions steps were undertaken to develop the menu-driven language-free implementation of a program which would require the user only know how to use microcomputers. The user would simply be responding to items displayed on the video screen. To assist the user in arriving at the optimum values needed for a specific graph, a paper, and pencil check list was made available to use on the trial runs.

Klutz, Glenn↗
NASA NTRS1989

Decision net, directed graph, and neural net processing of imaging spectrometer data

A decision-net solution involving a novel hierarchical classifier and a set of multiple directed graphs, as well as a neural-net solution, are respectively presented for large-class problem and mixture problem treatments of imaging spectrometer data. The clustering method for hierarchical classifier design, when used with multiple directed graphs, yields an efficient decision net. New directed-graph rules for reducing local maxima as well as the number of perturbations required, and the new starting-node rules for extending the reachability and reducing the search time of the graphs, are noted to yield superior results, as indicated by an illustrative 500-class imaging spectrometer problem.

Casasent, David↗
NASA NTRS1990

A user-friendly menu-driven language-free laser characteristics curves graphing program

In the selection of laser materials to be used as active sensors, it is essential to know how various factors of the specific material composition interact. Questions such as how does the rod size and frequency or absorption relate and how might this be affected by temperature variations must be answered before the materials are selected. A menu-driven language-free program was developed that would graph the interrelationship of many physical parameters of laser materials. This program reduced or removed the requirement that all users be competent in FORTRAN. A menu-driven language-free program was then developed that requires the use of a microcomputer to graph a two-dimensional display of data. The ability to graph more than one graph-line on the same chart was accomplished. The program is now generic in that it will take any data file whether in the data base or not. The program generates the format for the data read statement if it is not contained in the file header and the user does not know how to write them.

Klutz, Glenn↗
NASA NTRS1992

A VLSI decomposition of the deBruijn graph

The nth order deBruijn graph Bn is the state diagram for an n-stage binary shift register. It is a directed graph with 2 to the n vertices, each labeled with an n-bit binary string, and 2 to the n+1 edges, each labeled with an (n+1)-bit binary string. It is shown that Bn can be built by appropriately connecting together with extra edges many isomorphic copies of a fixed graph, which is called a building block for Bn. The efficiency of such a building block is refined as the fraction of the edges of Bn which are present in the copies of the building block. It is then shown that for any alpha less than 1, there exists a graph which is a building block for Bn of efficiency greater than alpha for all sufficiently large n. The results are illustrated by showing how a special hierarchical family of building blocks has been used to construct a very large Viterbi decoder which will be used on the Galileo mission.

Collins, Oliver↗
NASA NTRS1994

A componential model of human interaction with graphs: 1. Linear regression modeling

Task analyses served as the basis for developing the Mixed Arithmetic-Perceptual (MA-P) model, which proposes (1) that people interacting with common graphs to answer common questions apply a set of component processes-searching for indicators, encoding the value of indicators, performing arithmetic operations on the values, making spatial comparisons among indicators, and repsonding; and (2) that the type of graph and user's task determine the combination and order of the components applied (i.e., the processing steps). Two experiments investigated the prediction that response time will be linearly related to the number of processing steps according to the MA-P model. Subjects used line graphs, scatter plots, and stacked bar graphs to answer comparison questions and questions requiring arithmetic calculations. A one-parameter version of the model (with equal weights for all components) and a two-parameter version (with different weights for arithmetic and nonarithmetic processes) accounted for 76%-85% of individual subjects' variance in response time and 61%-68% of the variance taken across all subjects. The discussion addresses possible modifications in the MA-P model, alternative models, and design implications from the MA-P model.

Gillan, Douglas J.↗
NASA NTRS2003

Scale-free Graphs for General Aviation Flight Schedules

In the late 1990s a number of researchers noticed that networks in biology, sociology, and telecommunications exhibited similar characteristics unlike standard random networks. In particular, they found that the cummulative degree distributions of these graphs followed a power law rather than a binomial distribution and that their clustering coefficients tended to a nonzero constant as the number of nodes, n, became large rather than O(1/n). Moreover, these networks shared an important property with traditional random graphs as n becomes large the average shortest path length scales with log n. This latter property has been coined the small-world property. When taken together these three properties small-world, power law, and constant clustering coefficient describe what are now most commonly referred to as scale-free networks. Since 1997 at least six books and over 400 articles have been written about scale-free networks. In this manuscript an overview of the salient characteristics of scale-free networks. Computational experience will be provided for two mechanisms that grow (dynamic) scale-free graphs. Additional computational experience will be given for constructing (static) scale-free graphs via a tabu search optimization approach. Finally, a discussion of potential applications to general aviation networks is given.

Alexandov, Natalia M.↗
NASA NTRS2003

A Graph Based Backtracking Algorithm for Solving General CSPs

Many AI tasks can be formalized as constraint satisfaction problems (CSPs), which involve finding values for variables subject to constraints. While solving a CSP is an NP-complete task in general, tractable classes of CSPs have been identified based on the structure of the underlying constraint graphs. Much effort has been spent on exploiting structural properties of the constraint graph to improve the efficiency of finding a solution. These efforts contributed to development of a class of CSP solving algorithms called decomposition algorithms. The strength of CSP decomposition is that its worst-case complexity depends on the structural properties of the constraint graph and is usually better than the worst-case complexity of search methods. Its practical application is limited, however, since it cannot be applied if the CSP is not decomposable. In this paper, we propose a graph based backtracking algorithm called omega-CDBT, which shares merits and overcomes the weaknesses of both decomposition and search approaches.

Pang, Wanlin↗