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

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DOE OSTI2018

Phase Transitions and a Model Order Selection Criterion for Spectral Graph Clustering

One of the longstanding open problems in spectral graph clustering (SGC) is the so-called model order selection problem: automated selection of the correct number of clusters. This is equivalent to the problem of finding the number of connected components or communities in an undirected graph. Here, we propose automated model order selection (AMOS), a solution to the SGC model selection problem under a random interconnection model (RIM) using a novel selection criterion that is based on an asymptotic phase transition analysis. AMOS can more generally be applied to discovering hidden block diagonal structure in symmetric non-negative matrices. Numerical experiments on simulated graphs validate the phase transition analysis, and real-world network data is used to validate the performance of the proposed model selection procedure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

ExTreeM: Scalable Augmented Merge Tree Computation via Extremum Graphs

Over the last decade merge trees have been proven to support a plethora of visualization and analysis tasks since they effectively abstract complex datasets. Here, this paper describes the ExTreeM-Algorithm: A scalable algorithm for the computation of merge trees via extremum graphs. The core idea of ExTreeM is to first derive the extremum graph G of an input scalar field f defined on a cell complex K, and subsequently compute the unaugmented merge tree of f on G instead of K; which are equivalent. Any merge tree algorithm can be carried out significantly faster on G, since K in general contains substantially more cells than G. To further speed up computation, ExTreeM includes a tailored procedure to derive merge trees of extremum graphs. The computation of the fully augmented merge tree, i.e., a merge tree domain segmentation of K, can then be performed in an optional post-processing step. All steps of ExTreeM consist of procedures with high parallel efficiency, and we provide a formal proof of its correctness. Our experiments, performed on publicly available datasets, report a speedup of up to one order of magnitude over the state-of-the-art algorithms included in the TTK and VTK-m software libraries, while also requiring significantly less memory and exhibiting excellent scaling behavior.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Structure Discovery in Large Semantic Graphs Using Extant Ontological Scaling and Descriptive Statistics

As semantic datasets grow to be very large and divergent, there is a need to identify and exploit their inherent semantic structure for discovery and optimization. Towards that end, we present here a novel methodology to identify the semantic structures inherent in an arbitrary semantic graph dataset. We first present the concept of an extant ontology as a statistical description of the semantic relations present amongst the typed entities modeled in the graph. This serves as a model of the underlying semantic structure to aid in discovery and visualization. We then describe a method of ontological scaling in which the ontology is employed as a hierarchical scaling filter to infer different resolution levels at which the graph structures are to be viewed or analyzed. We illustrate these methods on three large and publicly available semantic datasets containing more than one billion edges each. Keywords-Semantic Web; Visualization; Ontology; Multi-resolution Data Mining;

Multiresolution Data Mining↗
DOE OSTI2017

Visualizing the Uncertainty of Graph-based 2D Segmentation with Min-path Stability

Here, this paper presents a novel approach to visualize the uncertainty in graph-based segmentations of scalar data. Segmentation of 2D scalar data has wide application in a variety of scientific and medical domains. Typically, a segmentation is presented as a single unambiguous boundary although the solution is often uncertain due to noise or blur in the underlying data as well as imprecision in user input. Our approach provides insight into this uncertainty by computing the “min-path stability”, a scalar measure analyzing the stability of the segmentation given a set of input constraints. Our approach is efficient, easy to compute, and can be generally applied to either graph cuts or live-wire (even partial) segmentations. In addition to its general applicability, our new approach to graph cuts uncertainty visualization improves on the time complexity of the current state-of-the-art with an additional fast approximate solution. We also introduce a novel query enabled by our approach which provides users with alternate segmentations by efficiently extracting local minima of the segmentation optimization. Finally, we evaluate our approach and demonstrate its utility on data from scientific and medical applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

The use of atlas registration and graph cuts for prostate segmentation in magnetic resonance images

Purpose: An automatic method for 3D prostate segmentation in magnetic resonance (MR) images is presented for planning image-guided radiotherapy treatment of prostate cancer. Methods: A spatial prior based on intersubject atlas registration is combined with organ-specific intensity information in a graph cut segmentation framework. The segmentation is tested on 67 axial T{sub 2}-weighted MR images in a leave-one-out cross validation experiment and compared with both manual reference segmentations and with multiatlas-based segmentations using majority voting atlas fusion. The impact of atlas selection is investigated in both the traditional atlas-based segmentation and the new graph cut method that combines atlas and intensity information in order to improve the segmentation accuracy. Best results were achieved using the method that combines intensity information, shape information, and atlas selection in the graph cut framework. Results: A mean Dice similarity coefficient (DSC) of 0.88 and a mean surface distance (MSD) of 1.45 mm with respect to the manual delineation were achieved. Conclusions: This approaches the interobserver DSC of 0.90 and interobserver MSD 0f 1.15 mm and is comparable to other studies performing prostate segmentation in MR.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Algebraic distance on graphs.

Measuring the connection strength between a pair of vertices in a graph is one of the most important concerns in many graph applications. Simple measures such as edge weights may not be sufficient for capturing the effects associated with short paths of lengths greater than one. In this paper, we consider an iterative process that smooths an associated value for nearby vertices, and we present a measure of the local connection strength (called the algebraic distance; see [D. Ron, I. Safro, and A. Brandt, Multiscale Model. Simul., 9 (2011), pp. 407-423]) based on this process. The proposed measure is attractive in that the process is simple, linear, and easily parallelized. An analysis of the convergence property of the process reveals that the local neighborhoods play an important role in determining the connectivity between vertices. We demonstrate the practical effectiveness of the proposed measure through several combinatorial optimization problems on graphs and hypergraphs.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2011

Relaxation-based coarsening and multiscale graph organization.

In this paper we generalize and improve the multiscale organization of graphs by introducing a new measure that quantifies the 'closeness' between two nodes. The calculation of the measure is linear in the number of edges in the graph and involves just a small number of relaxation sweeps. A similar notion of distance is then calculated and used at each coarser level. We demonstrate the use of this measure in multiscale methods for several important combinatorial optimization problems and discuss the multiscale graph organization.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning

Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD are typically limited to picoseconds and a few hundred atoms. These constraints arise due to expensive self-consistent ground-state electronic structure calculations that can often scale cubically with the number of atoms. Linearly scaling methods depend on computing the density matrix P from the Hamiltonian matrix H by exploiting the sparsity in both matrices. The second-order spectral projection (SP2) algorithm is an O(N) algorithm that computes P with a sequence of 40 - 50 matrix-matrix multiplications. In this paper, we present task-based implementations of a recently developed data-parallel graph-based approach to the SP2 algorithm, G-SP2. We represent the density matrix P as an undirected graph and use graph partitioning techniques to divide the computation into smaller independent tasks. The partitions thus obtained are generally not of equal size and give rise to undesirable load imbalances in standard MPI-based implementations. This load-balancing challenge can be mitigated by dynamically scheduling parallel computations at runtime using task-based programming models. We develop task-based implementations of the data-parallel G-SP2 algorithm using both Intel's Concurrent Collections (CnC) as well as the Charm++ programming model and evaluate these implementations for future use. Scaling and performance results of our implementations are investigated for representative segments of QMD simulations for solvated protein systems containing more than 10,000 atoms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Fast Search for Dynamic Multi-Relational Graphs

Acting on time-critical events by processing ever growing social media or news streams is a major technical challenge. Many of these data sources can be modeled as multi-relational graphs. Continuous queries or techniques to search for rare events that typically arise in monitoring applications have been studied extensively for relational databases. This work is dedicated to answer the question that emerges naturally: how can we efficiently execute a continuous query on a dynamic graph? This paper presents an exact subgraph search algorithm that exploits the temporal characteristics of representative queries for online news or social media monitoring. The algorithm is based on a novel data structure called the that leverages the structural and semantic characteristics of the underlying multi-relational graph. The paper concludes with extensive experimentation on several real-world datasets that demonstrates the validity of this approach.

Choudhury, Sutanay↗
DOE OSTI2016

User-Assisted Store Recycling for Dynamic Task Graph Schedulers

The emergence of the multi-core era has led to increased interest in designing effective yet practical parallel programming models. Models based on task graphs that operate on single-assignment data are attractive in several ways: they can support dynamic applications and precisely represent the available concurrency. However, they also require nuanced algorithms for scheduling and memory management for efficient execution. In this paper, we consider memory-efficient dynamic scheduling of task graphs. Specifically, we present a novel approach for dynamically recycling the memory locations assigned to data items as they are produced by tasks. We develop algorithms to identify memory-efficient store recycling functions by systematically evaluating the validity of a set of (user-provided or automatically generated) alternatives. Because recycling function can be input data-dependent, we have also developed support for continued correct execution of a task graph in the presence of a potentially incorrect store recycling function. Experimental evaluation demonstrates that our approach to automatic store recycling incurs little to no overheads, achieves memory usage comparable to the best manually derived solutions, often produces recycling functions valid across problem sizes and input parameters, and efficiently recovers from an incorrect choice of store recycling functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Scalable Causal Graph Learning through a Deep Neural Network

Learning the causal graph in a complex system is crucial for knowledge discovery and decision making, yet it remains a challenging problem because of the unknown nonlinear interaction among system components. Most of the existing methods either rely on predefined kernel or data distribution, or they focus simply on the causality between a single target and the remaining system. This work presents a deep neural network for scalable causal graph learning (SCGL) through low-rank approximation. The SCGL model can explore nonlinearity on both temporal and intervariable relationships without any predefined kernel or distribution assumptions. Through low-rank approximation, the noise influence is reduced, and better accuracy and high scalability are achieved. Experiments using synthetic and real-world datasets show that our SCGL algorithm outperforms existing state-of-the-art methods for causal graph learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Single-node Partitioned-Memory for Huge Graph Analytics: Cost and Performance Trade-offs

Nonvolatile memory NVDIMMs, available as Intel Optane, are less expensive than DRAM and bring large byte-addressable storage within reach to many applications. Evaluations on graph analytics have shown promising performance only when DRAM is used as a hardware cache (Memory mode). An open question is whether graph applications can exploit Optane and DRAM directly (AppDirect mode) and achieving better-than-DRAM average bandwidth and run times. We evaluate Optane as a volatile pool on two large-scale graph applications with very different computational patterns, Grappolo and Ripples. We show that AppDirect mode can deliver better-than-DRAM performance, by allocating data structures to Optane and DRAM according to their access characteristics, resulting in higher average memory bandwidth and lower average latency. Memory mode provides DRAM-competitive performance with capacity equal to persistent memory. We demonstrate occasional 4x improvement using the latest AppDirect option and frequently observe competitive performance between Optane AppDirect Memory modes and DRAM.

Ghosh, Sayan↗
DOE OSTI2021

I-GCN: A Graph Convolutional Network Accelerator with Runtime Locality Enhancement through Islandization

In this paper, we propose a novel hardware accelerator for GCN inference called I-GCN that significantly improves data locality and reduces unnecessary computation through a new online graph restructuring algorithm we refer to as islandization. The proposed algorithm finds clusters of nodes with strong internal but weak external connections. The islandization process yields two major benefits. First, by processing islands rather than individual nodes, there is better on-chip data reuse and fewer off-chip memory accesses. Second, there is less redundant computation as aggregation for common/shared neighbors in an island can be reused. The parallel search, identification, and leverage of graph islands are all handled purely in hardware at runtime working in an incremental pipelined manner. This is done without any preprocessing of the graph data or adjustment of the GCN model structure.

Geng, Tong↗
DOE OSTI2021

Neuromorphic Graph Algorithms: Cycle Detection, Odd Cycle Detection, and Max Flow

Neuromorphic computing is poised to become a promising computing paradigm in the post Moore’s law era due to its extremely low power usage and inherent parallelism. Spiking neural networks are the traditional use case for neuromorphic systems, and have proven to be highly effective at machine learning tasks such as control problems. More recently, neuromorphic systems have been applied outside of the arena of machine learning, primarily in the field of graph algorithms. Neuromorphic systems have been shown to perform graph algorithms faster and with lower power consumption than their traditional (GPU/CPU) counterparts, and are hence an attractive option for a co-processing unit in future high performance computing systems, where graph algorithms play a critical role. In this paper, we present a neuromorphic implementation of cycle detection, odd cycle detection, and the Ford-Fulkerson max-flow algorithm. We further evaluate the performance of these implementations using the NEST neuromorphic simulator by using spike counts and simulation time as proxies for energy consumption and run time. In addition to gains inherent in neuromorphic systems, we show that within the neuromorphic implementations early stopping criteria can be implemented to further improve performance.

Kay, Bill↗
DOE OSTI2021

Conflation of Geospatial POI Data and Ground-level Imagery via Link Prediction on Joint Semantic Graph

With the proliferation of smartphone cameras and social networks, we have rich, multi-modal data about points of interest (POIs) - like cultural landmarks, institutions, businesses, etc. - within a given areas of interest (AOI) (e.g., a county, city or a neighborhood) available to us. Data conflation across multiple modalities of data sources is one of the key challenges in maintaining a geographical information system (GIS) which accumulate data about POIs. Given POI data from nine different sources, and ground-level geo-tagged and scene-captioned images from two different image hosting platforms, in this work we explore the application of graph neural networks (GNNs) to perform data conflation, while leveraging a natural graph structure evident in geospatial data. The preliminary results demonstrate the capacity of a GNN operation to learn distributions of entity (POIs and images) features, coupled with topological structure of entity's local neighborhood in a semantic nearest neighbor graph, in order to predict links between a pair of entities.

Gurav, Rutuja↗
DOE OSTI2025

AI-Powered Knowledge Graphs for Neuromorphic and Energy-Efficient Computing

The surge in scientific literature obscures breakthroughs and hinders the discovery of new research paths. We propose an artificial intelligence (AI) powered framework using large language models (LLMs) and knowledge graphs (KGs) to automate parts of scientific discovery, focusing on energy-efficient AI circuits. Our hybrid approach combines LLMs, structured data, and ontology-based reasoning to construct a comprehensive knowledge graph that integrates insights across computational neuroscience, spiking neuron models, learning rules, architectural motifs, and neuromorphic device technologies. This multi-domain representation enables the generation of hypotheses that connect biological function with implementable, energy-efficient hardware architectures. Using KG embeddings and graph neural networks, the framework generates hypotheses for novel circuits, validates them through optimization on exascale HPC systems, and with tools like SuperNeuro and Fugu, the most promising designs will be prototyped in hardware. This open-source system aims to accelerate discoveries and bridging neuroscience with hardware innovation, drive collaboration, and unlock new opportunities in low-power AI computing.

Gautam, Ashish [ORNL]↗
DOE OSTI2022

MSASGCN : Multi-Head Self-Attention Spatiotemporal Graph Convolutional Network for Traffic Flow Forecasting

Traffic flow forecasting is an essential task of an intelligent transportation system (ITS), closely related to intelligent transportation management and resource scheduling. Dynamic spatial-temporal dependencies in traffic data make traffic flow forecasting to be a challenging task. Most existing research cannot model dynamic spatial and temporal correlations to achieve well-forecasting performance. The multi-head self-attention mechanism is a valuable method to capture dynamic spatial-temporal correlations, and combining it with graph convolutional networks is a promising solution. Therefore, we propose a multi-head self-attention spatiotemporal graph convolutional network (MSASGCN) model. It can effectively capture local correlations and potential global correlations of spatial structures, can handle dynamic evolution of the road network, and, in the time dimension, can effectively capture dynamic temporal correlations. Experiments on two real datasets verify the stability of our proposed model, obtaining a better prediction performance than the baseline algorithms. The correlation metrics get significantly reduced compared with traditional time series prediction methods and deep learning methods without using graph neural networks, according to MAE and RMSE results. Compared with advanced traffic flow forecasting methods, our model also has a performance improvement and a more stable prediction performance. We also discuss some problems and challenges in traffic forecasting.

Cao, Yang↗
DOE OSTI2017

NOUS: A Knowledge Graph Management System

Knowledge graphs represent information as entities and relationships between them. For tasks such as natural language question answering or automated analysis of text, a knowledge graph provides valuable context to establish the specific type of entities being discussed. It allow us to derive better context about newly arriving information and leads to intelligent reasoning capabilities. We address two primary needs: A) Automated construction of knowledge graphs is a technically challenging, expensive process; and B) The ability to synthesize new information by monitoring newly emerging knowledge is a transformational capability that does not exist in state of the art systems.

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