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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Graph coarsening: from scientific computing to machine learning

Abstract The general method of graph coarsening or graph reduction has been a remarkably useful and ubiquitous tool in scientific computing and it is now just starting to have a similar impact in machine learning. The goal of this paper is to take a broad look into coarsening techniques that have been successfully deployed in scientific computing and see how similar principles are finding their way in more recent applications related to machine learning. In scientific computing, coarsening plays a central role in algebraic multigrid methods as well as the related class of multilevel incomplete LU factorizations. In machine learning, graph coarsening goes under various names, e.g., graph downsampling or graph reduction. Its goal in most cases is to replace some original graph by one which has fewer nodes, but whose structure and characteristics are similar to those of the original graph. As will be seen, a common strategy in these methods is to rely on spectral properties to define the coarse graph.

Chen, Jie↗

DOE OSTI2024

Chemical reaction enhanced graph learning for molecule representation

Abstract Motivation Molecular representation learning (MRL) models molecules with low-dimensional vectors to support biological and chemical applications. Current methods primarily rely on intrinsic molecular information to learn molecular representations, but they often overlook effectively integrating domain knowledge into MRL. Results In this article, we develop a reaction-enhanced graph learning (RXGL) framework for MRL, utilizing chemical reactions as domain knowledge. RXGL introduces dual graph learning modules to model molecule representation. One module employs graph convolutions on molecular graphs to capture molecule structures. The other module constructs a reaction-aware graph from chemical reactions and designs a novel graph attention network on this graph to integrate reaction-level relations into molecular modeling. To refine molecule representations, we design a reaction-based relation learning task, which considers the relations between the reactant and product sides in reactions. In addition, we introduce a cross-view contrastive task to strengthen the cooperative associations between molecular and reaction-aware graph learning. Experiment results show that our RXGL achieves strong performance in various downstream tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation The code is publicly available at https://github.com/coder-ACAC/RLM.

Biochemistry & Molecular Biology↗

DOE OSTI2017

deBGR: an efficient and near-exact representation of the weighted de Bruijn graph

Abstract Motivation Almost all de novo short-read genome and transcriptome assemblers start by building a representation of the de Bruijn Graph of the reads they are given as input. Even when other approaches are used for subsequent assembly (e.g. when one is using ‘long read’ technologies like those offered by PacBio or Oxford Nanopore), efficient k-mer processing is still crucial for accurate assembly, and state-of-the-art long-read error-correction methods use de Bruijn Graphs. Because of the centrality of de Bruijn Graphs, researchers have proposed numerous methods for representing de Bruijn Graphs compactly. Some of these proposals sacrifice accuracy to save space. Further, none of these methods store abundance information, i.e. the number of times that each k-mer occurs, which is key in transcriptome assemblers. Results We present a method for compactly representing the weighted de Bruijn Graph (i.e. with abundance information) with essentially no errors. Our representation yields zero errors while increasing the space requirements by less than 18–28% compared to the approximate de Bruijn graph representation in Squeakr. Our technique is based on a simple invariant that all weighted de Bruijn Graphs must satisfy, and hence is likely to be of general interest and applicable in most weighted de Bruijn Graph-based systems. Availability and implementation https://github.com/splatlab/debgr. Supplementary information Supplementary data are available at Bioinformatics online.

Pandey, Prashant↗

DOE OSTI2018

Adaptive Runtime Features For Distributed Graph Algorithms

Performance of distributed graph algorithms can benefit greatly by forming rapport between algorithmic abstraction and the underlying runtime system that is responsible for scheduling work and exchanging messages. However, due to their dynamic and irregular nature of computation, distributed graph algorithms written in different programming models impose varying degree of workload pressure on the runtime. To cope with such vastly different workload characteristics, a runtime has to make several trade-offs. One such trade-off arises, for example, when the runtime scheduler has to choose among alternatives such as whether to execute algorithmic work, or progress the network by probing network buffers, or throttle sending messages (termed flow control). This tradeoff decides between optimizing the throughput of a runtime scheduler by increasing the rate of execution of algorithmic work, and reducing the latency of the network messages. Another trade-off exists when a decision has to be made about when to send aggregated messages in buffers (message coalescing). This decision chooses between trading off latency for network bandwidth and vice versa. At any instant, such trade-offs emphasize either on improving the quantity of work being executed (by maximizing the scheduler throughput) or on improving the quality of work (by prioritizing better work). However, encoding static policies for different runtime features (such as flow control, coalescing) can prevent graph algorithms from achieving their full potential, thus can undermine the actual performance of a distributed graph algorithm . In this paper, we investigate runtime support for distributed graph algorithms in the context of two paradigms: variants of wellknown Bulk-Synchronous Parallel model and asynchronous programming model. We explore generic runtime features such as message coalescing (aggregation) and flow control and show that execution policies of these features need to be adjusted over time to make a positive impact on the execution time of a distributed graph algorithm. Since synchronous and asynchronous graph algorithms have different workload characteristics, not all of such runtime features may be good candidates for adaptation. Each of these algorithmic paradigms may require different set of features to be adapted over time. We demonstrate which set of feature(s) can be useful in each case to achieve the right balance of work in the runtime layer. Existing implementation of different graph algorithms can benefit from adapting dynamic policies in the underlying runtime.

Firoz, Jesun S.↗

DOE OSTI2014

Efficient Extraction of High Centrality Vertices in Distributed Graphs

Betweenness centrality (BC) is an important measure for identifying high value or critical vertices in graphs, in variety of domains such as communication networks, road networks, and social graphs. However, calculating betweenness values is prohibitively expensive and, more often, domain experts are interested only in the vertices with the highest centrality values. In this paper, we first propose a partition-centric algorithm (MS-BC) to calculate BC for a large distributed graph that optimizes resource utilization and improves overall performance. Further, we extend the notion of approximate BC by pruning the graph and removing a subset of edges and vertices that contribute the least to the betweenness values of other vertices (MSL-BC), which further improves the runtime performance. We evaluate the proposed algorithms using a mix of real-world and synthetic graphs on an HPC cluster and analyze its strengths and weaknesses. The experimental results show an improvement in performance of upto 12x for large sparse graphs as compared to the state-of-the-art, and at the same time highlights the need for better partitioning methods to enable a balanced workload across partitions for unbalanced graphs such as small-world or power-law graphs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

A High-Throughput Solver for Marginalized Graph Kernels on GPU

Here, we present the design and optimization of a solver for efficient and high-throughput computation of the marginalized graph kernel on General Purpose GPUs. The graph kernel is computed using the conjugate gradient method to solve a generalized Laplacian of the tensor product between a pair of graphs. To cope with the large gap between the instruction throughput and the memory bandwidth of the GPUs, our solver forms the graph tensor product on-the-fly without storing it in memory. This is achieved by using threads in a warp cooperatively to stream the adjacency and edge label matrices of individual graphs by small square matrix blocks called tiles, which are then staged in registers and the shared memory for later reuse. Warps across a thread block can further share tiles via the shared memory to increase data reuse. We exploit the sparsity of the graphs hierarchically by storing only non-empty tiles using a coordinate format and nonzero elements within each tile using bitmaps. We propose a new partition-based reordering algorithm for aggregating nonzero elements of the graphs into fewer but denser tiles to further exploit sparsity. We carry out extensive theoretical analyses on the graph tensor product primitives for tiles of various density and evaluate their performance on synthetic and real-world datasets. Our solver delivers three to four orders of magnitude speedup over existing CPU-based solvers such as GraKeL and GraphKernels. The capability of the solver enables kernel-based learning tasks at unprecedented scales.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Co-design of Advanced Architectures for Graph Analytics using Machine Learning

A graph is an excellent way of representing relationships among entities. We can use graph analytics to synthesize and analyze such relational data, and extract relevant features that are useful for various tasks such as machine learning. Considering the crucial role of graph analytics in various domains, it is important and timely to investigate the right hardware configurations that can achieve optimal performance for graph workloads on future high-performance computing systems. Design space exploration studies facilitate the selection of appropriate configurations (e.g. memory) to achieve a desired system performance. Recently, the approach of accelerating graph analytics using persistent non-volatile memory has gained a lot of attention. Traditional system simulators such as Gem5 and NVMain can be used to explore the design space of these advanced memory architectures for graph workloads. However, these simulators are slow in execution thus limiting the efficiency of design space exploration studies. To overcome this challenge, we proposed a machine learning based approach to co-design advanced memory architectures for graph workloads. We tested our approach with DRAM, non-volatile memory, and hybrid memory (DRAM+NVM) using a breadth first search benchmark algorithm. Our results showed the applicability of the proposed machine learning based approach to the co-design of the advanced memory architectures. In this paper, we provide recommendations on selecting advanced memory architectures to achieve desired performance for graph workloads. We also discuss the performances of different machine learning models that were considered in this study.

Kurte, Kuldeep↗

DOE OSTI2012

A Space-Filling Visualization Technique for Multivariate Small World Graphs

We introduce an information visualization technique, known as GreenCurve, for large sparse graphs that exhibit small world properties. Our fractal-based design approach uses spatial cues to approximate the node connections and thus eliminates the links between the nodes in the visualization. The paper describes a sophisticated algorithm to order the neighboring nodes of a large sparse graph by solving the Fiedler vector of its graph Laplacian, and then fold the graph nodes into a space-filling fractal curve based on the Fiedler vector. The result is a highly compact visualization that gives a succinct overview of the graph with guaranteed visibility of every graph node. We show in the paper that the GreenCurve technology is (1) theoretically sustainable by introducing an error estimation metric to measure the fidelity of the new graph representation, (2) empirically rigorous by conducting a usability study to investigate its strengths and weaknesses against the traditional graph layout, and (3) pragmatically feasible by applying it to analyze stressed conditions of the large scale electric power grid on the west coast.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2013

Massive Scale Cyber Traffic Analysis: A Driver for Graph Database Research

We describe the significance and prominence of network traffic analysis (TA) as a graph- and network-theoretical domain for advancing research in graph database systems. TA involves observing and analyzing the connections between clients, servers, hosts, and actors within IP networks, both at particular times and as extended over times. Towards that end, NetFlow (or more generically, IPFLOW) data are available from routers and servers which summarize coherent groups of IP packets flowing through the network. IPFLOW databases are routinely interrogated statistically and visualized for suspicious patterns. But the ability to cast IPFLOW data as a massive graph and query it interactively, in order to e.g.\ identify connectivity patterns, is less well advanced, due to a number of factors including scaling, and their hybrid nature combining graph connectivity and quantitative attributes. In this paper, we outline requirements and opportunities for graph-structured IPFLOW analytics based on our experience with real IPFLOW databases. Specifically, we describe real use cases from the security domain, cast them as graph patterns, show how to express them in two graph-oriented query languages SPARQL and Datalog, and use these examples to motivate a new class of "hybrid" graph-relational systems.

Joslyn, Cliff A.↗

DOE OSTI2023

Efficient QAOA Optimization using Directed Restarts and Graph Lookup

Variational Quantum Algorithms (VQA) aim to enhance the capabilities of Noisy Intermediate-Scale Quantum (NISQ) devices. These algorithms utilize parameterized circuits and classical optimizers to iteratively execute circuits with varying parameters. However, VQA faces computational overheads due to repeated iterations and random restarts. Prior work suggests using basic sub-graphs to transfer parameters for the input graph, reducing optimizer overheads but limiting applicability to structured regular graphs. In real-world applications, random irregular graphs are common, and existing methods are not scalable or practical for such graphs. This paper presents a framework that aims to improve random irregular graphs in VQA. The framework uses graph similarity and important features like total edge counts, average edge counts, and variance. It follows an iterative process to choose basis sub-graphs from a small database and adjust parameters accordingly. Classical optimizers then utilize these parameters to determine when to restart and perform gradient descent. This approach increases the chances of reaching global maximum points.

Wang, Meng↗

DOE OSTI2017

CUDA Enabled Graph Subset Examiner

Finding Godsil-McKay switching sets in graphs is one way to demonstrate that a specific graph is not determined by its spectrum--the eigenvalues of its adjacency matrix. An important area of active research in pure mathematics is determining which graphs are determined by their spectra, i.e. when the spectrum of the adjacency matrix uniquely determines the underlying graph. We are interested in exploring the spectra of graphs in the Johnson scheme and specifically seek to determine which of these graphs are determined by their spectra. Given a graph G, a Godsil-McKay switching set is an induced subgraph H on 2k vertices with the following properties: I) H is regular, ii) every vertex in G/H is adjacent to either 0, k, or 2k vertices of H, and iii) at least one vertex in G/H is adjacent to k vertices in H. The software package examines each subset of a user specified size to determine whether or not it satisfies those 3 conditions. The software makes use of the massive parallel processing power of CUDA enabled GPUs. It also exploits the vertex transitivity of graphs in the Johnson scheme by reasoning that if G has a Godsil-McKay switching set, then it has a switching set which includes vertex 1. While the code (in its current state) is tuned to this specific problem, the method of examining each induced subgraph of G can be easily re-written to check for any user specified conditions on the subgraphs and can therefore be used much more broadly.

Johnston, JeremyT.↗

DOE OSTI2013

Comparing Algorithms for Graph Isomorphism Using Discrete- and Continuous-Time Quantum Random Walks

Berry and Wang [Phys. Rev. A 83, 042317 (2011)] show numerically that a discrete-time quan- tum random walk of two noninteracting particles is able to distinguish some non-isomorphic strongly regular graphs from the same family. Here we analytically demonstrate how it is possible for these walks to distinguish such graphs, while continuous-time quantum walks of two noninteracting parti- cles cannot. We show analytically and numerically that even single-particle discrete-time quantum random walks can distinguish some strongly regular graphs, though not as many as two-particle noninteracting discrete-time walks. Additionally, we demonstrate how, given the same quantum random walk, subtle di erences in the graph certi cate construction algorithm can nontrivially im- pact the walk's distinguishing power. We also show that no continuous-time walk of a xed number of particles can distinguish all strongly regular graphs when used in conjunction with any of the graph certi cates we consider. We extend this constraint to discrete-time walks of xed numbers of noninteracting particles for one kind of graph certi cate; it remains an open question as to whether or not this constraint applies to the other graph certi cates we consider.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

ConnectIt: a framework for static and incremental parallel graph connectivity algorithms

Connected components is a fundamental kernel in graph applications. The fastest existing multicore algorithms for solving graph connectivity are based on some form of edge sampling and/or linking and compressing trees. However, many combinations of these design choices have been left unexplored. In this paper, we design the ConnectIt framework, which provides different sampling strategies as well as various tree linking and compression schemes. ConnectIt enables us to obtain several hundred new variants of connectivity algorithms, most of which extend to computing spanning forest. In addition to static graphs, we also extend ConnectIt to support mixes of insertions and connectivity queries in the concurrent setting. We present an experimental evaluation of ConnectIt on a 72-core machine, which we believe is the most comprehensive evaluation of parallel connectivity algorithms to date. Compared to a collection of state-of-the-art static multicore algorithms, we obtain an average speedup of 12.4x (2.36x average speedup over the fastest existing implementation for each graph). Using ConnectIt, we are able to compute connectivity on the largest publicly-available graph (with over 3.5 billion vertices and 128 billion edges) in under 10 seconds using a 72-core machine, providing a 3.1x speedup over the fastest existing connectivity result for this graph, in any computational setting. For our incremental algorithms, we show that our algorithms can ingest graph updates at up to several billion edges per second. To guide the user in selecting the best variants in ConnectIt for different situations, we provide a detailed analysis of the different strategies. Finally, we show how the techniques in ConnectIt can be used to speed up two important graph applications: approximate minimum spanning forest and SCAN clustering.

Computer Science↗

NASA NTRS2006

Using Correlation to Compute Better Probability Estimates in Plan Graphs

Plan graphs are commonly used in planning to help compute heuristic "distance" estimates between states and goals. A few authors have also attempted to use plan graphs in probabilistic planning to compute estimates of the probability that propositions can be achieved and actions can be performed. This is done by propagating probability information forward through the plan graph from the initial conditions through each possible action to the action effects, and hence to the propositions at the next layer of the plan graph. The problem with these calculations is that they make very strong independence assumptions - in particular, they usually assume that the preconditions for each action are independent of each other. This can lead to gross overestimates in probability when the plans for those preconditions interfere with each other. It can also lead to gross underestimates of probability when there is synergy between the plans for two or more preconditions. In this paper we introduce a notion of the binary correlation between two propositions and actions within a plan graph, show how to propagate this information within a plan graph, and show how this improves probability estimates for planning. This notion of correlation can be thought of as a continuous generalization of the notion of mutual exclusion (mutex) often used in plan graphs. At one extreme (correlation=0) two propositions or actions are completely mutex. With correlation = 1, two propositions or actions are independent, and with correlation > 1, two propositions or actions are synergistic. Intermediate values can and do occur indicating different degrees to which propositions and action interfere or are synergistic. We compare this approach with another recent approach by Bryce that computes probability estimates using Monte Carlo simulation of possible worlds in plan graphs.

Bryce, Daniel↗

DOE OSTI2016

CUDA Enabled Graph Subset Examiner

Johnston, Jeremy T.↗

DOE OSTI2015

On Bipartite Graphs Trees and Their Partial Vertex Covers.

Graphs can be used to model risk management in various systems. Particularly, Caskurlu et al. in [7] have considered a system, which has threats, vulnerabilities and assets, and which essentially represents a tripartite graph. The goal in this model is to reduce the risk in the system below a predefined risk threshold level. One can either restricting the permissions of the users, or encapsulating the system assets. The pointed out two strategies correspond to deleting minimum number of elements corresponding to vulnerabilities and assets, such that the flow between threats and assets is reduced below the predefined threshold level. It can be shown that the main goal in this risk management system can be formulated as a Partial Vertex Cover problem on bipartite graphs. It is well-known that the Vertex Cover problem is in P on bipartite graphs, however; the computational complexity of the Partial Vertex Cover problem on bipartite graphs has remained open. In this paper, we establish that the Partial Vertex Cover problem is NP-hard on bipartite graphs, which was also recently independently demonstrated [N. Apollonio and B. Simeone, Discrete Appl. Math., 165 (2014), pp. 37–48; G. Joret and A. Vetta, preprint, arXiv:1211.4853v1 [cs.DS], 2012]. We then identify interesting special cases of bipartite graphs, for which the Partial Vertex Cover problem, the closely related Budgeted Maximum Coverage problem, and their weighted extensions can be solved in polynomial time. We also present an 8/9-approximation algorithm for the Budgeted Maximum Coverage problem in the class of bipartite graphs. We show that this matches and resolves the integrality gap of the natural LP relaxation of the problem and improves upon a recent 4/5-approximation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

TriC: Distributed-memory Triangle Counting by Exploiting the Graph Structure

Graph analytics has emerged as an important tool in the analysis of large scale data from diverse application domains such as social networks, cyber security and bioinformatics. Counting the number of triangles in a graph is a fundamental kernel with several applications such as detecting the community structure of a graph or in identifying important vertices in a graph. The ubiquity of massive datasets is driving the need to scale graph analytics on parallel systems. However, numerous challenges exist in efficiently parallelizing graph algorithms, especially on distributed-memory systems. Irregular memory accesses and communication patterns, low computation to communication ratios, and the need for frequent synchronization are some of the leading challenges. In this paper, we present TriC, our distributed-memory implementation of triangle counting in graphs using the Message Passing Interface (MPI), as a submission to the 2020 GraphChallenge competition. Using a set of synthetic and real-world inputs from the challenge, we demonstrate a speedup of up to 90x relative to previous work on 32 processor-cores of a NERSC Cori node. We also provide details from distributed runs with up to8192 processes along with strong scaling results. The observations presented in this work provide an understanding of the system-level bottlenecks at scale that specifically impact sparse-irregular workloads and will therefore benefit other efforts to parallelize graph algorithms.

Halappanavar, Mahantesh↗

DOE OSTI2020

Performance and usability enhancements for continuous subgraph matching queries on graph-structured data

A query graph, which includes vertices and edges, represents a query on graph-structured data. The query graph is decomposed into query subgraphs. A network analysis tool performs continuous subgraph matching queries to facilitate analysis of computer network traffic, social media events, or other streams of data represented as a dynamic data graph (graph-structured data). This can help identify emerging trends in the data. Some features of the network analysis tool enhance performance by effectively utilizing distributed computing resources (including processing cores and memory at different nodes of a cluster) to speed up the process of updating the dynamic data graph and detecting matches of query subgraphs. Features of a query graph building tool enhance usability by providing intuitive ways to specify query graphs and their subgraphs. Features of a results visualization tool enhance usability by providing an intuitive way to present the results of continuous subgraph matching queries.

Choudhury, Sutanay↗