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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 OSTI2023

Faster approximate subgraph counts with privacy

One of the most common problems studied in the context of differential privacy for graph data is counting the number of non-induced embeddings of a subgraph in a given graph. These counts have very high global sensitivity. Therefore, adding noise based on powerful alternative techniques, such as smooth sensitivity and higher-order local sensitivity have been shown to give significantly better accuracy. However, all these alternatives to global sensitivity become computationally very expensive, and to date efficient polynomial time algorithms are known only for few selected subgraphs, such as triangles, k-triangles, and k-stars. In this paper, we show that good approximations to these sensitivity metrics can be still used to get private algorithms. Using this approach, we much faster algorithms for privately counting the number of triangles in real-world social networks, which can be easily parallelized. We also give a private polynomial time algorithm for counting any constant size subgraph using less noise than the global sensitivity; we show this can be improved significantly for counting paths in special classes of graphs

Nguyen, Dung↗

DOE OSTI2024

Efficient Anomaly Detection Driven By Different Machine Learning Architectures And Models

The rapid growth and ubiquitous adoption of the internet and cyber-physical systems (CPS) have fundamentally transformed modern communication, work, and human-system interactions. While networks now form the backbone of critical digital ecosystems, enabling seamless data transmission across diverse, interconnected systems, this increased connectivity also expands the attack surface, making real-time detection of network intrusions and anomalies a pressing challenge. Detecting unusual activities within network infrastructure requires advanced data traffic analysis to differentiate between legitimate and malicious interactions. Traditional approaches to network anomaly detectionâ??such as rule-based and signature-based systemsâ??often depend on predefined patterns to identify known anomalies, limiting their effectiveness against emerging, stealthy, or previously unseen threats. These conventional methods suffer from high false alarm rates and fail to adapt to the ever-evolving nature of network traffic, particularly in large-scale, decentralized environments where data volume, velocity, and variety are constantly increasing. This dissertation presents artificial intelligence (AI)-driven approaches to anomaly detection that leverage graphics processing unit (GPU)-enabled high-performance computing (HPC) platforms for processing massive network traffic data and monitoring the components of cyber-physical systems (CPS) for potentially hazardous conditions. The research advances several key contributions: (1) Designing efficient machine learning techniques for CPS condition monitoring and anomaly detection; (2) enabling federated learning (FL) frameworks that enable distributed detection while preserving data privacy and system resilience; (3) exploring graph-based methodologies combining graph neural networks (GNN) and graph machine learning (ML) approaches for the Internet of Things (IoT) and automotive network security, and (4) performing distributed edge computing optimizations that integrate FL with scalable technologies for reduced communication overhead. Through extensive experiments, these methodologies demonstrate that complex anomaly detection and condition monitoring tasks can be achieved while balancing computational efficiency and detection accuracy through fine-grained network information processing. The frameworks developed in this research establish a robust foundation for network anomaly detection, providing scalable, adaptive, and privacy-preserving solutions for safeguarding CPS and IoT networks in an increasingly interconnected digital landscape. The practical implications of these research findings are significant, as they can inform the development of next-generation network security systems and contribute to the protection of critical infrastructure against sophisticated cyber attacks.

Marfo, William↗

DOE OSTI2025

Intern Poster: STIG Shouldn't Drop ACID

STIG (Structured Threat Intelligence Graph) is an open-source graph database tool from INL. It’s used to create and process cyber intelligence graphs, which are shared in the cyber threat intelligence community and used to train INL machine learning products like @DisCo. For quality machine learning and critical infrastructure defense, STIG’s database must be ACID: Atomic, Consistent, Isolated, Durable. Various ACID tests were designed and applied to STIG to ensure its behavior follows these properties.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Netostat: analyzing dynamic flow patterns in high-speed networks

Understanding flow traffic patterns in networks, such as the Internet or service provider networks, is crucial to improving their design and building them robustly. However, as networks grow and become more complex, it is increasingly cumbersome and challenging to study how the many flow patterns, sizes and the continually changing source-destination pairs in the network evolve with time. Here, we present Netostat, a visualization-based network analysis tool that uses visual representation and a mathematics framework to study and capture flow patterns, using graph theoretical methods such as clustering, similarity and difference measures. Netostat generates an interactive graph of all traffic patterns in the network, to isolate key elements that can provide insights for traffic engineering. We present results for U.S. and European research networks, ESnet and GEANT, demonstrating network state changes, to identify major flow trends, potential points of failure, and bottlenecks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Investigating the Chinese postman problem on a quantum annealer

The recent availability of quantum annealers has fueled a new area of information technology where such devices are applied to address practically motivated and computationally difficult problems with hardware that exploits quantum mechanical phenomena. D-Wave annealers are promising platforms to solve these problems in the form of quadratic unconstrained binary optimization. Here we provide a formulation of the Chinese postman problem that can be used as a tool for probing the local connectivity of graphs and networks. We treat the problem classically with a tabu algorithm and simulated annealing, and using a D-Wave device. The efficiency of quantum annealing with respect to the simulated annealing has been demonstrated using the optimal time to solution metric. We systematically analyze computational parameters associated with the specific hardware. Our results clarify how the interplay between the embedding due to limited connectivity of the Chimera graph, the definition of logical qubits, and the role of spin-reversal controls the probability of reaching the expected solution

36 MATERIALS SCIENCE↗

DOE OSTI2026

Universal Workflow Language and Software Enable Geometric Learning and FAIR Scientific Protocol Reporting

Written language and conventional data structures for representing scientific procedures suffer from low process detail, often fail to accurately represent protocols, and lack universality. New strategies for the handling of experimental data are needed to provide viable process information for both humans and machines. In this work, we present the universal workflow language (UWL) and interface (UWLi). UWL is a findable, accessible, interoperable, and reusable (FAIR)-compatible, graph-based data architecture that can capture arbitrary scientific procedures through workflow representation, and UWLi is an accompanying software package for building, manipulating, and interpreting UWL entries. The UWL format was found to be highly effective in identifying deficiencies in the reported process details of high-impact, peer-reviewed scientific journals, and in simulated scenarios, the graph format was shown to be more effective than conventional methods in predictively modeling the outcome of diverse scientific protocols. Implementation of UWL could enable more accurate scientific communication and more impactful process datasets.

14 SOLAR ENERGY↗

DOE OSTI2025

Geometric GNNs for charged particle tracking at GlueX

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a point cloud and can be structured as graphs, graph neural networks (GNNs) emerge as an intuitive and effective choice for this task. In this study, we evaluate the GNN model for track finding on the data from the GlueX experiment at Jefferson Lab. We use simulation data to train the model and test on both simulation and real GlueX measurements. We demonstrate that GNN-based track finding outperforms the currently used traditional method at GlueX in terms of segment-based efficiency at a fixed purity while providing faster inferences. We show that the GNN model can achieve significant speedup by processing multiple events in batches, which exploits the parallel computation capability of graphical processing units (GPUs). Finally, we compare the GNN implementation on GPU and field-programmable gate array and describe the trade-off.

batched GNN pipeline↗

DOE OSTI2021

Multilevel Combinatorial Optimization across Quantum Architectures

Emerging quantum processors provide an opportunity to explore new approaches for solving traditional problems in the post Moore’s law supercomputing era. However, the limited number of qubits makes it infeasible to tackle massive real-world datasets directly in the near future, leading to new challenges in utilizing these quantum processors for practical purposes. Furthermore, hybrid quantum-classical algorithms that leverage both quantum and classical types of devices are considered as one of the main strategies to apply quantum computing to large-scale problems. In this article, we advocate the use of multilevel frameworks for combinatorial optimization as a promising general paradigm for designing hybrid quantum-classical algorithms. To demonstrate this approach, we apply this method to two well-known combinatorial optimization problems, namely, the Graph Partitioning Problem, and the Community Detection Problem. We develop hybrid multilevel solvers with quantum local search on D-Wave’s quantum annealer and IBM’s gate-model based quantum processor. We carry out experiments on graphs that are orders of magnitude larger than the current quantum hardware size, and we observe results comparable to state-of-the-art solvers in terms of quality of the solution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

On the structure of isometrically embeddable metric spaces

Since its popularization in the 1970s, the Fiedler vector of a graph has become a standard tool for clustering of the vertices of the graph. Recently, Mendel and Noar, Dumitriu and Radcliffe, and Radcliffe and Williamson have introduced geometric generalizations of the Fiedler vector. Motivated by questions stemming from their work, we provide structural characterizations for when a finite metric space can be isometrically embedded in a Hilbert space.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Hierarchical effects facilitate spreading processes on synthetic and empirical multilayer networks

In this paper we consider the effects of corporate hierarchies on innovation spread across multilayer networks, modeled by an elaborated SIR framework. We show that the addition of management layers can significantly improve spreading processes on both random geometric graphs and empirical corporate networks. Additionally, we show that utilizing a more centralized working relationship network rather than a strict administrative network further increases overall innovation reach. In fact, this more centralized structure in conjunction with management layers is essential to both reaching a plurality of nodes and creating a stable adopted community in the long time horizon. Further, we show that the selection of seed nodes affects the final stability of the adopted community, and while the most influential nodes often produce the highest peak adoption, this is not always the case. In some circumstances, seeding nodes near but not in the highest positions in the graph produces larger peak adoption and more stable long-time adoption.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Solving larger maximum clique problems using parallel quantum annealing

Quantum annealing has the potential to find low energy solutions of NP-hard problems that can be expressed as quadratic unconstrained binary optimization problems. However, the hardware of the quantum annealer manufactured by D-Wave Systems, which we consider in this work, is sparsely connected and moderately sized (on the order of thousands of qubits), thus necessitating a minor-embedding of a logical problem onto the physical qubit hardware. The combination of relatively small hardware sizes and the necessity of a minor-embedding can mean that solving large optimization problems is not possible on current quantum annealers. In this research, we show that a hybrid approach combining parallel quantum annealing with graph decomposition allows one to solve larger optimization problem accurately. We apply the approach to the Maximum Clique problem on graphs with up to 120 nodes and 6395 edges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Entropy-based feature selection for capturing impacts in Earth system models with abrupt forcing

This paper presents the development of a new entropy-based feature selection method for identifying and quantifying impacts. Here, impacts are defined as statistically significant differences in spatio-temporal fields when comparing datasets with and without an external forcing in an Earth system model. Temporal feature selection is performed by first computing the cross-fuzzy entropy to quantify similarity of patterns between two datasets and then applying changepoint detection to identify regions of statistically constant entropy. The method is used to capture temperate north surface cooling from a 9-member simulation ensemble of the Mt. Pinatubo volcanic eruption, which injected 10 Tg of SO 2 into the stratosphere. The results estimate a mean difference decrease in near surface air temperature of -0.560 K with a 99% confidence interval between -0.864 K and -0.257 K between April and November of 1992, one year following the eruption. A sensitivity analysis with decreasing SO 2 injection revealed that the impact is statistically significant at 5 Tg but not at 3 Tg. Using identified features, a dependency graph model based on a 9-day lag had significantly fewer nodes than a graph based on monthly means. Furthermore, this demonstrates our method’s ability to perform dimension reduction while still uncovering source-to-impact pathways.

Changepoint detection↗

DOE OSTI2022

Metall: A persistent memory allocator for data-centric analytics

Data analytics applications transform raw input data into analytics-specific data structures before performing analytics. Unfortunately, such data ingestion steps are often more expensive than analytics. In addition, various types of NVRAM devices are already used in many HPC systems today. Such devices will be useful for storing and reusing data structures beyond a single process life cycle. We developed Metall, a persistent memory allocator built on top of the memory-mapped file mechanism. Metall enables applications to transparently allocate custom C++ data structures into various types of persistent memories. Metall incorporates a concise and high-performance memory management algorithm inspired by Supermalloc and the rich C++ interface developed by Boost.Interprocess library. On a dynamic graph construction workload, Metall achieved up to 11.7x and 48.3x performance improvements over Boost.Interprocess and memkind (PMEM kind), respectively. We also demonstrate Metall’s high adaptability by integrating Metall into a graph processing framework, GraphBLAS Template Library. Here this study’s outcomes indicate that Metall will be a strong tool for accelerating future large-scale data analytics by allowing applications to leverage persistent memory efficiently.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

How Many Trip Requests Could We Support? An Activity-Travel Based Vehicle Scheduling Approach

In a world of ever-changing travel behavior and ever-increasing modal options, is vital to have integrated models that could capture the interactions between supply and demand layers of travel. Addressing this need, we propose three different versions of network representation and mathematical models for the activity-based vehicle routing problem to connect activity-travel graphs of passengers (demand layer) to spatio-temporal networks of vehicles (supply layer). Versions I and II are arc-based, while version III is path-based. In version I, we introduce the concept of activity-travel graphs for passengers. For vehicles, we construct space–time networks and add a new dimension, called “under-service state”, to track the execution status of trip requests at any location and time. In version II, we reduce the complexity of the network structure by eliminating the state dimension and some other modifications in the structure of the passengers’ and vehicles’ network. Although both versions can capture various behavioral constraints of the activity-based vehicle routing problem (e.g., mandatory and optimal activities, duration of activities, chain of activities, preferred starting and ending times of activities), due to the high level of complexity of the network structure, both versions can only solve small-sized problems. To tackle the computational complexity, we propose a path-based network representation in version III, and to make a balance between the disutility of passengers and vehicles, we present a tolled user equilibrium problem. Mathematical models are coded in C and GAMS and implemented on real-world Phoenix regional transportation network with more than 39 million trip requests, which demonstrate the effectiveness of the proposed solution for the original and restricted master problems.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Quantum magnetism on small-world networks

While classical spin systems in random networks have been intensively studied, much less is known about quantum magnets in random graphs. In this work, we investigate interacting quantum spins on small-world networks, building on mean-field theory and extensive quantum Monte Carlo simulations. Starting from one-dimensional (1D) rings, we consider two situations: All-to-all interacting and long-range interactions randomly added. The effective infinite dimension of the lattice leads to a magnetic ordering at finite temperature Tc with mean-field criticality. Nevertheless, in contrast to the classical case, we find two distinct power-law behaviors for Tc versus the average strength of the extra couplings. This is controlled by a competition between a characteristic length scale of the random graph and the thermal correlation length of the underlying 1D system, thus challenging mean-field theories. We also investigate the fate of a gapped 1D spin chain against the small-world effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

CONGO²: Scalable Online Anomaly Detection and Localization in Power Electronics Networks

Rapid and accurate detection and localization of electronic disturbances simultaneously are important for preventing its potential damages and determining potential remedies. Existing anomaly detection methods are severely limited by the low accuracy, the expensive computational cost and the need for highly trained personnel. There is an urgent need for a scalable online algorithm for in-field analysis of large-scale power electronics networks. Here in this paper, we propose a fast and accurate algorithm for anomaly detection and localization of power electronics networks: stratified colored-node graph (CONGO2). This algorithm hierarchically models the change of correlated waveforms and then correlated sensors using the colored-node graph. By aggregating the change of each sensor with its neighbors’ inputs, we can spontaneously identify and localize the anomaly that cannot be detected by data collected from a single sensor. As our proposed method only focuses on the changes within a short time frame, it is highly computational efficient and only needs small data storage. Thus, our method is ideal for online and reliable anomaly detection and localization of large-scale power electronic networks. Compared to existing anomaly detection methods, our method is entirely data-driven without training data, highly accurate and reliable for wide-spectrum anomalies detection, and more importantly, capable of both detection and localization. Thus, it is ideal for infield deployment for large-scale power electronic networks. As illustrated by a distributed energy resources (DERs) power grid with 37-node, our method can effectively detect and localize various cyber and physical attacks.

42 ENGINEERING↗

DOE OSTI2023

Traffic Signal Optimization by Integrating Reinforcement Learning and Digital Twins

Machine learning (ML) methods, especially reinforcement learning (RL), have been widely considered for traffic signal optimization in intelligent transportation systems. Most of these ML methods are centralized, lacking in scalability and adaptability in large traffic networks. Further, it is challenging to train such ML models due to the lack of training platforms and/or the cost of deploying and training in a real traffic networks. This paper presents an approach for the integration of decentralized graph-based multi-agent reinforcement learning (DGMARL) with a Digital Twin (DT) to optimize traffic signals for the reduction of traffic congestion and network-wide fuel consumption related to stopping. Specifically, the DGMARL agents learn traffic state patterns and make decisions regarding traffic signal control with assistance from a Digital Twin module, which simulates and replicates the traffic behaviors of a real traffic network. The proposed approach was evaluated using PTV-Vissim [1], a microscopic traffic simulation platform. PTV-Vissim is also the simulation engine of the DT, enabling emulation and optimization of the traffic signals on the MLK Smart Corridor in Chattanooga, Tennessee. Compared to an actuated signal control baseline approach, experiment results show that Eco_PI, a developed performance measure capturing the impact of stops on fuel consumption, was reduced by 44.27% in a 24-hour and an average of 29.88% in a PM-peak-hour scenario.

Multi-Agent Reinforcement Learning, Digital Twin, ↗