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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Application-Specific Graph Sampling for Frequent Subgraph Mining and Community Detection

Graph mining is an important data analysis methodology, but struggles as the input graph size increases. The scalability and usability challenges posed by such large graphs make it imperative to sample the input graph and reduce its size. The critical challenge in sampling is to identify the appropriate algorithm to insure the resulting analysis does not suffer heavily from the data reduction. Predicting the expected performance degradation for a given graph and sampling algorithm is also useful. In this paper, we present different sampling approaches for graph mining applications such as Frequent Subgrpah Mining (FSM), and Community Detection (CD). We explore graph metrics such as PageRank, Triangles, and Diversity to sample a graph and conclude that for heterogeneous graphs Triangles and Diversity perform better than degree based metrics. We also present two new sampling variations for targeted graph mining applications. We present empirical results to show that knowledge of the target application, along with input graph properties can be used to select the best sampling algorithm. We also conclude that performance degradation is an abrupt, rather than gradual phenomena, as the sample size decreases. We present the empirical results to show that the performance degradation follows a logistic function.

Purohit, Sumit↗
DOE OSTI2021

GEDet: Detecting Erroneous Nodes with A Few Examples

Detecting nodes with erroneous values in real-world graphs re- mains challenging due to the lack of examples and various error scenarios. We demonstrate GEDet, an error detection engine that can detect erroneous nodes in graphs with a few examples. The GEDet framework tackles error detection as a few-shot node classification problem. We invite the attendees to experience the following unique features. (1) Few-shot detection. Users only need to provide a few examples of erroneous nodes to perform error detection with GEDet. GEDet achieves desirable accuracy with (a) a graph augmentation module, which automatically generates synthetic examples to learn the classifier, and (b) an adversarial detection module, which improves classifiers to better distinguish erroneous nodes from both cleaned nodes and synthetic examples. We show that GEDet significantly improves the state-of-the-art error detection methods. (2) Diverse error scenarios. GEDet profiles data errors with a built-in library of transformation functions from correct values to errors. Users can also easily “plug in” new error types or examples. (3) User-centric detection. GEDet supports (a) an active learning mode to engage users to verify detected results, and adapts the error detection process accordingly; and (b) visual interfaces to interpret and track detected errors.

Guan, Sheng↗
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 OSTI2021

EXAGRAPH: Graph and combinatorial methods for enabling exascale applications

Combinatorial algorithms in general and graph algorithms in particular play a critical enabling role in numerous scientific applications. However, the irregular memory access nature of these algorithms makes them one of the hardest algorithmic kernels to implement on parallel systems. With tens of billions of hardware threads and deep memory hierarchies, the exascale computing systems in particular pose extreme challenges in scaling graph algorithms. The codesign center on combinatorial algorithms, ExaGraph, was established to design and develop methods and techniques for efficient implementation of key combinatorial (graph) algorithms chosen from a diverse set of exascale applications. Algebraic and combinatorial methods have a complementary role in the advancement of computational science and engineering, including playing an enabling role on each other. In this paper, we survey the algorithmic and software development activities performed under the auspices of ExaGraph from both a combinatorial and an algebraic perspective. In particular, we detail our recent efforts in porting the algorithms to manycore accelerator (GPU) architectures. We also provide a brief survey of the applications that have benefited from the scalable implementations of different combinatorial algorithms to enable scientific discovery at scale. We believe that several applications will benefit from the algorithmic and software tools developed by the ExaGraph team.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Models and Methods for Sparse (Hyper)Network Science in Business, Industry, and Government

The authors are hosting an AMS sponsored Mathematics Research Community (MRC) focusing on two themes that have garnered intense attention in network models of complex relational data: (1) how to faithfully model multi-way relations in hypergraphs, rather than only pairwise interactions in graphs; and (2) challenges posed by modelling networks with extreme sparsity. Here we introduce and explore these two themes and their challenges. In this work, we hope to generate interest from researchers in pure and applied mathematics and computer science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

graphenv: a Python library for reinforcement learning on graph search spaces

Many important and challenging problems in combinatorial optimization (CO) can be expressed as graph search problems, in which graph vertices represent full or partial solutions and edges represent decisions that connect them. Graph structure not only introduces strong relational inductive biases for learning (Battaglia et al., 2018) - in this context, by providing a way to explicitly model the value of transitioning (along edges) between one search state (vertex) and the next - but lends itself to problems both with and without clearly defined algebraic structure. For example, classic CO problems on graphs such as the Traveling Salesman Problem (TSP) can be expressed as either pure graph search or integer programs. Other problems, however, such as molecular optimization, do no have concise algebraic formulations and yet are readily implemented as a graph search (V. et al., 2022; Zhou et al., 2019). Such "model-free" problems constitute a large fraction of modern reinforcement learning (RL) research owing to the fact that it is often much easier to write a forward simulation that expresses all of the state transitions and rewards, than to write down the precise mathematical expression of the full optimization problem. In the case of molecular optimization, for example, one can use domain knowledge alongside existing software libraries to model the effect of adding a single bond or atom to an existing but incomplete molecule, and let the RL algorithm build a model of how good a given decision is by "experiencing" the simulated environment many times through. In contrast, a model-based mathematical formulation that fully expresses all the chemical and physical constraints is intractable. In recent years, RL has emerged as an effective paradigm for optimizing searches over graphs and led to state-of-the-art heuristics for games like Go and chess, as well as for classical CO problems such as the TSP. This combination of graph search and RL, while powerful, requires non-trivial software to execute, especially when combining advanced state representations such as Graph Neural Networks (GNN) with scalable RL algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Challenges and Opportunities in Deep Reinforcement Learning With Graph Neural Networks: A Comprehensive Review of Algorithms and Applications

Deep reinforcement learning (DRL) has empowered a variety of artificial intelligence fields, including pattern recognition, robotics, recommendation-systems, and gaming. Similarly, graph neural networks (GNN) have also demonstrated their superior performance in supervised learning for graph-structured data. In recent times, the fusion of GNN with DRL for graph-structured environments has attracted a lot of attention. Here, this paper provides a comprehensive review of these hybrid works. These works can be classified into two categories: (1) algorithmic enhancement, where DRL and GNN complement each other for better utility; (2) application-specific enhancement, where DRL and GNN support each other. This fusion effectively addresses various complex problems in engineering and life sciences. Based on the review, we further analyze the applicability and benefits of fusing these two domains, especially in terms of increasing generalizability and reducing computational complexity. Finally, the key challenges in integrating DRL and GNN, and potential future research directions are highlighted, which will be of interest to the broader machine learning community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

GCoD: Graph Convolutional Network Acceleration via Dedicated Algorithm and Accelerator Co-Design

Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art graph learning model. However, it remains notoriously challenging to inference GCNs over large graph datasets, limiting their application to large real-world graphs and hindering the exploration of deeper and more sophisticated GCN graphs. This is because real-world graphs can be extremely large and sparse. Furthermore, the node degree of GCNs tends to follow the power-law distribution and therefore have highly irregular adjacency matrices, resulting in prohibitive inefficiencies in both data processing and movement and thus substantially limiting the achievable GCN acceleration efficiency. To this end, this paper proposes the first GCN algorithm and accelerator Co-Design framework dubbed GCoD which can largely alleviate the aforementioned GCN irregularity and boost GCNs' inference efficiency. Specifically, on the algorithm level, GCoD integrates a divide and conquer GCN training strategy that polarizes the graphs to be either denser or sparser in local neighborhoods without compromising the model accuracy, resulting in graph adjacency matrices that (mostly) have merely two levels of workload and enjoys largely enhanced regularity and thus ease of acceleration. On the hardware level, we further develop a dedicated two-pronged accelerator with a separated engine to process each of the aforementioned workloads, further boosting the overall utilization and acceleration efficiency. Extensive experiments and ablation studies validate that our GCoD consistently outperforms state-of-the-art designs in terms of accelerator efficiency while maintaining or even improving the task accuracy. Additionally, we visualize GCoD trained graph adjacency matrices to better understand its advantages. All codes and pre-trained models will be released upon acceptance.

You, Haoran↗
DOE OSTI2016

Multilayer spectral graph clustering via convex layer aggregation

Multilayer graphs are commonly used for representing different relations between entities and handling heterogeneous data processing tasks. New challenges arise in multilayer graph clustering for assigning clusters to a common multilayer node set and for combining information from each layer. This paper presents a theoretical framework for multilayer spectral graph clustering of the nodes via convex layer aggregation. Under a novel multilayer signal plus noise model, we provide a phase transition analysis that establishes the existence of a critical value on the noise level that permits reliable cluster separation. The analysis also specifies analytical upper and lower bounds on the critical value, where the bounds become exact when the clusters have identical sizes. Numerical experiments on synthetic multilayer graphs are conducted to validate the phase transition analysis and study the effect of layer weights and noise levels on clustering reliability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

EvoGraph: On-The-Fly Efficient Mining of Evolving Graphs on GPU

With the prevalence of the World Wide Web and social networks, there has been a growing interest in high performance analytics for constantly-evolving dynamic graphs. Modern GPUs provide massive AQ1 amount of parallelism for efficient graph processing, but the challenges remain due to their lack of support for the near real-time streaming nature of dynamic graphs. Specifically, due to the current high volume and velocity of graph data combined with the complexity of user queries, traditional processing methods by first storing the updates and then repeatedly running static graph analytics on a sequence of versions or snapshots are deemed undesirable and computational infeasible on GPU. We present EvoGraph, a highly efficient and scalable GPU- based dynamic graph analytics framework.

dynamic graphs↗
DOE OSTI2025

BuildingQA: A Benchmark for Natural Language Question Answering over Building Knowledge Graphs

Graph-based representations of building metadata using ontologies like Brick are vital for smart building applications, but querying them remains a challenge for practitioners. Knowledge Graph Question Answering (KGQA) systems, meant to retrieve answers from natural language questions, traditionally require large-scale training data, making them ill-suited for the specialized and data-scarce building domain. The advent of Large Language Models (LLMs) offers a paradigm shift, enabling zero-shot natural language querying without building/domain-specific training. Yet, there is no standardized benchmark for building-specific KGQA which can guide and validate research in this area. To address this gap, our work makes three primary contributions. First, we introduce the BuildingQA Benchmark Dataset, constructed through a multi-stage process of collecting practitioner data, augmenting it with LLMs for linguistic diversity, and curating a final set of 188 questions across 4 buildings. Second, we characterize the benchmark's complexity and ambiguity, introducing a novel method to quantify its "lexical gap" and providing a four-stage diagnostic framework for analyzing how systems fail. Third, we benchmark zero-shot LLM-powered KGQA systems to establish baseline performance and analyze their failure modes. Our evaluation reveals that top-performing systems achieve a maximum F1 score of only 0.38. This result does not indicate a failure of these powerful systems, but rather underscores the unique challenges posed by our benchmark. It demonstrates a critical performance gap, showing that current methods successful on general KGs struggle with the specific lexical and structural nuances of the building domain. BuildingQA1 thus provides the benchmark dataset and foundational analysis needed to drive the development of novel, domain-aware methods required to unlock the use of semantic data in buildings.

Mulayim, Ozan Baris↗
DOE OSTI2018

Managing Rich Metadata in High-Performance Computing Systems Using a Graph Model

High-performance computing (HPC) systems generate huge amounts of metadata about different entities such as jobs, users, and files. Existing systems can efficiently record and manage part of these metadata, mainly the POSIX metadata of data files (e.g., file size, name, and permissions mode). But another important set of metadata, referred to as "rich" metadata in this study, which record not only wider range of entities (e.g., running processes and jobs) but also more complex relationships between them, are mostly missing in current HPC systems. Yet such rich metadata are critical for supporting many advanced data management functions such as identifying data sources and parameters behind a given result; auditing data usage; or understanding details about how inputs are transformed into outputs. To uniformly and efficiently manage the rich metadata generated in HPC systems, We propose to utilize a graph model in this study. We identify the key challenges of implementing such a graph-based HPC rich metadata management system and present GraphMeta, a graph-based rich metadata management system designed and optimized for HPC platforms, to tackle these challenges. In conclusion, extensive evaluations on both synthetic and real HPC metadata workloads show its advantages in both performance and scalability compared with existing solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Hyperparameter Optimization and Feature Inclusion in Graph Neural Networks for Spiking Implementation

Graph convolutional networks leverage both graph structures and features on nodes and edges for improved learning performance in comparison with classical machine learning approaches. Spiking neuromorphic computers natively implement network-like computation and have been shown to be successful at implementing graph learning without features. Incorporating graph features brings the challenge of efficient feature representation and balancing the contribution of topology and features in learning. In this work, we present our design of a simulated network of spiking neurons to perform semi-supervised learning on graph data using both the graph structure and the node features. We explore various design choices, present preliminary results, and discuss the opportunities for using neuromorphic computers for this task in the future.

Cong, Guojing↗
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.

Source record↗
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.

Source record↗
DOE OSTI2017

NOUS: Construction and Querying of Dynamic Knowledge Graphs

The ability to construct domain specific knowledge graphs (KG) and perform question-answering or hypothesis generation is a trans- formative capability. Despite their value, automated construction of knowledge graphs remains an expensive technical challenge that is beyond the reach for most enterprises and academic institutions. We propose an end-to-end framework for developing custom knowl- edge graph driven analytics for arbitrary application domains. The uniqueness of our system lies A) in its combination of curated KGs along with knowledge extracted from unstructured text, B) support for advanced trending and explanatory questions on a dynamic KG, and C) the ability to answer queries where the answer is embedded across multiple data sources.

Choudhury, Sutanay↗
DOE OSTI2021

Trust: Triangle Counting Reloaded on GPUs

Triangle counting is a building block for a wide range of graph applications. Here, traditional wisdom suggests that i) hashing is not suitable for triangle counting, ii) edge-centric triangle counting beats vertex-centric design, and iii) communication-free and workload balanced graph partitioning is a grand challenge for triangle counting. On the contrary, we advocate that i) hashing can help the key operations for scalable triangle counting on Graphics Processing Units (GPUs), i.e., list intersection and graph partitioning, ii) vertex-centric option reduces both hash table construction cost and memory consumption, which is limited on GPUs. In addition, iii) we exploit graph and workload collaborative, and hash-based 2D partitioning to scale vertex-centric triangle counting over 1,000 GPUs with sustained scalability. In this work, we present TRUST, which performs triangle counting with the hash operation and vertex-centric paradigm. To the best of our knowledge, TRUST is the first work that achieves over one trillion Traversed Edges Per Second (TEPS) rate for triangle counting.

97 MATHEMATICS AND COMPUTING↗