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Pothen, Alex

Publications and source records attributed to Pothen, Alex.

At least 19 records

AGS-GNN: Attribute-guided Sampling for Graph Neural Networks

We propose AGS-GNN, a novel attribute-guided sampling algorithm for Graph Neural Networks (GNNs) that exploits node features and connectivity structure of a graph while simultaneously adapting for both homophily and heterophily in graphs. (In homophilic graphs vertices of the same class are more likely to be connected, and vertices of different classes tend to be linked in heterophilic graphs.) While GNNs have been successfully applied to homophilic graphs, their application to heterophilic graphs remains challenging. The best-performing GNNs for heterophilic graphs do not fit the sampling paradigm, suffer high computational costs, and are not inductive. We employ samplers based on feature-similarity and feature-diversity to select subsets of neighbors for a node, and adaptively capture information from homophilic and heterophilic neighborhoods using dual channels. Currently, AGS-GNN is the only algorithm that we know of that explicitly controls homophily in the sampled subgraph through similar and diverse neighborhood samples. For diverse neighborhood sampling, we employ submodularity, which was not used in this context prior to our work. The sampling distribution is pre-computed and highly parallel, achieving the desired scalability. Using an extensive dataset consisting of 35 small (<=100K nodes) and large (>100K nodes) homophilic and heterophilic graphs, we demonstrate the superiority of AGS-GNN compare to the current approaches in the literature. AGS-GNN achieves comparable test accuracy to the best-performing heterophilic GNNs, even outperforming methods using the entire graph for node classification. AGS-GNN also converges faster compared to methods that sample neighborhoods randomly, and can be incorporated into existing GNN models that employ node or graph sampling.

artificial intelligence↗

Streaming Matching and Edge Cover in Practice

Graph algorithms with polynomial space and time requirements often become infeasible for massive graphs with billions of edges or more. State-of-the-art approaches therefore employ approximate serial, parallel, and distributed algorithms to tackle these challenges. However, such approaches require storing the entire graph in memory and thus need access to costly computing resources such as clusters and supercomputers. In this paper, we present practical streaming approaches for solving massive graph problems using limited memory for two prototypical graph problems: maximum weighted matching and minimum weighted edge cover. For matching, we conduct a thorough computational study on two of the semi-streaming algorithms including a recent breakthrough result that achieves a $1/(2+\varepsilon)$-approximation of the weight while using $O( n \log W /\epsilon)$ memory (here $n$ is the number of vertices and $W$ is the maximum edge weight), designed by Paz and Schwartzman [SODA, 2017]. Empirically, we show that the semi-streaming algorithms produce matchings whose weight is close to the best $1/2$-approximate offline algorithm while requiring less time and an order-of-magnitude less memory. For minimum weighted edge cover, we develop three novel semi-streaming algorithms. Two of these algorithms require a single pass through the input graph, require $O(n \log n)$ memory, and provide a 2-approximation guarantee on the objective. We also leverage a relationship between approximate maximum weighted matching and approximate minimum weighted edge cover to develop a two-pass $3/2+\epsilon$-approximate algorithm with the memory requirement of Paz and Schwartzman's semi-streaming matching algorithm. These streaming approaches are compared against the state-of-the-art 3/2-approximate offline algorithm. The semi-streaming matching and the novel edge cover algorithms proposed in this paper can process graphs with several billions of edges in under 30 minutes using 6 GB of memory, which is at least an order of magnitude improvement from the offline (non-streaming) algorithms. For the largest graph, the best alternative offline parallel approximation algorithm (GPA+ROMA) could not finish in three hours even while employing hundreds of processors and 1 TB of memory. We also demonstrate an application of the semi-streaming algorithm by computing a matching using linearly bounded memory on item intersection graphs derived from three machine learning datasets, whereas the existing offline algorithms could not complete on one of these datasets since their memory requirements exceeded 1TB.

Ferdous, S M.↗

AMG Preconditioners based on parallel hybrid coarsening and multi-objective graph matching

We describe preliminary results from a multi-objective graph matching algorithm, in the coarsening step of an aggregation-based Algebraic MultiGrid (AMG) preconditioner, for solving large and sparse linear systems of equations on high-end parallel computers. We have two objectives. First, we wish to improve the convergence behavior of the AMG method when applied to highly anisotropic problems. Second, we wish to extend the parallel package \texttt{PSCToolkit} to exploit multi-threaded parallelism at the node level on multi-core processors. Our matching proposal balances the need to simultaneously compute high weights and large cardinalities by a new formulation of the weighted matching problem combining both these objectives using a parameter $\lambda$. We compute the matching by a parallel $2/3-\varepsilon$-approximation algorithm for maximum weight matchings. Results with the new matching algorithm show that for a suitable choice of the parameter $\lambda$ we compute effective preconditioners in the presence of anisotropy, i.e., smaller solve times, setup times, iterations counts, and operator complexity.

D'Ambra, Pasqua↗

Dynamic Asset Allocation with Expected Shortfall via Quantum Annealing

Recent advances in quantum hardware offer new approaches to solve various optimization problems that can be computationally expensive when classical algorithms are employed. We propose a hybrid quantum-classical algorithm to solve a dynamic asset allocation problem where a target return and a target risk metric (expected shortfall) are specified. We propose an iterative algorithm that treats the target return as a constraint in a Markowitz portfolio optimization model, and dynamically adjusts the target return to satisfy the targeted expected shortfall. The Markowitz optimization is formulated as a Quadratic Unconstrained Binary Optimization (QUBO) problem. The use of the expected shortfall risk metric enables the modeling of extreme market events. We compare the results from D-Wave’s 2000Q and Advantage quantum annealers using real-world financial data. Both quantum annealers are able to generate portfolios with more than 80% of the return of the classical optimal solutions, while satisfying the expected shortfall. We observe that experiments on assets with higher correlations tend to perform better, which may help to design practical quantum applications in the near term.

97 MATHEMATICS AND COMPUTING↗

A novel statistical methodology for quantifying the spatial arrangements of axons in peripheral nerves

A thorough understanding of the neuroanatomy of peripheral nerves is required for a better insight into their function and the development of neuromodulation tools and strategies. In biophysical modeling, it is commonly assumed that the complex spatial arrangement of myelinated and unmyelinated axons in peripheral nerves is random, however, in reality the axonal organization is inhomogeneous and anisotropic. Present quantitative neuroanatomy methods analyze peripheral nerves in terms of the number of axons and the morphometric characteristics of the axons, such as area and diameter. In this study, we employed spatial statistics and point process models to describe the spatial arrangement of axons and Sinkhorn distances to compute the similarities between these arrangements (in terms of first- and second-order statistics) in various vagus and pelvic nerve cross-sections. We utilized high-resolution transmission electron microscopy (TEM) images that have been segmented using a custom-built high-throughput deep learning system based on a highly modified U-Net architecture. Our findings show a novel and innovative approach to quantifying similarities between spatial point patterns using metrics derived from the solution to the optimal transport problem. We also present a generalizable pipeline for quantitative analysis of peripheral nerve architecture. Our data demonstrate differences between male- and female-originating samples and similarities between the pelvic and abdominal vagus nerves.

59 BASIC BIOLOGICAL SCIENCES↗

Towards Automatic Mapping of Vulnerabilities to Attack Patterns using Large Language Models

With the advent of new devices and applications, cyber attack surface is continuously evolving due to the emergence of new attack techniques and vulnerabilities. Hence, security management tool must assess the cyber risk of an enterprise at regular interval basis through comprehensively identifying associations among attack techniques, weakness, and vulnerabilities. However, existing repositories providing such associations are incomplete (i.e., missing associations), inducing the likelihood of undermining the risk of particular set of attack techniques. Moreover, such associations still rely on manual interpretation, which is slow compared to attack speed and ineffective for the increasing list of vulnerabilities and attack actions. Therefore, there is an urge to develop methodologies for automatically associating vulnerabilities to all relevant attack techniques. In this paper, we present a framework, named VWC-MAP, that can automatically identify all relevant attack techniques of a vulnerability via weakness based on their text descriptions, applying natural language process (NLP) techniques. To achieve that, we present a novel two-tiered classification approach, where the first tier classifies vulnerabilities to weakness, and the second tier classifies weakness to attack techniques. This research has improved the scalability of the current state-of-the-art tool to make vulnerability to weakness mapping significantly faster. Moreover, this paper presents two novel approaches for weakness to attack technique mapping applying Text-to-Text and link prediction techniques. Our experiment results cross-validated through cyber-security experts show that VWC-MAP can associate vulnerabilities to weakness types with 87% accuracy and to new attack patterns with 80% accuracy.

Das, Siddhartha Shankar↗

VWC-BERT: Scaling Vulnerability–Weakness–Exploit Mapping on Modern AI Accelerators

Defending cybersystems needs accurate mapping of software and hardware vulnerabilities to generalized descriptions of weaknesses, and weaknesses to exploits. These mappings enable cyber defenders to build plans for effective defense and assessment of potential risks to a cybersystem. With close to 170k vulnerabilities, manual mapping is not a feasible option. However, automated mapping is challenging due to limited training data, computational intractability, and limitations in computational natural language processing. Tools based on breakthroughs in Transformer-based language models have been demonstrated to classify vulnerabilities with high accuracy. We make three key contributions in this paper: (1) We present a new framework, \VWCBERT, that augments the Transformer-based hierarchical multi-class classification framework of Das et al. (\textsc{V2W-BERT}) with the ability to map weaknesses to exploits. (2) We implement \VWCBERT~ on modern AI accelerator platforms using two data parallel techniques for the pre-training phase and demonstrate nearly linear speedups across NVIDIA and Graphcore accelerator platforms. We observe nearly linear speedups for up to 16 V100 and 8 A100 GPUs, and about 3.4$\times$ speedup for A100 relative to V100 GPUs. We also observe excellent speedups on Graphcore, with $5.7\times$ speedup on 128 IPUs relative to 16 IPUs. Enabled by scaling, we also demonstrate higher accuracy using a larger language model, RoBERTa-Large. We show up to 87\% accuracy for strict and up to 98\% accuracy for relaxed classification. (3) We develop a novel parallel link manager for the link prediction phase and demonstrate up to 21$\times$ speedup with 16 V100 GPUs relative to one V100 GPU, and thus reducing the runtime from 2.5 hours to 10 minutes. We believe that generalizability and scalability of \VWCBERT~ will benefit both the theoretical development and practical deployment of novel cyberdefense solutions and vulnerability classification.

Das, Siddhartha Shankar↗

Cybersecurity-Tools/V2W-BERT

Software Vulnerabilities to Weakness Mapping. V2W-BERT optimizes the learnable parameters θ of Fθ in two steps. In the first step, the pre-trained BERT language model is further fine-tuned with CVE/CWE descriptions specific to cyber security. In the second step, the trained BERT model is employed in a Siamese network architecture to establish links between CVEs and CWEs. The architecture takes a specific CVE-CWE pair as input and predicts whether the CVE belongs to the CWE or not, with a confidence value. V2W-BERT includes a Mask Language Model (LM) based Reconstruction Decoder to ensure that the descriptions’ contexts are not changed too much during the training process.

Halappanavar,, Mahantesh↗

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↗

Combinatorial Algorithms in Scientific Computing

We provide the final report for this grant, detailing the publications, software produced, students trained who have joined the DOE workforce, and the impact our work has had on computational mathematics and related disciplines.

97 MATHEMATICS AND COMPUTING↗

Mapping Arbitrarily Sparse Two-body Interactions on One-dimensional Quantum Circuits

We consider an assignment problem arising in Fermionic-swap based mapping of the one-body and two-body interaction terms in simulating time evolution of a sparse second-quantized electronic structure Hamiltonian on a quantum computer. Relative efficiency of different swap networks depends on the relative costs of performing a swap layer and computing a Hamiltonian interaction term. Under the assumption that the interaction term cost dominates the computation, we develop an iterative algorithm that uses hypergraph optimal linear arrangement (HOLA) and partial distance-2 coloring to exploit arbitrary sparsity in the Hamiltonian for efficient computation using swap networks. Using a set of 122 problems from computational chemistry, we demonstrate performance improvements up to 100% relative to the state-of-the-art approaches for one-body terms and up to 86% utilization for two-body terms relative to a theoretical peak utilization. To the best of our knowledge, this is the first study to exploit arbitrary sparsity in orbital interactions for efficient computation on one-dimensional qubit connectivity layouts. The proposed algorithms form the basis for extension to map general k-body interactions that arise in other domains onto generalized qubit connectivity layouts.

quantum computing, Combinatorial Optimization, hyp↗

Object-Oriented Design for Sparse Direct Solvers

We discuss the object-oriented design of a software package for solving sparse, symmetric systems of equations (positive definite and indefinite) by direct methods. At the highest layers, we decouple data structure classes from algorithmic classes for flexibility. We describe the important structural and algorithmic classes in our design, and discuss the trade-offs we made for high performance. The kernels at the lower layers were optimized by hand. Our results show no performance loss from our object-oriented design, while providing flexibility, case of use, and extensibility over solvers using procedural design.

Dobrian, Florin↗

An Object-Oriented Collection of Minimum Degree Algorithms: Design, Implementation, and Experiences

The multiple minimum degree (MMD) algorithm and its variants have enjoyed 20+ years of research and progress in generating fill-reducing orderings for sparse, symmetric positive definite matrices. Although conceptually simple, efficient implementations of these algorithms are deceptively complex and highly specialized. In this case study, we present an object-oriented library that implements several recent minimum degree-like algorithms. We discuss how object-oriented design forces us to decompose these algorithms in a different manner than earlier codes and demonstrate how this impacts the flexibility and efficiency of our C++ implementation. We compare the performance of our code against other implementations in C or Fortran.

Kumfert, Gary↗

Two Improved Algorithms for Envelope and Wavefront Reduction

Two algorithms for reordering sparse, symmetric matrices or undirected graphs to reduce envelope and wavefront are considered. The first is a combinatorial algorithm introduced by Sloan and further developed by Duff, Reid, and Scott; we describe enhancements to the Sloan algorithm that improve its quality and reduce its run time. Our test problems fall into two classes with differing asymptotic behavior of their envelope parameters as a function of the weights in the Sloan algorithm. We describe an efficient 0(nlogn + m) time implementation of the Sloan algorithm, where n is the number of rows (vertices), and m is the number of nonzeros (edges). On a collection of test problems, the improved Sloan algorithm required, on the average, only twice the time required by the simpler Reverse Cuthill-Mckee algorithm while improving the mean square wavefront by a factor of three. The second algorithm is a hybrid that combines a spectral algorithm for envelope and wavefront reduction with a refinement step that uses a modified Sloan algorithm. The hybrid algorithm reduces the envelope size and mean square wavefront obtained from the Sloan algorithm at the cost of greater running times. We illustrate how these reductions translate into tangible benefits for frontal Cholesky factorization and incomplete factorization preconditioning.

Kumfert, Gary↗