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Graph Neural Networks (GNNs) often struggle with heterophilic data, where connected nodes may have dissimilar labels, as they typically assume homophily and rely on local message passing. To address this, we propose creating alternative…

Machine Learning · Computer Science 2025-06-11 Victor M. Tenorio , Madeline Navarro , Samuel Rey , Santiago Segarra , Antonio G. Marques

Finding vertex-to-vertex correspondences in real-world graphs is a challenging task with applications in a wide variety of domains. Structural matching based on graphs connectivities has attracted considerable attention, while the…

Data Structures and Algorithms · Computer Science 2024-10-01 Raphaël Candelier

Existing methods for evaluating graph generative models primarily rely on Maximum Mean Discrepancy (MMD) metrics based on graph descriptors. While these metrics can rank generative models, they do not provide an absolute measure of…

Machine Learning · Computer Science 2026-03-18 Markus Krimmel , Philip Hartout , Karsten Borgwardt , Dexiong Chen

Recent advancements in graph representation learning have shifted attention towards dynamic graphs, which exhibit evolving topologies and features over time. The increased use of such graphs creates a paramount need for generative models…

Machine Learning · Computer Science 2024-12-23 Ryien Hosseini , Filippo Simini , Venkatram Vishwanath , Henry Hoffmann

In reliable decision-making systems based on machine learning, models have to be robust to distributional shifts or provide the uncertainty of their predictions. In node-level problems of graph learning, distributional shifts can be…

Machine Learning · Computer Science 2023-11-02 Gleb Bazhenov , Denis Kuznedelev , Andrey Malinin , Artem Babenko , Liudmila Prokhorenkova

A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…

Machine Learning · Computer Science 2019-06-28 KiJung Yoon , Renjie Liao , Yuwen Xiong , Lisa Zhang , Ethan Fetaya , Raquel Urtasun , Richard Zemel , Xaq Pitkow

Integrated Gradients (IG) is a common explainability technique to address the black-box problem of neural networks. Integrated gradients assumes continuous data. Graphs are discrete structures making IG ill-suited to graphs. In this work,…

Machine Learning · Computer Science 2025-09-10 Lachlan Simpson , Kyle Millar , Adriel Cheng , Cheng-Chew Lim , Hong Gunn Chew

Most Graph Neural Networks (GNNs) cannot distinguish some graphs or indeed some pairs of nodes within a graph. This makes it impossible to solve certain classification tasks. However, adding additional node features to these models can…

Machine Learning · Computer Science 2022-09-20 Beni Egressy , Roger Wattenhofer

Graphs Neural Networks (GNNs) demonstrate high-performance on the link prediction (LP) task. However, these models often rely on all dataset samples being drawn from the same distribution. In addition, graph generative models (GGMs) show a…

Machine Learning · Computer Science 2025-07-17 Jay Revolinsky , Harry Shomer , Jiliang Tang

Graph generative model evaluation necessitates understanding differences between graphs on the distributional level. This entails being able to harness salient attributes of graphs in an efficient manner. Curvature constitutes one such…

Machine Learning · Computer Science 2023-10-27 Joshua Southern , Jeremy Wayland , Michael Bronstein , Bastian Rieck

Graph convolutional networks (GCNs) are a widely used method for graph representation learning. To elucidate the capabilities and limitations of GCNs, we investigate their power, as a function of their number of layers, to distinguish…

Machine Learning · Statistics 2020-05-14 Abram Magner , Mayank Baranwal , Alfred O. Hero

We automatically verify the crucial steps in the original proof of correctness of an algorithm which, given a geometric graph satisfying certain additional properties removes edges in a systematic way for producing a connected graph in…

Logic in Computer Science · Computer Science 2023-11-30 Lucas Böltz , Viorica Sofronie-Stokkermans , Hannes Frey

Although data that can be naturally represented as graphs is widespread in real-world applications across diverse industries, popular graph ML benchmarks for node property prediction only cover a surprisingly narrow set of data domains, and…

Machine Learning · Computer Science 2026-05-05 Gleb Bazhenov , Oleg Platonov , Liudmila Prokhorenkova

Graph Neural Networks (GNNs) have achieved unprecedented success in identifying categorical labels of graphs. However, most existing graph classification problems with GNNs follow the protocol of balanced data splitting, which misaligns…

Machine Learning · Computer Science 2022-09-29 Yu Wang , Yuying Zhao , Neil Shah , Tyler Derr

Graph generative models become increasingly effective for data distribution approximation and data augmentation. While they have aroused public concerns about their malicious misuses or misinformation broadcasts, just as what Deepfake…

Cryptography and Security · Computer Science 2023-06-14 Yihan Ma , Zhikun Zhang , Ning Yu , Xinlei He , Michael Backes , Yun Shen , Yang Zhang

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and…

Machine Learning · Computer Science 2023-06-06 Jaykumar Kakkad , Jaspal Jannu , Kartik Sharma , Charu Aggarwal , Sourav Medya

Graph Neural Networks (GNNs) are gaining extensive attention for their application in graph data. However, the black-box nature of GNNs prevents users from understanding and trusting the models, thus hampering their applicability. Whereas…

Machine Learning · Computer Science 2023-05-23 Qizhang Feng , Ninghao Liu , Fan Yang , Ruixiang Tang , Mengnan Du , Xia Hu

Functional Gaussian graphical models (GGM) used for analyzing multivariate functional data customarily estimate an unknown graphical model representing the conditional relationships between the functional variables. However, in many…

Methodology · Statistics 2024-10-03 Debangan Dey , Sudipto Banerjee , Martin Lindquist , Abhirup Datta

Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over recent years. Instance-level GNN explanation aims to discover critical input elements, like nodes or edges, that the target GNN…

Machine Learning · Computer Science 2022-12-20 Tianxiang Zhao , Dongsheng Luo , Xiang Zhang , Suhang Wang

Graphical models capture relations between entities in a wide range of applications including social networks, biology, and natural language processing, among others. Graph neural networks (GNN) are neural models that operate over graphs,…

Machine Learning · Computer Science 2024-02-08 Xu Zheng , Farhad Shirani , Tianchun Wang , Shouwei Gao , Wenqian Dong , Wei Cheng , Dongsheng Luo
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