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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 2023-09-06 Tianxiang Zhao , Dongsheng Luo , Xiang Zhang , Suhang Wang

Graph Neural Networks (GNNs) are widely used for node classification, yet their opaque decision-making limits trust and adoption. While local explanations offer insights into individual predictions, global explanation methods, those that…

Machine Learning · Computer Science 2025-10-30 Burouj Armgaan , Eshan Jain , Harsh Pandey , Mahesh Chandran , Sayan Ranu

Deep Graph Neural Networks (GNNs) are essential for capturing complex dependencies in graph-structured data. However, scaling GNNs to depth remains challenging, as stacking layers leads to representation collapse and diminishing sensitivity…

Machine Learning · Computer Science 2026-05-26 Rémi Bourgerie , Šarūnas Girdzijauskas , Viktoria Fodor

Even though Shapley value provides an effective explanation for a DNN model prediction, the computation relies on the enumeration of all possible input feature coalitions, which leads to the exponentially growing complexity. To address this…

Machine Learning · Computer Science 2023-03-07 Guanchu Wang , Yu-Neng Chuang , Mengnan Du , Fan Yang , Quan Zhou , Pushkar Tripathi , Xuanting Cai , Xia Hu

Graph Neural Networks (GNNs) are a predominant method for graph representation learning. However, beyond subgraph frequency estimation, their application to network motif significance-profile (SP) prediction remains under-explored, with no…

Machine Learning · Computer Science 2025-07-11 Pedro C. Vieira , Miguel E. P. Silva , Pedro Manuel Pinto Ribeiro

Quantum neural networks (QNNs) based on parametrized quantum circuits are promising candidates for machine learning applications, yet many architectures lack clear connections to classical models, potentially limiting their ability to…

Quantum Physics · Physics 2026-01-09 Sebastian Nagies , Emiliano Tolotti , Davide Pastorello , Enrico Blanzieri

Advances in machine learning have led to graph neural network-based methods for drug discovery, yielding promising results in molecular design, chemical synthesis planning, and molecular property prediction. However, current graph neural…

Quantitative Methods · Quantitative Biology 2021-07-13 Jiahua Rao , Shuangjia Zheng , Yuedong Yang

Sparse matrix computations are ubiquitous in scientific computing. With the recent interest in scientific machine learning, it is natural to ask how sparse matrix computations can leverage neural networks (NN). Unfortunately, multi-layer…

Numerical Analysis · Mathematics 2023-10-24 Nicholas S. Moore , Eric C. Cyr , Peter Ohm , Christopher M. Siefert , Raymond S. Tuminaro

Graph Neural Networks (GNNs) have achieved great success in Knowledge Graph Completion (KGC) by modelling how entities and relations interact in recent years. However, the explanation of the predicted facts has not caught the necessary…

Machine Learning · Computer Science 2024-10-21 Heng Chang , Jiangnan Ye , Alejo Lopez Avila , Jinhua Du , Jia Li

Graph Neural Networks (GNNs) are powerful tools for learning from graph-structured data, but their scalability is increasingly strained by the size of real-world graphs in domains like recommender systems, fraud detection, and molecular…

Machine Learning · Computer Science 2026-05-22 Mridul Gupta , Samyak Jain , Vansh Ramani , Hariprasad Kodamana , Sayan Ranu

Quadratic assignment problems (QAPs) arise in a wide variety of domains, ranging from operations research to graph theory to computer vision to neuroscience. In the age of big data, graph valued data is becoming more prominent, and with it,…

Graph neural networks (GNNs) are powerful tools for learning from graph data and are widely used in various applications such as social network recommendation, fraud detection, and graph search. The graphs in these applications are…

Machine Learning · Computer Science 2021-06-14 Jialin Dong , Da Zheng , Lin F. Yang , Geroge Karypis

\textit{Graph Neural Network} (GNN) is a promising approach for analyzing graph-structured data that tactfully captures their dependency information via node-level message passing. It has achieved state-of-the-art performances in many…

Machine Learning · Computer Science 2021-05-05 Feng Shi , Ahren Yiqiao Jin , Song-Chun Zhu

In the realm of collaborative filtering recommendation systems, Graph Neural Networks (GNNs) have demonstrated remarkable performance but face significant challenges in deployment on resource-constrained edge devices due to their high…

Information Retrieval · Computer Science 2025-08-25 Lin Li , Chunyang Li , Yu Yin , Xiaohui Tao , Jianwei Zhang

Control Flow Graphs (CFGs) are critical for analyzing program execution and characterizing malware behavior. With the growing adoption of Graph Neural Networks (GNNs), CFG-based representations have proven highly effective for malware…

Cryptography and Security · Computer Science 2025-08-22 Hossein Shokouhinejad , Griffin Higgins , Roozbeh Razavi-Far , Hesamodin Mohammadian , Ali A. Ghorbani

Vision Graph Neural Networks (ViGs) represent an image as a graph of patch tokens, enabling adaptive, feature-driven neighborhoods. Unlike CNNs with fixed grid biases or Vision Transformers with global token interactions, ViGs rely on…

Computer Vision and Pattern Recognition · Computer Science 2026-04-24 Anvitha Ramachandran , Dhruv Parikh , Viktor Prasanna

Graph neural networks (GNNs) have been widely applied in safety-critical applications, such as financial and medical networks, in which compromised predictions may cause catastrophic consequences. While existing research on GNN robustness…

Machine Learning · Computer Science 2025-07-28 Wencheng Zou , Nan Wu

Graph Neural Networks (GNNs) have gained considerable traction for their capability to effectively process topological data, yet their interpretability remains a critical concern. Current interpretation methods are dominated by post-hoc…

Machine Learning · Computer Science 2024-02-08 Jiahua Rao , Jiancong Xie , Hanjing Lin , Shuangjia Zheng , Zhen Wang , Yuedong Yang

The remarkable success of deep neural networks (DNNs) in various applications is accompanied by a significant increase in network parameters and arithmetic operations. Such increases in memory and computational demands make deep learning…

Machine Learning · Computer Science 2024-06-07 Daniel Becking , Maximilian Dreyer , Wojciech Samek , Karsten Müller , Sebastian Lapuschkin

As post hoc explanations are increasingly used to understand the behavior of graph neural networks (GNNs), it becomes crucial to evaluate the quality and reliability of GNN explanations. However, assessing the quality of GNN explanations is…

Machine Learning · Computer Science 2023-01-18 Chirag Agarwal , Owen Queen , Himabindu Lakkaraju , Marinka Zitnik