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We introduce Attention Graphs, a new tool for mechanistic interpretability of Graph Neural Networks (GNNs) and Graph Transformers based on the mathematical equivalence between message passing in GNNs and the self-attention mechanism in…

Machine Learning · Computer Science 2025-02-26 Batu El , Deepro Choudhury , Pietro Liò , Chaitanya K. Joshi

Graph neural networks (GNNs) have emerged as a series of competent graph learning methods for diverse real-world scenarios, ranging from daily applications like recommendation systems and question answering to cutting-edge technologies such…

Machine Learning · Computer Science 2024-02-22 He Zhang , Bang Wu , Xingliang Yuan , Shirui Pan , Hanghang Tong , Jian Pei

Graph Neural Networks (GNNs) have become increasingly important due to their representational power and state-of-the-art predictive performance on many fundamental learning tasks. Despite this success, GNNs suffer from fairness issues that…

Machine Learning · Computer Science 2023-07-11 April Chen , Ryan A. Rossi , Namyong Park , Puja Trivedi , Yu Wang , Tong Yu , Sungchul Kim , Franck Dernoncourt , Nesreen K. Ahmed

Graph Neural Networks (GNNs) excel in graph-based learning tasks, but their complex, non-linear operations often render them as opaque "black boxes". This opacity hinders user trust, complicates debugging, bias detection, and adoption in…

Artificial Intelligence · Computer Science 2025-11-18 TC Singh , Sougata Mukherjea

Intrinsic interpretability of graph neural networks (GNNs) is to find a small subset of the input graph's features -- rationale -- which guides the model prediction. Unfortunately, the leading rationalization models often rely on data…

Machine Learning · Computer Science 2022-02-01 Ying-Xin Wu , Xiang Wang , An Zhang , Xiangnan He , Tat-Seng Chua

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming…

Machine Learning · Computer Science 2019-02-26 Keyulu Xu , Weihua Hu , Jure Leskovec , Stefanie Jegelka

Graph Neural Networks (GNNs) have gained popularity in numerous domains, yet they are vulnerable to backdoor attacks that can compromise their performance and ethical application. The detection of these attacks is crucial for maintaining…

Machine Learning · Computer Science 2026-05-12 Jane Downer , Ren Wang , Binghui Wang

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

It has been observed that message-passing graph neural networks (GNN) sometimes struggle to maintain a healthy balance between the efficient/scalable modeling of long-range dependencies across nodes while avoiding unintended consequences…

Machine Learning · Computer Science 2025-05-21 Yongyi Yang , Tang Liu , Yangkun Wang , Zengfeng Huang , David Wipf

A wide range of models have been proposed for Graph Generative Models, necessitating effective methods to evaluate their quality. So far, most techniques use either traditional metrics based on subgraph counting, or the representations of…

Machine Learning · Statistics 2022-06-14 Hamed Shirzad , Kaveh Hassani , Danica J. Sutherland

Graph Convolutional Networks (GCNs) are a popular method from graph representation learning that have proved effective for tasks like node classification tasks. Although typical GCN models focus on classifying nodes within a static graph,…

Machine Learning · Computer Science 2021-10-13 Yucai Fan , Yuhang Yao , Carlee Joe-Wong

The widespread deployment of Graph Neural Networks (GNNs) sparks significant interest in their explainability, which plays a vital role in model auditing and ensuring trustworthy graph learning. The objective of GNN explainability is to…

Machine Learning · Computer Science 2023-10-31 Jialin Chen , Shirley Wu , Abhijit Gupta , Rex Ying

Machine learning models that operate on graph-structured data, such as molecular graphs or social networks, often make accurate predictions but offer little insight into why certain predictions are made. Counterfactual explanations address…

Machine Learning · Computer Science 2025-11-21 David Bechtoldt , Sidney Bender

Aside from graph neural networks (GNNs) attracting significant attention as a powerful framework revolutionizing graph representation learning, there has been an increasing demand for explaining GNN models. Although various explanation…

Machine Learning · Computer Science 2024-03-21 Yong-Min Shin , Sun-Woo Kim , Won-Yong Shin

Deep learning models suffer from opaqueness. For Convolutional Neural Networks (CNNs), current research strategies for explaining models focus on the target classes within the associated training dataset. As a result, the understanding of…

Computer Vision and Pattern Recognition · Computer Science 2021-02-23 Xuehao Liu , Sarah Jane Delany , Susan McKeever

We introduce B-cos GNNs, an inherently explainable class of graph neural networks whose predictions decompose exactly into per-node, per-feature contributions via a single input-dependent linear map. B-cos GNNs use linear (sum-based)…

Machine Learning · Computer Science 2026-05-28 Joschka Groß , Mohammad Shaique Solanki , Verena Wolf

Graph Neural Networks (GNNs) are widely used to compute representations of node pairs for downstream tasks such as link prediction. Yet, theoretical understanding of their expressive power has focused almost entirely on graph-level…

Machine Learning · Computer Science 2025-07-01 Veronica Lachi , Francesco Ferrini , Antonio Longa , Bruno Lepri , Andrea Passerini , Manfred Jaeger

In recent years, Graph Neural Networks (GNNs) have become successful in molecular property prediction tasks such as toxicity analysis. However, due to the black-box nature of GNNs, their outputs can be concerning in high-stakes…

Machine Learning · Computer Science 2024-10-22 Yinhan He , Zaiyi Zheng , Patrick Soga , Yaozhen Zhu , yushun Dong , Jundong Li

Graph neural networks (GNNs) are powerful graph-based machine-learning models that are popular in various domains, e.g., social media, transportation, and drug discovery. However, owing to complex data representations, GNNs do not easily…

Machine Learning · Computer Science 2024-05-14 Pantea Habibi , Peyman Baghershahi , Sourav Medya , Debaleena Chattopadhyay

Graph neural networks (GNNs) have attracted much attention because of their excellent performance on tasks such as node classification. However, there is inadequate understanding on how and why GNNs work, especially for node representation…

Machine Learning · Computer Science 2020-06-09 Guoji Fu , Yifan Hou , Jian Zhang , Kaili Ma , Barakeel Fanseu Kamhoua , James Cheng