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Graph structured data has wide applicability in various domains such as physics, chemistry, biology, computer vision, and social networks, to name a few. Recently, graph neural networks (GNN) were shown to be successful in effectively…

Machine Learning · Computer Science 2020-09-29 Qiang Huang , Makoto Yamada , Yuan Tian , Dinesh Singh , Dawei Yin , Yi Chang

Graph Neural Networks (GNNs) have shown remarkable success in molecular tasks, yet their interpretability remains challenging. Traditional model-level explanation methods like XGNN and GNNInterpreter often fail to identify valid…

Machine Learning · Computer Science 2025-04-25 Zhaoning Yu , Hongyang Gao

The lack of transparency of Deep Neural Networks continues to be a limitation that severely undermines their reliability and usage in high-stakes applications. Promising approaches to overcome such limitations are Prototype-Based…

Machine Learning · Computer Science 2025-07-21 Jon Vadillo , Roberto Santana , Jose A. Lozano , Marta Kwiatkowska

Explainable Artificial Intelligence (xAI) has the potential to enhance the transparency and trust of AI-based systems. Although accurate predictions can be made using Deep Neural Networks (DNNs), the process used to arrive at such…

Computer Vision and Pattern Recognition · Computer Science 2024-08-09 Bhushan Atote , Victor Sanchez

With the rapid deployment of graph neural networks (GNNs) based techniques into a wide range of applications such as link prediction, node classification, and graph classification the explainability of GNNs has become an indispensable…

Machine Learning · Computer Science 2023-01-03 Yiqiao Li , Jianlong Zhou , Boyuan Zheng , Fang Chen

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the…

Machine Learning · Computer Science 2021-06-02 Hao Yuan , Haiyang Yu , Jie Wang , Kang Li , Shuiwang Ji

Graph Neural Networks (GNNs) have achieved promising performance in a variety of graph-focused tasks. Despite their success, however, existing GNNs suffer from two significant limitations: a lack of interpretability in their results due to…

Machine Learning · Statistics 2024-11-19 Wenzhuo Zhou , Annie Qu , Keiland W. Cooper , Norbert Fortin , Babak Shahbaba

Graph Neural Networks operate through bottom-up message-passing, fundamentally differing from human visual perception, which intuitively captures global structures first. We investigate the underappreciated potential of vision models for…

Computer Vision and Pattern Recognition · Computer Science 2025-10-30 Xinjian Zhao , Wei Pang , Zhongkai Xue , Xiangru Jian , Lei Zhang , Yaoyao Xu , Xiaozhuang Song , Shu Wu , Tianshu Yu

Deep learning methods are achieving ever-increasing performance on many artificial intelligence tasks. A major limitation of deep models is that they are not amenable to interpretability. This limitation can be circumvented by developing…

Machine Learning · Computer Science 2022-07-05 Hao Yuan , Haiyang Yu , Shurui Gui , Shuiwang Ji

As Graph Neural Networks (GNNs) are widely adopted in digital pathology, there is increasing attention to developing explanation models (explainers) of GNNs for improved transparency in clinical decisions. Existing explainers discover an…

Machine Learning · Computer Science 2021-12-21 Junchi Yu , Tingyang Xu , Ran He

In this work, we provide a new formulation for Graph Convolutional Neural Networks (GCNNs) for link prediction on graph data that addresses common challenges for biomedical knowledge graphs (KGs). We introduce a regularized attention…

Machine Learning · Computer Science 2018-12-04 Daniel Neil , Joss Briody , Alix Lacoste , Aaron Sim , Paidi Creed , Amir Saffari

Graph Neural Networks (GNNs) have achieved remarkable performance in a wide range of graph-related learning tasks. However, explaining their predictions remains a challenging problem, especially due to the mismatch between the graphs used…

Machine Learning · Computer Science 2025-08-05 Zhuomin Chen , Jingchao Ni , Hojat Allah Salehi , Xu Zheng , Dongsheng Luo

In real-world recommendation scenarios, users typically engage with platforms through multiple types of behavioral interactions. Multi-behavior recommendation algorithms aim to leverage various auxiliary user behaviors to enhance prediction…

Information Retrieval · Computer Science 2025-07-22 Hengyu Zhang , Chunxu Shen , Xiangguo Sun , Jie Tan , Yanchao Tan , Yu Rong , Hong Cheng , Lingling Yi

Pre-training GNNs to extract transferable knowledge and apply it to downstream tasks has become the de facto standard of graph representation learning. Recent works focused on designing self-supervised pre-training tasks to extract useful…

Machine Learning · Computer Science 2024-04-24 Zhe Zhao , Pengkun Wang , Xu Wang , Haibin Wen , Xiaolong Xie , Zhengyang Zhou , Qingfu Zhang , Yang Wang

Graph Neural Networks (GNNs) have become a standard approach for learning from graph-structured data. However, their reliance on parametric classifiers (most often linear softmax layers) limits interpretability and sometimes hinders…

Machine Learning · Computer Science 2026-02-03 Zeljko Bolevic , Milos Brajovic , Isidora Stankovic , Ljubisa Stankovic

Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applications. To address this issue, we propose a new…

Machine Learning · Computer Science 2025-08-26 Lingkai Kong , Haotian Sun , Yuchen Zhuang , Haorui Wang , Wenhao Mu , Chao Zhang

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for…

Machine Learning · Computer Science 2024-06-13 Yongqiang Chen , Yatao Bian , Bo Han , James Cheng

Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…

Machine Learning · Statistics 2022-11-22 Chen Xu , Xiuyuan Cheng , Yao Xie

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

Many machine learning algorithms for tabular data produce black-box models, which prevent users from understanding the rationale behind the model predictions. In their unconstrained form, graph neural networks fall into this category, and…

Machine Learning · Computer Science 2024-08-15 Amr Alkhatib , Henrik Boström
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