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Accurate quantification of both aleatoric and epistemic uncertainties is essential when deploying Graph Neural Networks (GNNs) in high-stakes applications such as drug discovery and financial fraud detection, where reliable predictions are…

Machine Learning · Computer Science 2025-03-12 Linlin Yu , Kangshuo Li , Pritom Kumar Saha , Yifei Lou , Feng Chen

Graph learning has been crucial to many real-world tasks, but they are often studied with a closed-world assumption, with all possible labels of data known a priori. To enable effective graph learning in an open and noisy environment, it is…

Machine Learning · Computer Science 2025-08-04 Weijie Guan , Haohui Wang , Jian Kang , Lihui Liu , Dawei Zhou

Massive deployment of Graph Neural Networks (GNNs) in high-stake applications generates a strong demand for explanations that are robust to noise and align well with human intuition. Most existing methods generate explanations by…

Machine Learning · Computer Science 2022-07-14 Mohit Bajaj , Lingyang Chu , Zi Yu Xue , Jian Pei , Lanjun Wang , Peter Cho-Ho Lam , Yong Zhang

Despite the increasing relevance of explainable AI, assessing the quality of explanations remains a challenging issue. Due to the high costs associated with human-subject experiments, various proxy metrics are often used to approximately…

Machine Learning · Computer Science 2024-02-20 Jonas Teufel , Luca Torresi , Pascal Friederich

Graph neural networks (GNNs) have proven to be an effective tool for enhancing the performance of recommender systems. However, these systems often suffer from popularity bias, leading to an unfair advantage for frequently interacted items,…

Information Retrieval · Computer Science 2026-04-29 Nemat Gholinejad , Mostafa Haghir Chehreghani

While Graph Neural Networks (GNNs) have achieved remarkable results in a variety of applications, recent studies exposed important shortcomings in their ability to capture the structure of the underlying graph. It has been shown that the…

Machine Learning · Computer Science 2023-09-26 Giorgos Bouritsas , Fabrizio Frasca , Stefanos Zafeiriou , Michael M. Bronstein

This paper presents a new causal network learning algorithm (FSNN, Feedback System Neural Network) based on the construction and analysis of a non-linear system of Ordinary Differential Equations (ODEs). The constructed system provides…

Machine Learning · Computer Science 2020-05-29 William Schoenberg

Graph Neural Networks (GNNs) are powerful tools for learning on structured data, yet the relationship between their expressivity and predictive performance remains unclear. We introduce a family of premetrics that capture different degrees…

Machine Learning · Computer Science 2025-05-19 Sohir Maskey , Raffaele Paolino , Fabian Jogl , Gitta Kutyniok , Johannes F. Lutzeyer

Graph Neural Networks deliver strong classification results but often suffer from poor calibration performance, leading to overconfidence or underconfidence. This is particularly problematic in high stakes applications where accurate…

Machine Learning · Computer Science 2025-03-03 Dingyi Zhuang , Chonghe Jiang , Yunhan Zheng , Shenhao Wang , Jinhua Zhao

Graph neural networks (GNNs) have demonstrated success in modeling relational data, especially for data that exhibits homophily: when a connection between nodes tends to imply that they belong to the same class. However, while this…

Machine Learning · Computer Science 2023-06-23 Andreea Deac , Jian Tang

Graph neural networks (GNNs) have emerged as a powerful model to capture critical graph patterns. Instead of treating them as black boxes in an end-to-end fashion, attempts are arising to explain the model behavior. Existing works mainly…

Machine Learning · Computer Science 2024-02-22 Yi Nian , Yurui Chang , Wei Jin , Lu Lin

With the increasing use of Graph Neural Networks (GNNs) in critical real-world applications, several post hoc explanation methods have been proposed to understand their predictions. However, there has been no work in generating explanations…

Machine Learning · Computer Science 2022-12-02 Valentina Giunchiglia , Chirag Varun Shukla , Guadalupe Gonzalez , Chirag Agarwal

Current graph neural networks (GNNs) that tackle node classification on graphs tend to only focus on nodewise scores and are solely evaluated by nodewise metrics. This limits uncertainty estimation on graphs since nodewise marginals do not…

Machine Learning · Computer Science 2022-10-28 Hans Hao-Hsun Hsu , Yuesong Shen , Daniel Cremers

Graph Neural Networks (GNNs) demonstrate their significance by effectively modeling complex interrelationships within graph-structured data. To enhance the credibility and robustness of GNNs, it becomes exceptionally crucial to bolster…

Machine Learning · Computer Science 2023-12-18 Hang Gao , Chengyu Yao , Jiangmeng Li , Lingyu Si , Yifan Jin , Fengge Wu , Changwen Zheng , Huaping Liu

Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over the years. Existing literature mainly focus on selecting a subgraph, through combinatorial optimization, to provide faithful…

Machine Learning · Computer Science 2023-03-07 Wenqian Li , Yinchuan Li , Zhigang Li , Jianye Hao , Yan Pang

Developing open-set classification methods capable of classifying in-distribution (ID) data while detecting out-of-distribution (OOD) samples is essential for deploying graph neural networks (GNNs) in open-world scenarios. Existing methods…

Machine Learning · Computer Science 2025-12-23 Xueqi Ma , Xingjun Ma , Sarah Monazam Erfani , Danilo Mandic , James Bailey

Neural networks are increasingly finding their way into the realm of graphs and modeling relationships between features. Concurrently graph neural network explanation approaches are being invented to uncover relationships between the nodes…

Machine Learning · Computer Science 2024-01-02 Razieh Rezaei , Alireza Dizaji , Ashkan Khakzar , Anees Kazi , Nassir Navab , Daniel Rueckert

Out-of-distribution (OOD) generalization on graphs aims at dealing with scenarios where the test graph distribution differs from the training graph distributions. Compared to i.i.d. data like images, the OOD generalization problem on…

Machine Learning · Computer Science 2025-02-13 Song Wang , Zhen Tan , Yaochen Zhu , Chuxu Zhang , Jundong Li

\noindent Out-of-distribution (OOD) detection is essential for the safe deployment of machine learning models. Extensive work has focused on devising various scoring functions for detecting OOD samples, while only a few studies focus on…

Computer Vision and Pattern Recognition · Computer Science 2026-02-25 Yifan Ding , Xixi Liu , Jonas Unger , Gabriel Eilertsen

Graph Neural Networks (GNNs) perform well in community detection and molecule classification. Counterfactual Explanations (CE) provide counter-examples to overcome the transparency limitations of black-box models. Due to the growing…

Machine Learning · Computer Science 2024-06-12 Mario Alfonso Prado-Romero , Bardh Prenkaj , Giovanni Stilo , Fosca Giannotti