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Graphs are ubiquitous in nature and can therefore serve as models for many practical but also theoretical problems. For this purpose, they can be defined as many different types which suitably reflect the individual contexts of the…

Machine Learning · Computer Science 2023-04-27 Josephine M. Thomas , Alice Moallemy-Oureh , Silvia Beddar-Wiesing , Clara Holzhüter

Graph classification is an important area in both modern research and industry. Multiple applications, especially in chemistry and novel drug discovery, encourage rapid development of machine learning models in this area. To keep up with…

Machine Learning · Computer Science 2022-11-08 Jakub Adamczyk

Graph Neural Networks (GNNs) are effective for node classification in graph-structured data, but they lack explainability, especially at the global level. Current research mainly utilizes subgraphs of the input as local explanations or…

Artificial Intelligence · Computer Science 2024-05-22 Dominik Köhler , Stefan Heindorf

Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse…

Machine Learning · Computer Science 2024-06-24 Max Wasserman , Gonzalo Mateos

Graph Neural Networks (GNNs) have emerged as powerful tools for learning over structured data, including text-attributed graphs (TAGs), which are common in domains such as citation networks, social platforms, and knowledge graphs. GNNs are…

Machine Learning · Computer Science 2026-04-23 Peyman Baghershahi , Gregoire Fournier , Pranav Nyati , Sourav Medya

Graph convolutional networks (GCNs) have been attracting widespread attentions due to their encouraging performance and powerful generalizations. However, few work provide a general view to interpret various GCNs and guide GCNs' designs. In…

Machine Learning · Computer Science 2023-07-04 Shiping Wang , Zhihao Wu , Yuhong Chen , Yong Chen

Graph Neural Networks (GNNs) are powerful machine learning prediction models on graph-structured data. However, GNNs lack rigorous uncertainty estimates, limiting their reliable deployment in settings where the cost of errors is…

Machine Learning · Computer Science 2023-11-01 Kexin Huang , Ying Jin , Emmanuel Candès , Jure Leskovec

Graph neural network (GNN) is a promising approach to learning and predicting physical phenomena described in boundary value problems, such as partial differential equations (PDEs) with boundary conditions. However, existing models…

Machine Learning · Computer Science 2023-03-24 Masanobu Horie , Naoto Mitsume

Graphs can model complex relationships between objects, enabling a myriad of Web applications such as online page/article classification and social recommendation. While graph neural networks(GNNs) have emerged as a powerful tool for graph…

Machine Learning · Computer Science 2023-02-28 Zemin Liu , Xingtong Yu , Yuan Fang , Xinming Zhang

Signed Graph Neural Networks (SGNNs) have been shown to be effective in analyzing complex patterns in real-world situations where positive and negative links coexist. However, SGNN models suffer from poor explainability, which limit their…

Machine Learning · Computer Science 2024-12-13 Lu Li , Jiale Liu , Xingyu Ji , Maojun Wang , Zeyu Zhang

Graphs are a powerful data structure to represent relational data and are widely used to describe complex real-world data structures. Probabilistic Graphical Models (PGMs) have been well-developed in the past years to mathematically model…

Artificial Intelligence · Computer Science 2023-01-31 Chenqing Hua , Sitao Luan , Qian Zhang , Jie Fu

Learning to optimize is a rapidly growing area that aims to solve optimization problems or improve existing optimization algorithms using machine learning (ML). In particular, the graph neural network (GNN) is considered a suitable ML model…

Machine Learning · Computer Science 2023-05-29 Ziang Chen , Jialin Liu , Xinshang Wang , Jianfeng Lu , Wotao Yin

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Machine Learning · Computer Science 2024-07-17 Zhenhua Huang , Kunhao Li , Shaojie Wang , Zhaohong Jia , Wentao Zhu , Sharad Mehrotra

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Machine Learning · Computer Science 2021-10-07 Jie Zhou , Ganqu Cui , Shengding Hu , Zhengyan Zhang , Cheng Yang , Zhiyuan Liu , Lifeng Wang , Changcheng Li , Maosong Sun

We formulate an XAI-based model improvement approach for Graph Neural Networks (GNNs) for node classification, called Explanation Enhanced Graph Learning (EEGL). The goal is to improve predictive performance of GNN using explanations. EEGL…

Machine Learning · Computer Science 2024-03-13 Harish G. Naik , Jan Polster , Raj Shekhar , Tamás Horváth , György Turán

Similarity search is a fundamental task for exploiting information in various applications dealing with graph data, such as citation networks or knowledge graphs. While this task has been intensively approached from heuristics to graph…

Machine Learning · Computer Science 2026-05-12 Daniel Daza , Cuong Xuan Chu , Trung-Kien Tran , Daria Stepanova , Michael Cochez , Paul Groth

Similarly to other connectionist models, Graph Neural Networks (GNNs) lack transparency in their decision-making. A number of sub-symbolic approaches have been developed to provide insights into the GNN decision making process. These are…

Artificial Intelligence · Computer Science 2021-12-06 Anna Himmelhuber , Stephan Grimm , Sonja Zillner , Mitchell Joblin , Martin Ringsquandl , Thomas Runkler

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

Graph Neural Networks (GNNs) have emerged as a powerful tool to capture intricate network patterns, achieving success across different domains. However, existing GNNs require careful domain-specific architecture designs and training from…

Machine Learning · Computer Science 2025-05-30 Jingzhe Liu , Haitao Mao , Zhikai Chen , Bingheng Li , Wenqi Fan , Mingxuan Ju , Tong Zhao , Neil Shah , Jiliang Tang

Graph Neural Networks (graph NNs) are a promising deep learning approach for analyzing graph-structured data. However, it is known that they do not improve (or sometimes worsen) their predictive performance as we pile up many layers and add…

Machine Learning · Computer Science 2021-01-07 Kenta Oono , Taiji Suzuki