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Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in…

Machine Learning · Computer Science 2022-11-03 Ruoxi Sun , Hanjun Dai , Adams Wei Yu

Existing rule-based explanations for Graph Neural Networks (GNNs) provide global interpretability but often optimize and assess fidelity in an intermediate, uninterpretable concept space, overlooking grounding quality for end users in the…

Machine Learning · Computer Science 2026-03-18 Chuqin Geng , Ziyu Zhao , Zhaoyue Wang , Haolin Ye , Yuhe Jiang , Xujie Si

Graph-based Neural Networks (GNNs) are recent models created for learning representations of nodes (and graphs), which have achieved promising results when detecting patterns that occur in large-scale data relating different entities. Among…

Machine Learning · Computer Science 2021-08-20 Ronald D. R. Pereira , Fabrício Murai

Graph Neural Networks (GNNs) have established themselves as a key component in addressing diverse graph-based tasks. Despite their notable successes, GNNs remain susceptible to input perturbations in the form of adversarial attacks. This…

Machine Learning · Computer Science 2024-09-13 Moshe Eliasof , Davide Murari , Ferdia Sherry , Carola-Bibiane Schönlieb

Graph embedding aims to transfer a graph into vectors to facilitate subsequent graph analytics tasks like link prediction and graph clustering. Most approaches on graph embedding focus on preserving the graph structure or minimizing the…

Machine Learning · Computer Science 2020-03-04 Shirui Pan , Ruiqi Hu , Sai-fu Fung , Guodong Long , Jing Jiang , Chengqi Zhang

Graph neural networks (GNNs) are a class of effective deep learning models for node classification tasks; yet their predictive capability may be severely compromised under adversarially designed unnoticeable perturbations to the graph…

Machine Learning · Computer Science 2023-01-05 Xiao Zang , Jie Chen , Bo Yuan

Despite the success of graph neural networks (GNNs) in various domains, they exhibit susceptibility to adversarial attacks. Understanding these vulnerabilities is crucial for developing robust and secure applications. In this paper, we…

Cryptography and Security · Computer Science 2024-01-01 Dibaloke Chanda , Saba Heidari Gheshlaghi , Nasim Yahya Soltani

Graph pre-training strategies have been attracting a surge of attention in the graph mining community, due to their flexibility in parameterizing graph neural networks (GNNs) without any label information. The key idea lies in encoding…

Machine Learning · Computer Science 2022-08-23 Dawei Zhou , Lecheng Zheng , Dongqi Fu , Jiawei Han , Jingrui He

Graph deep learning models, such as graph convolutional networks (GCN) achieve remarkable performance for tasks on graph data. Similar to other types of deep models, graph deep learning models often suffer from adversarial attacks. However,…

Machine Learning · Computer Science 2019-05-23 Huijun Wu , Chen Wang , Yuriy Tyshetskiy , Andrew Docherty , Kai Lu , Liming Zhu

Today we have a good theoretical understanding of the representational power of Graph Neural Networks (GNNs). For example, their limitations have been characterized in relation to a hierarchy of Weisfeiler-Lehman (WL) isomorphism tests.…

Machine Learning · Computer Science 2023-03-08 Mohammad Sadegh Akhondzadeh , Vijay Lingam , Aleksandar Bojchevski

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

Machine Learning · Computer Science 2023-12-08 Abishek Sriramulu , Nicolas Fourrier , Christoph Bergmeir

Transfer learning has emerged as a powerful methodology for adapting pre-trained deep neural networks on image recognition tasks to new domains. This process consists of taking a neural network pre-trained on a large feature-rich source…

Machine Learning · Computer Science 2021-04-27 Francisco Utrera , Evan Kravitz , N. Benjamin Erichson , Rajiv Khanna , Michael W. Mahoney

Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph…

Machine Learning · Computer Science 2021-07-21 Xueting Han , Zhenhuan Huang , Bang An , Jing Bai

Graph Neural Networks (GNNs) have become a cornerstone in graph-based data analysis, with applications in diverse domains such as bioinformatics, social networks, and recommendation systems. However, the interplay between model…

Machine Learning · Computer Science 2025-05-06 Kirill Lukyanov , Georgii Sazonov , Serafim Boyarsky , Ilya Makarov

Contrastive learning (CL) has emerged as a powerful framework for learning representations of images and text in a self-supervised manner while enhancing model robustness against adversarial attacks. More recently, researchers have extended…

Machine Learning · Computer Science 2023-12-04 Filippo Guerranti , Zinuo Yi , Anna Starovoit , Rafiq Kamel , Simon Geisler , Stephan Günnemann

End-to-end training of graph neural networks (GNN) on large graphs presents several memory and computational challenges, and limits the application to shallow architectures as depth exponentially increases the memory and space complexities.…

Machine Learning · Computer Science 2023-09-06 Oscar Pina , Verónica Vilaplana

Graph neural networks (GNNs) have been extensively developed for graph representation learning in various application domains. However, similar to all other neural networks models, GNNs suffer from the black-box problem as people cannot…

Machine Learning · Computer Science 2022-03-18 Peibo Li , Yixing Yang , Maurice Pagnucco , Yang Song

Graph neural networks (GNNs) are an emerging model for learning graph embeddings and making predictions on graph structured data. However, robustness of graph neural networks is not yet well-understood. In this work, we focus on node…

Machine Learning · Computer Science 2019-12-24 James Fox , Sivasankaran Rajamanickam

Deep neural networks (DNNs) have had many successes, but they suffer from two major issues: (1) a vulnerability to adversarial examples and (2) a tendency to elude human interpretation. Interestingly, recent empirical and theoretical…

Machine Learning · Computer Science 2020-12-07 Adam Noack , Isaac Ahern , Dejing Dou , Boyang Li

The growing adoption of Graph Neural Networks (GNNs) in high-stakes domains like healthcare and finance demands reliable explanations of their decision-making processes. While inherently interpretable GNN architectures like Graph…

Machine Learning · Computer Science 2025-05-27 Rishabh Bhattacharya , Hari Shankar , Vaishnavi Shivkumar , Ponnurangam Kumaraguru