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Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Machine Learning · Computer Science 2026-05-04 Arindam Chowdhury , Massimiliano Lupo Pasini

Graph Neural Networks (GNNs) are powerful and flexible neural networks that use the naturally sparse connectivity information of the data. GNNs represent this connectivity as sparse matrices, which have lower arithmetic intensity and thus…

Machine Learning · Computer Science 2020-09-04 Alok Tripathy , Katherine Yelick , Aydin Buluc

In recent years, graph neural networks (GNNs) have gained increasing popularity and have shown very promising results for data that are represented by graphs. The majority of GNN architectures are designed based on developing new…

Machine Learning · Statistics 2021-10-05 Anahita Iravanizad , Edgar Ivan Sanchez Medina , Martin Stoll

Parameter-Efficient Fine-Tuning (PEFT) method has emerged as a dominant paradigm for adapting pre-trained GNN models to downstream tasks. However, existing PEFT methods usually exhibit significant vulnerability to various noise and attacks…

Machine Learning · Computer Science 2026-01-05 Ziyan Zhang , Bo Jiang , Jin Tang

Graph Neural Networks (GNNs) have emerged as a powerful technique for learning on relational data. Owing to the relatively limited number of message passing steps they perform -- and hence a smaller receptive field -- there has been…

Machine Learning · Computer Science 2022-06-27 Ameya Velingker , Ali Kemal Sinop , Ira Ktena , Petar Veličković , Sreenivas Gollapudi

Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture.…

Machine Learning · Computer Science 2019-09-11 Kaixiong Zhou , Qingquan Song , Xiao Huang , Xia Hu

Explainable Graph Neural Network (GNN) has emerged recently to foster the trust of using GNNs. Existing GNN explainers are developed from various perspectives to enhance the explanation performance. We take the first step to study GNN…

Cryptography and Security · Computer Science 2024-06-06 Jiate Li , Meng Pang , Yun Dong , Jinyuan Jia , Binghui Wang

As an emerging artificial intelligence technology, graph neural networks (GNNs) have exhibited promising performance across a wide range of graph-related applications. However, information exchanges among neighbor nodes in GNN pose new…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-05-10 Jun Li , Weiwei Zhang , Kang Wei , Guangji Chen , Long Shi , Wen Chen

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

The robustness of the much-used Graph Convolutional Networks (GCNs) to perturbations of their input is becoming a topic of increasing importance. In this paper, the random GCN is introduced for which a random matrix theory analysis is…

Machine Learning · Computer Science 2022-02-22 Mohamed El Amine Seddik , Changmin Wu , Johannes F. Lutzeyer , Michalis Vazirgiannis

Message-passing Graph Neural Networks (GNNs) are often criticized for their limited expressiveness, issues like over-smoothing and over-squashing, and challenges in capturing long-range dependencies. Conversely, Graph Transformers (GTs) are…

Machine Learning · Computer Science 2025-11-04 Yuankai Luo , Lei Shi , Xiao-Ming Wu

Graph data, such as chemical networks and social networks, may be deemed confidential/private because the data owner often spends lots of resources collecting the data or the data contains sensitive information, e.g., social relationships.…

Cryptography and Security · Computer Science 2020-10-07 Xinlei He , Jinyuan Jia , Michael Backes , Neil Zhenqiang Gong , Yang Zhang

Unsupervised/self-supervised graph neural networks (GNN) are vulnerable to inherent randomness in the input graph data which greatly affects the performance of the model in downstream tasks. In this paper, we alleviate the interference of…

Machine Learning · Computer Science 2023-08-14 Yifei Wang , Yupan Wang , Zeyu Zhang , Song Yang , Kaiqi Zhao , Jiamou Liu

Graph Neural Networks (GNNs) have demonstrated remarkable proficiency in modeling data with graph structures, yet recent research reveals their susceptibility to adversarial attacks. Traditional attack methodologies, which rely on…

Machine Learning · Computer Science 2025-06-23 Wenlun Zhang , Enyan Dai , Kentaro Yoshioka

The celebrated message-passing updates for graph neural networks allow representing large-scale graphs with local and computationally tractable updates. However, the updates suffer from backtracking, i.e., a message flowing through the same…

Machine Learning · Computer Science 2024-09-26 Seonghyun Park , Narae Ryu , Gahee Kim , Dongyeop Woo , Se-Young Yun , Sungsoo Ahn

Although powerful graph neural networks (GNNs) have boosted numerous real-world applications, the potential privacy risk is still underexplored. To close this gap, we perform the first comprehensive study of graph reconstruction attack that…

Machine Learning · Computer Science 2023-06-16 Zhanke Zhou , Chenyu Zhou , Xuan Li , Jiangchao Yao , Quanming Yao , Bo Han

Graph neural networks (GNNs) have drawn increasing attention in recent years and achieved remarkable performance in many graph-based tasks, especially in semi-supervised learning on graphs. However, most existing GNNs are based on the…

Machine Learning · Computer Science 2024-01-24 Li Zhou , Wenyu Chen , Dingyi Zeng , Shaohuan Cheng , Wanlong Liu , Malu Zhang , Hong Qu

Graph Neural Networks (GNNs) are a promising deep learning approach for circumventing many real-world problems on graph-structured data. However, these models usually have at least one of four fundamental limitations: over-smoothing,…

Machine Learning · Computer Science 2022-10-03 Xun Liu , Alex Hay-Man Ng , Fangyuan Lei , Yikuan Zhang , Zhengmin Li

Despite the recent success of graph neural networks (GNN), common architectures often exhibit significant limitations, including sensitivity to oversmoothing, long-range dependencies, and spurious edges, e.g., as can occur as a result of…

Machine Learning · Computer Science 2021-12-06 Yongyi Yang , Tang Liu , Yangkun Wang , Jinjing Zhou , Quan Gan , Zhewei Wei , Zheng Zhang , Zengfeng Huang , David Wipf

Improving the resilience of a network is a fundamental problem in network science, which protects the underlying system from natural disasters and malicious attacks. This is traditionally achieved via successive degree-preserving edge…

Machine Learning · Computer Science 2022-05-24 Shanchao Yang , Kaili Ma , Baoxiang Wang , Tianshu Yu , Hongyuan Zha
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