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Graph Transformers (GTs) have shown strong empirical performance, yet current architectures vary widely in their use of attention mechanisms, positional embeddings (PEs), and expressivity. Existing expressivity results are often tied to…

Machine Learning · Computer Science 2025-11-12 Timo Stoll , Luis Müller , Christopher Morris

Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-smoothing and over-squashing. Recent studies have proposed…

Machine Learning · Computer Science 2025-02-28 Chaohao Yuan , Kangfei Zhao , Ercan Engin Kuruoglu , Liang Wang , Tingyang Xu , Wenbing Huang , Deli Zhao , Hong Cheng , Yu Rong

We introduce Attention Graphs, a new tool for mechanistic interpretability of Graph Neural Networks (GNNs) and Graph Transformers based on the mathematical equivalence between message passing in GNNs and the self-attention mechanism in…

Machine Learning · Computer Science 2025-02-26 Batu El , Deepro Choudhury , Pietro Liò , Chaitanya K. Joshi

Transformers have attained outstanding performance across various modalities, owing to their simple but powerful scaled-dot-product (SDP) attention mechanisms. Researchers have attempted to migrate Transformers to graph learning, but most…

Machine Learning · Computer Science 2026-01-30 Liheng Ma , Soumyasundar Pal , Yingxue Zhang , Philip H. S. Torr , Mark Coates

Graph Transformers (GTs) have significantly advanced the field of graph representation learning by overcoming the limitations of message-passing graph neural networks (GNNs) and demonstrating promising performance and expressive power.…

Machine Learning · Computer Science 2024-05-07 Wenhao Zhu , Guojie Song , Liang Wang , Shaoguo Liu

Graph Transformer (GT), as a special type of Graph Neural Networks (GNNs), utilizes multi-head attention to facilitate high-order message passing. However, this also imposes several limitations in node classification applications: 1) nodes…

Machine Learning · Computer Science 2024-10-16 Jiajun Zhou , Xuanze Chen , Chenxuan Xie , Yu Shanqing , Qi Xuan , Xiaoniu Yang

Transformer-based models have recently shown success in representation learning on graph-structured data beyond natural language processing and computer vision. However, the success is limited to small-scale graphs due to the drawbacks of…

Machine Learning · Computer Science 2022-10-05 Jinyoung Park , Seongjun Yun , Hyeonjin Park , Jaewoo Kang , Jisu Jeong , Kyung-Min Kim , Jung-woo Ha , Hyunwoo J. Kim

Transformers have recently emerged as powerful neural networks for graph learning, showcasing state-of-the-art performance on several graph property prediction tasks. However, these results have been limited to small-scale graphs, where the…

Machine Learning · Computer Science 2023-12-19 Vijay Prakash Dwivedi , Yozen Liu , Anh Tuan Luu , Xavier Bresson , Neil Shah , Tong Zhao

Graph Transformers (GTs) have recently demonstrated remarkable performance across diverse domains. By leveraging attention mechanisms, GTs are capable of modeling long-range dependencies and complex structural relationships beyond local…

Machine Learning · Computer Science 2025-06-06 Jiachen Tang , Zhonghao Wang , Sirui Chen , Sheng Zhou , Jiawei Chen , Jiajun Bu

Graph Attention Networks (GATs) are one of the most popular GNN architectures and are considered as the state-of-the-art architecture for representation learning with graphs. In GAT, every node attends to its neighbors given its own…

Machine Learning · Computer Science 2022-02-01 Shaked Brody , Uri Alon , Eran Yahav

Differentiable architecture search (DARTS) is successfully applied in many vision tasks. However, directly using DARTS for Transformers is memory-intensive, which renders the search process infeasible. To this end, we propose a multi-split…

Machine Learning · Computer Science 2021-06-01 Yuekai Zhao , Li Dong , Yelong Shen , Zhihua Zhang , Furu Wei , Weizhu Chen

We present graph attention networks (GATs), novel neural network architectures that operate on graph-structured data, leveraging masked self-attentional layers to address the shortcomings of prior methods based on graph convolutions or…

Machine Learning · Statistics 2018-02-06 Petar Veličković , Guillem Cucurull , Arantxa Casanova , Adriana Romero , Pietro Liò , Yoshua Bengio

Graph Attention Networks (GATs) have emerged as powerful models for learning expressive representations from such data by adaptively weighting neighboring nodes through attention mechanisms. However, most existing approaches primarily rely…

Machine Learning · Computer Science 2026-02-05 Farshad Noravesh , Reza Haffari , Layki Soon , Arghya Pal

Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios…

Machine Learning · Computer Science 2025-10-14 Maya Bechler-Speicher , Amir Globerson , Ran Gilad-Bachrach

The Transformer architecture has gained growing attention in graph representation learning recently, as it naturally overcomes several limitations of graph neural networks (GNNs) by avoiding their strict structural inductive biases and…

Machine Learning · Statistics 2022-06-14 Dexiong Chen , Leslie O'Bray , Karsten Borgwardt

Graph Transformer (GT) has recently emerged as a promising neural network architecture for learning graph-structured data. However, its global attention mechanism with quadratic complexity concerning the graph scale prevents wider…

Machine Learning · Computer Science 2024-12-09 Ningyi Liao , Zihao Yu , Siqiang Luo

\textit{Differentiable ARchiTecture Search} (DARTS) has recently become the mainstream of neural architecture search (NAS) due to its efficiency and simplicity. With a gradient-based bi-level optimization, DARTS alternately optimizes the…

Machine Learning · Computer Science 2021-06-22 Miao Zhang , Steven Su , Shirui Pan , Xiaojun Chang , Ehsan Abbasnejad , Reza Haffari

Existing Graph Neural Networks (GNNs) compute the message exchange between nodes by either aggregating uniformly (convolving) the features of all the neighboring nodes, or by applying a non-uniform score (attending) to the features. Recent…

Machine Learning · Computer Science 2023-03-02 Adrián Javaloy , Pablo Sanchez-Martin , Amit Levi , Isabel Valera

With the growing use of deep learning methods, particularly graph neural networks, which encode intricate interconnectedness information, for a variety of real tasks, there is a necessity for explainability in such settings. In this paper,…

Machine Learning · Computer Science 2022-11-04 Harsh Patel , Shivam Sahni

Intrinsic interpretability of graph neural networks (GNNs) is to find a small subset of the input graph's features -- rationale -- which guides the model prediction. Unfortunately, the leading rationalization models often rely on data…

Machine Learning · Computer Science 2022-02-01 Ying-Xin Wu , Xiang Wang , An Zhang , Xiangnan He , Tat-Seng Chua
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