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Dynamic graph-level embedding aims to capture structural evolution in networks, which is essential for modeling real-world scenarios. However, existing methods face two critical yet under-explored issues: Structural Visit Bias, where random…

Machine Learning · Computer Science 2025-08-22 Haodi Zhong , Liuxin Zou , Di Wang , Bo Wang , Zhenxing Niu , Quan Wang

Graph Neural Networks (GNNs) have emerged as the most powerful weapon for various graph tasks due to the message-passing mechanism's great local information aggregation ability. However, over-smoothing has always hindered GNNs from going…

Machine Learning · Computer Science 2024-03-26 Yundong Sun , Dongjie Zhu , Yansong Wang , Zhaoshuo Tian

Learning transferable representation of knowledge graphs (KGs) is challenging due to the heterogeneous, multi-relational nature of graph structures. Inspired by Transformer-based pretrained language models' success on learning transferable…

Computation and Language · Computer Science 2023-03-29 Sanxing Chen , Hao Cheng , Xiaodong Liu , Jian Jiao , Yangfeng Ji , Jianfeng Gao

Directed graphs are widely used to model asymmetric relationships in real-world systems. However, existing directed graph neural networks often struggle to jointly capture directional semantics and global structural patterns due to their…

Machine Learning · Computer Science 2025-08-20 Jiayu Fang , Zhiqi Shao , S T Boris Choy , Junbin Gao

In the realm of graph learning, there is a category of methods that conceptualize graphs as hierarchical structures, utilizing node clustering to capture broader structural information. While generally effective, these methods often rely on…

Machine Learning · Computer Science 2024-12-25 Siyuan Huang , Yunchong Song , Jiayue Zhou , Zhouhan Lin

Real-time particle transverse momentum ($p_T$) estimation in high-energy physics demands algorithms that are both efficient and accurate under strict hardware constraints. Static machine learning models degrade under high pileup and lack…

Machine Learning · Computer Science 2026-04-21 Md Abrar Jahin , Shahriar Soudeep , M. F. Mridha , Muhammad Mostafa Monowar , Md. Abdul Hamid

In heterogeneous graphs, we can observe complex structures such as tree-like or hierarchical structures. Recently, the hyperbolic space has been widely adopted in many studies to effectively learn these complex structures. Although these…

Machine Learning · Computer Science 2026-01-14 Jongmin Park , Seunghoon Han , Hyewon Lee , Won-Yong Shin , Sungsu Lim

Graph Neural Networks (GNNs) have emerged as promising solutions for collaborative filtering (CF) through the modeling of user-item interaction graphs. The nucleus of existing GNN-based recommender systems involves recursive message passing…

Machine Learning · Computer Science 2024-05-21 Peiyan Zhang , Yuchen Yan , Xi Zhang , Chaozhuo Li , Senzhang Wang , Feiran Huang , Sunghun Kim

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…

Machine Learning · Computer Science 2025-10-03 Tobias Kreiman , Yutong Bai , Fadi Atieh , Elizabeth Weaver , Eric Qu , Aditi S. Krishnapriyan

Learning representations on large graphs is a long-standing challenge due to the inter-dependence nature. Transformers recently have shown promising performance on small graphs thanks to its global attention for capturing all-pair…

Machine Learning · Computer Science 2024-09-16 Qitian Wu , Kai Yang , Hengrui Zhang , David Wipf , Junchi Yan

Knowledge Graphs (KGs) are a rich source of structured, heterogeneous data, powering a wide range of applications. A common approach to leverage this data is to train a graph neural network (GNN) on the KG. However, existing message-passing…

Machine Learning · Computer Science 2025-12-10 Humera Sabir , Fatima Farooq , Ashraf Aboulnaga

Graph Neural Networks (GNNs) have shown promising potential in graph representation learning. The majority of GNNs define a local message-passing mechanism, propagating information over the graph by stacking multiple layers. These methods,…

Machine Learning · Computer Science 2024-02-20 Ali Behrouz , Farnoosh Hashemi

We present Generalizable NeRF Transformer (GNT), a transformer-based architecture that reconstructs Neural Radiance Fields (NeRFs) and learns to renders novel views on the fly from source views. While prior works on NeRFs optimize a scene…

Computer Vision and Pattern Recognition · Computer Science 2023-03-03 Mukund Varma T , Peihao Wang , Xuxi Chen , Tianlong Chen , Subhashini Venugopalan , Zhangyang Wang

Graph Neural Networks (GNNs) are powerful machine learning models that excel at analyzing structured data represented as graphs, demonstrating remarkable performance in applications like social network analysis and recommendation systems.…

Quantum Physics · Physics 2024-05-28 Yidong Liao , Xiao-Ming Zhang , Chris Ferrie

Dynamic graph representation learning has emerged as a crucial research area, driven by the growing need for analyzing time-evolving graph data in real-world applications. While recent approaches leveraging recurrent neural networks (RNNs)…

Machine Learning · Computer Science 2024-10-28 Shengxiang Hu , Guobing Zou , Song Yang , Shiyi Lin , Yanglan Gan , Bofeng Zhang

The design of Graph Transformers (GTs) generally neglects considerations for fairness, resulting in biased outcomes against certain sensitive subgroups. Since GTs encode graph information without relying on message-passing mechanisms,…

Machine Learning · Computer Science 2024-04-29 Renqiang Luo , Huafei Huang , Shuo Yu , Xiuzhen Zhang , Feng Xia

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Machine Learning · Computer Science 2022-03-03 Tuan Le , Frank Noé , Djork-Arné Clevert

Quantum theory has shown its superiority in enhancing machine learning. However, facilitating quantum theory to enhance graph learning is in its infancy. This survey investigates the current advances in quantum graph learning (QGL) from…

Machine Learning · Computer Science 2023-02-03 Shuo Yu , Ciyuan Peng , Yingbo Wang , Ahsan Shehzad , Feng Xia , Edwin R. Hancock

Graph neural networks (GNNs) have been shown to possess strong representation power, which can be exploited for downstream prediction tasks on graph-structured data, such as molecules and social networks. They typically learn…

Machine Learning · Computer Science 2022-08-23 Mehmet F. Demirel , Shengchao Liu , Siddhant Garg , Zhenmei Shi , Yingyu Liang

Transformer networks, driven by self-attention, are central to Large Language Models. In generative Transformers, self-attention uses cache memory to store token projections, avoiding recomputation at each time step. However, GPU-stored…

Neural and Evolutionary Computing · Computer Science 2024-11-26 Nathan Leroux , Paul-Philipp Manea , Chirag Sudarshan , Jan Finkbeiner , Sebastian Siegel , John Paul Strachan , Emre Neftci
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