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Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved,…

Machine Learning · Computer Science 2022-05-20 Max Wasserman , Saurabh Sihag , Gonzalo Mateos , Alejandro Ribeiro

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Biomolecules · Quantitative Biology 2025-06-10 Odin Zhang , Haitao Lin , Xujun Zhang , Xiaorui Wang , Zhenxing Wu , Qing Ye , Weibo Zhao , Jike Wang , Kejun Ying , Yu Kang , Chang-yu Hsieh , Tingjun Hou

Graph neural networks for heterogeneous graph embedding is to project nodes into a low-dimensional space by exploring the heterogeneity and semantics of the heterogeneous graph. However, on the one hand, most of existing heterogeneous graph…

Machine Learning · Computer Science 2022-12-01 Zezhi Shao , Yongjun Xu , Wei Wei , Fei Wang , Zhao Zhang , Feida Zhu

Graph Neural Networks (GNNs) are a popular class of machine learning models. Inspired by the learning to explain (L2X) paradigm, we propose L2XGNN, a framework for explainable GNNs which provides faithful explanations by design. L2XGNN…

Machine Learning · Computer Science 2024-06-17 Giuseppe Serra , Mathias Niepert

Graph convolutional networks (GCNs) have been employed as a kind of significant tool on many graph-based applications recently. Inspired by convolutional neural networks (CNNs), GCNs generate the embeddings of nodes by aggregating the…

Machine Learning · Computer Science 2020-11-20 Tao Huang , Yihan Zhang , Jiajing Wu , Junyuan Fang , Zibin Zheng

Graph Neural Networks (GNNs) excel at modeling relational data but face significant challenges in high-stakes domains due to unquantified uncertainty. Conformal prediction (CP) offers statistical coverage guarantees, but existing methods…

Machine Learning · Computer Science 2025-06-10 Zheng Zhang , Jie Bao , Zhixin Zhou , Nicolo Colombo , Lixin Cheng , Rui Luo

Graph neural networks (GNN) has been demonstrated to be effective in classifying graph structures. To further improve the graph representation learning ability, hierarchical GNN has been explored. It leverages the differentiable pooling to…

Social and Information Networks · Computer Science 2019-12-19 Kaixiong Zhou , Qingquan Song , Xiao Huang , Daochen Zha , Na Zou , Xia Hu

The task of data integration for multi-omics data has emerged as a powerful strategy to unravel the complex biological underpinnings of cancer. Recent advancements in graph neural networks (GNNs) offer an effective framework to model…

Machine Learning · Computer Science 2025-06-24 Payam Zohari , Mostafa Haghir Chehreghani

Knowledge graphs are structured representations of facts in a graph, where nodes represent entities and edges represent relationships between them. Recent research has resulted in the development of several large KGs. However, all of them…

Computation and Language · Computer Science 2020-04-17 Shikhar Vashishth

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

Machine Learning · Computer Science 2023-06-06 Soo Yong Lee , Fanchen Bu , Jaemin Yoo , Kijung Shin

Probabilistic graphical models provide a powerful tool to describe complex statistical structure, with many real-world applications in science and engineering from controlling robotic arms to understanding neuronal computations. A major…

Artificial Intelligence · Computer Science 2023-05-04 Yicheng Fei , Xaq Pitkow

Graph Neural Networks (GNNs) have become a prominent approach to machine learning with graphs and have been increasingly applied in a multitude of domains. Nevertheless, since most existing GNN models are based on flat message-passing…

Machine Learning · Computer Science 2022-10-27 Zhiqiang Zhong , Cheng-Te Li , Jun Pang

Recently, there have been some breakthroughs in graph analysis by applying the graph neural networks (GNNs) following a neighborhood aggregation scheme, which demonstrate outstanding performance in many tasks. However, we observe that the…

Machine Learning · Computer Science 2021-04-13 Hanchen Wang , Defu Lian , Ying Zhang , Lu Qin , Xiangjian He , Yiguang Lin , Xuemin Lin

This paper explores how graph neural networks (GNNs) can be used to enhance visual scene understanding and surgical skill assessment. By using GNNs to analyze the complex visual data of surgical procedures represented as graph structures,…

Computer Vision and Pattern Recognition · Computer Science 2023-08-28 Shuja Khalid , Frank Rudzicz

Graph neural network (GNN) is effective to model graphs for distributed representations of nodes and an entire graph. Recently, research on the expressive power of GNN attracted growing attention. A highly-expressive GNN has the ability to…

Machine Learning · Computer Science 2022-03-01 Chengsheng Mao , Yuan Luo

Graph neural networks (GNNs) have shown remarkable success in learning representations for graph-structured data. However, GNNs still face challenges in modeling complex phenomena that involve feature transportation. In this paper, we…

Machine Learning · Computer Science 2023-12-21 Moshe Eliasof , Eldad Haber , Eran Treister

Graph neural networks (GNNs) aim to learn well-trained representations in a lower-dimension space for downstream tasks while preserving the topological structures. In recent years, attention mechanism, which is brilliant in the fields of…

Social and Information Networks · Computer Science 2026-05-12 Chengcheng Sun , Chenhao Li , Xiang Lin , Tianji Zheng , Fanrong Meng , Xiaobin Rui , Zhixiao Wang

Multi-graph learning is crucial for extracting meaningful signals from collections of heterogeneous graphs. However, effectively integrating information across graphs with differing topologies, scales, and semantics, often in the absence of…

Machine Learning · Computer Science 2026-02-02 Zahra Moslemi , Ziyi Liang , Norbert Fortin , Babak Shahbaba

Graph representation learning has been widely studied and demonstrated effectiveness in various graph tasks. Most existing works embed graph data in the Euclidean space, while recent works extend the embedding models to hyperbolic or…

Machine Learning · Computer Science 2023-04-04 Cheng Deng , Fan Xu , Jiaxing Ding , Luoyi Fu , Weinan Zhang , Xinbing Wang

Capturing long-range dependencies in feature representations is crucial for many visual recognition tasks. Despite recent successes of deep convolutional networks, it remains challenging to model non-local context relations between visual…

Computer Vision and Pattern Recognition · Computer Science 2019-05-29 Songyang Zhang , Shipeng Yan , Xuming He
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