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It has been increasingly demanding to develop reliable methods to evaluate the progress of Graph Neural Network (GNN) research for molecular representation learning. Existing GNN benchmarking methods for molecular representation learning…

Machine Learning · Computer Science 2023-03-28 Xiangyu Zhao , Hannes Stärk , Dominique Beaini , Yiren Zhao , Pietro Liò

To improve performance in visual feature representation from photos or videos for practical applications, we generally require large-scale human-annotated labeled data while training deep neural networks. However, the cost of gathering and…

Computer Vision and Pattern Recognition · Computer Science 2022-10-10 Zhenyuan Lu

Massive deployment of Graph Neural Networks (GNNs) in high-stake applications generates a strong demand for explanations that are robust to noise and align well with human intuition. Most existing methods generate explanations by…

Machine Learning · Computer Science 2022-07-14 Mohit Bajaj , Lingyang Chu , Zi Yu Xue , Jian Pei , Lanjun Wang , Peter Cho-Ho Lam , Yong Zhang

Convolutional networks have marked their place over the last few years as the best performing model for various visual tasks. They are, however, most suited for supervised learning from large amounts of labeled data. Previous attempts have…

Machine Learning · Statistics 2016-11-23 Elad Hoffer , Itay Hubara , Nir Ailon

Graph classification is a critical research problem in many applications from different domains. In order to learn a graph classification model, the most widely used supervision component is an output layer together with classification loss…

Machine Learning · Computer Science 2021-01-15 Yuxiang Ren , Jiyang Bai , Jiawei Zhang

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect…

Machine Learning · Computer Science 2020-11-10 Emily Alsentzer , Samuel G. Finlayson , Michelle M. Li , Marinka Zitnik

Graph Neural Networks (GNNs) have been widely applied in the semi-supervised node classification task, where a key point lies in how to sufficiently leverage the limited but valuable label information. Most of the classical GNNs solely use…

Machine Learning · Computer Science 2022-12-26 Le Yu , Leilei Sun , Bowen Du , Tongyu Zhu , Weifeng Lv

Graph-based anomaly detection has been widely used for detecting malicious activities in real-world applications. Existing attempts to address this problem have thus far focused on structural feature engineering or learning in the binary…

Machine Learning · Computer Science 2022-08-31 Bo Chen , Jing Zhang , Xiaokang Zhang , Yuxiao Dong , Jian Song , Peng Zhang , Kaibo Xu , Evgeny Kharlamov , Jie Tang

Graph contrastive learning (GCL) alleviates the heavy reliance on label information for graph representation learning (GRL) via self-supervised learning schemes. The core idea is to learn by maximising mutual information for similar…

Machine Learning · Computer Science 2022-10-18 Yizhen Zheng , Shirui Pan , Vincent Cs Lee , Yu Zheng , Philip S. Yu

Node classification on graphs is a significant task with a wide range of applications, including social analysis and anomaly detection. Even though graph neural networks (GNNs) have produced promising results on this task, current…

Machine Learning · Computer Science 2023-06-16 Jingyang Yuan , Xiao Luo , Yifang Qin , Yusheng Zhao , Wei Ju , Ming Zhang

Semi-supervised node classification on graphs is an important research problem, with many real-world applications in information retrieval such as content classification on a social network and query intent classification on an e-commerce…

Machine Learning · Computer Science 2022-03-29 Zhihao Wen , Yuan Fang , Zemin Liu

Graph contrastive learning (GCL) is the most representative and prevalent self-supervised learning approach for graph-structured data. Despite its remarkable success, existing GCL methods highly rely on an augmentation scheme to learn the…

Machine Learning · Computer Science 2022-06-07 Haonan Wang , Jieyu Zhang , Qi Zhu , Wei Huang

Heterogeneous graph neural networks can represent information of heterogeneous graphs with excellent ability. Recently, self-supervised learning manner is researched which learns the unique expression of a graph through a contrastive…

Machine Learning · Computer Science 2022-01-12 Minjae Park

Graph Neural Networks (GNNs) have demonstrated promising results on exploiting node representations for many downstream tasks through supervised end-to-end training. To deal with the widespread label scarcity issue in real-world…

Machine Learning · Computer Science 2023-08-02 Cheng Wu , Chaokun Wang , Jingcao Xu , Ziyang Liu , Kai Zheng , Xiaowei Wang , Yang Song , Kun Gai

Graph neural networks (GNNs) have received much attention recently because of their excellent performance on graph-based tasks. However, existing research on GNNs focuses on designing more effective models without considering much about the…

Machine Learning · Computer Science 2021-04-20 Han Yang , Xiao Yan , Xinyan Dai , Yongqiang Chen , James Cheng

Self-supervised learning has shown its promising capability in graph representation learning in recent work. Most existing pre-training strategies usually choose the popular Graph neural networks (GNNs), which can be seen as a special form…

Machine Learning · Computer Science 2023-06-16 Yilin Ding , Zhen Liu , Hao Hao

This paper introduces a novel approach that integrates graph theory into self-supervised representation learning. Traditional methods focus on intra-instance variations generated by applying augmentations. However, they often overlook…

Computer Vision and Pattern Recognition · Computer Science 2025-10-28 Ali Javidani , Babak Nadjar Araabi , Mohammad Amin Sadeghi

Learning discriminative representations of unlabelled data is a challenging task. Contrastive self-supervised learning provides a framework to learn meaningful representations using learned notions of similarity measures from simple pretext…

Computer Vision and Pattern Recognition · Computer Science 2023-01-04 Nicklas Boserup , Raghavendra Selvan

Self-supervised contrastive learning has emerged as a powerful tool in machine learning and computer vision to learn meaningful representations from unlabeled data. Meanwhile, its empirical success has encouraged many theoretical studies to…

Machine Learning · Computer Science 2025-05-29 Jingyi Cui , Hongwei Wen , Yisen Wang

Graph contrastive learning is usually performed by first conducting Graph Data Augmentation (GDA) and then employing a contrastive learning pipeline to train GNNs. As we know that GDA is an important issue for graph contrastive learning.…

Machine Learning · Computer Science 2024-01-09 Ziyan Zhang , Bo Jiang , Jin Tang , Bin Luo