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In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

Materials Science · Physics 2025-03-04 Shuyi Jia , Shitij Govil , Manav Ramprasad , Victor Fung

Graph Neural Networks (GNNs) have made tremendous progress in the graph classification task. However, a performance gap between the training set and the test set has often been noticed. To bridge such gap, in this work we introduce the…

Machine Learning · Computer Science 2022-10-18 Yiqi Wang , Chaozhuo Li , Wei Jin , Rui Li , Jianan Zhao , Jiliang Tang , Xing Xie

Graph-structured data is ubiquitous in the world which models complex relationships between objects, enabling various Web applications. Daily influxes of unlabeled graph data on the Web offer immense potential for these applications. Graph…

Machine Learning · Computer Science 2024-03-12 Yun Zhu , Yaoke Wang , Haizhou Shi , Zhenshuo Zhang , Dian Jiao , Siliang Tang

Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph…

Machine Learning · Computer Science 2021-07-21 Xueting Han , Zhenhuan Huang , Bang An , Jing Bai

Graph Neural Networks (GNNs) have emerged as a powerful tool to capture intricate network patterns, achieving success across different domains. However, existing GNNs require careful domain-specific architecture designs and training from…

Machine Learning · Computer Science 2025-05-30 Jingzhe Liu , Haitao Mao , Zhikai Chen , Bingheng Li , Wenqi Fan , Mingxuan Ju , Tong Zhao , Neil Shah , Jiliang Tang

In recent years, graph prompting has emerged as a promising research direction, enabling the learning of additional tokens or subgraphs appended to the original graphs without requiring retraining of pre-trained graph models across various…

Machine Learning · Computer Science 2025-05-28 Qunzhong Wang , Xiangguo Sun , Hong Cheng

Cold-start problem is a fundamental challenge for recommendation tasks. Despite the recent advances on Graph Neural Networks (GNNs) incorporate the high-order collaborative signal to alleviate the problem, the embeddings of the cold-start…

Information Retrieval · Computer Science 2020-12-15 Bowen Hao , Jing Zhang , Hongzhi Yin , Cuiping Li , Hong Chen

Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in…

Machine Learning · Computer Science 2022-11-03 Ruoxi Sun , Hanjun Dai , Adams Wei Yu

Pre-trained graph neural networks (GNNs) transfer well, but adapting them to downstream tasks remains challenging due to mismatches between pre-training objectives and task requirements. Graph prompt tuning offers a parameter-efficient…

Machine Learning · Computer Science 2026-02-06 Long D. Nguyen , Binh P. Nguyen

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…

Machine Learning · Computer Science 2020-02-26 Kaidi Xu , Sijia Liu , Pin-Yu Chen , Mengshu Sun , Caiwen Ding , Bhavya Kailkhura , Xue Lin

Pre-training has exhibited notable benefits to downstream tasks by boosting accuracy and speeding up convergence, but the exact reasons for these benefits still remain unclear. To this end, we propose to quantitatively and explicitly…

Machine Learning · Computer Science 2024-10-14 Xin Jiang , Xu Cheng , Zechao Li

Recent work on Graph Neural Networks has demonstrated that self-supervised pretraining can further enhance performance on downstream graph, link, and node classification tasks. However, the efficacy of pretraining tasks has not been fully…

Machine Learning · Computer Science 2023-03-28 Jonathan Pilault , Michael Galkin , Bahare Fatemi , Perouz Taslakian , David Vasquez , Christopher Pal

Graph neural networks (GNNs) have achieved superior performance in various applications, but training dedicated GNNs can be costly for large-scale graphs. Some recent work started to study the pre-training of GNNs. However, none of them…

Machine Learning · Computer Science 2021-10-27 Qi Zhu , Carl Yang , Yidan Xu , Haonan Wang , Chao Zhang , Jiawei Han

Graph learning models have demonstrated great prowess in learning expressive representations from large-scale graph data in a wide variety of real-world scenarios. As a prevalent strategy for training powerful graph learning models, the…

Machine Learning · Computer Science 2025-06-11 Xingbo Fu , Zehong Wang , Zihan Chen , Jiazheng Li , Yaochen Zhu , Zhenyu Lei , Cong Shen , Yanfang Ye , Chuxu Zhang , Jundong Li

Large-scale graph data in real-world applications is often not static but dynamic, i. e., new nodes and edges appear over time. Current graph convolution approaches are promising, especially, when all the graph's nodes and edges are…

Machine Learning · Computer Science 2019-05-16 Lukas Galke , Iacopo Vagliano , Ansgar Scherp

We address two questions for training a convolutional neural network (CNN) for hyperspectral image classification: i) is it possible to build a pre-trained network? and ii) is the pre-training effective in furthering the performance? To…

Computer Vision and Pattern Recognition · Computer Science 2019-01-28 Hyungtae Lee , Sungmin Eum , Heesung Kwon

Recently, much exertion has been paid to design graph self-supervised methods to obtain generalized pre-trained models, and adapt pre-trained models onto downstream tasks through fine-tuning. However, there exists an inherent gap between…

Machine Learning · Computer Science 2023-08-16 Yun Zhu , Jianhao Guo , Siliang Tang

Graphs have emerged as a natural choice to represent and analyze the intricate patterns and rich information of the Web, enabling applications such as online page classification and social recommendation. The prevailing "pre-train,…

Machine Learning · Computer Science 2025-02-06 Yihong Ma , Ning Yan , Jiayu Li , Masood Mortazavi , Nitesh V. Chawla

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize…

Machine Learning · Computer Science 2025-06-04 Xiaohui Chen , Yinkai Wang , Jiaxing He , Yuanqi Du , Soha Hassoun , Xiaolin Xu , Li-Ping Liu

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Machine Learning · Computer Science 2021-06-14 Seongjun Yun , Minbyul Jeong , Sungdong Yoo , Seunghun Lee , Sean S. Yi , Raehyun Kim , Jaewoo Kang , Hyunwoo J. Kim