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Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

Machine Learning · Computer Science 2022-08-31 Weimin Zhu , Yi Zhang , DuanCheng Zhao , Jianrong Xu , Ling Wang

Humans learn continually throughout their lifespan by accumulating diverse knowledge and fine-tuning it for future tasks. When presented with a similar goal, neural networks suffer from catastrophic forgetting if data distributions across…

Machine Learning · Computer Science 2022-09-19 Dupati Srikar Chandra , Sakshi Varshney , P. K. Srijith , Sunil Gupta

Nowadays, deep learning methods, especially the convolutional neural networks (CNNs), have shown impressive performance on extracting abstract and high-level features from the hyperspectral image. However, general training process of CNNs…

Computer Vision and Pattern Recognition · Computer Science 2020-03-12 Zhiqiang Gong , Ping Zhong , Weidong Hu

With the ubiquitous graph-structured data in various applications, models that can learn compact but expressive vector representations of nodes have become highly desirable. Recently, bearing the message passing paradigm, graph neural…

Social and Information Networks · Computer Science 2021-04-13 Tong Chen , Hongzhi Yin , Jie Ren , Zi Huang , Xiangliang Zhang , Hao Wang

Graph Neural Networks (GNNs) have become powerful tools in modeling graph-structured data in recommender systems. However, real-life recommendation scenarios usually involve heterogeneous relationships (e.g., social-aware user influence,…

Information Retrieval · Computer Science 2023-03-03 Mengru Chen , Chao Huang , Lianghao Xia , Wei Wei , Yong Xu , Ronghua Luo

Heterogeneous Graph Neural Networks (HGNNs) have gained significant popularity in various heterogeneous graph learning tasks. However, most existing HGNNs rely on spatial domain-based methods to aggregate information, i.e., manually…

Machine Learning · Computer Science 2024-05-08 Mingguo He , Zhewei Wei , Shikun Feng , Zhengjie Huang , Weibin Li , Yu Sun , Dianhai Yu

Deep graph models have achieved great success in network representation learning. However, their focus on pairwise relationships restricts their ability to learn pervasive higher-order interactions in real-world systems, which can be…

Machine Learning · Computer Science 2025-09-30 Fan Li , Xiaoyang Wang , Wenjie Zhang , Ying Zhang , Xuemin Lin

Curriculum learning can improve neural network training by guiding the optimization to desirable optima. We propose a novel curriculum learning approach for image classification that adapts the loss function by changing the label…

Computer Vision and Pattern Recognition · Computer Science 2020-07-24 Urun Dogan , Aniket Anand Deshmukh , Marcin Machura , Christian Igel

Link prediction is a fundamental task in graph learning, inherently shaped by the topology of the graph. While traditional heuristics are grounded in graph topology, they encounter challenges in generalizing across diverse graphs. Recent…

Machine Learning · Computer Science 2024-06-18 Juzheng Zhang , Lanning Wei , Zhen Xu , Quanming Yao

This study presents a multi-stage approach to mental health classification by leveraging traditional machine learning algorithms, deep learning architectures, and transformer-based models. A novel data set was curated and utilized to…

Artificial Intelligence · Computer Science 2025-04-11 Korhan Sevinç

Detecting vulnerabilities in source code is a critical task for software security assurance. Graph Neural Network (GNN) machine learning can be a promising approach by modeling source code as graphs. Early approaches treated code elements…

Cryptography and Security · Computer Science 2025-02-25 Yu Luo , Weifeng Xu , Dianxiang Xu

Shortest path search is a core operation in graph-based applications, yet existing methods face important limitations. Classical algorithms such as Dijkstra's and A* become inefficient as graphs grow more complex, while index-based…

Machine Learning · Computer Science 2025-08-05 Tiantian Liu , Xiao Li , Huan Li , Hua Lu , Christian S. Jensen , Jianliang Xu

Deep neural networks (DNNs) exploit many layers and a large number of parameters to achieve excellent performance. The training process of DNN models generally handles large-scale input data with many sparse features, which incurs high…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-06-08 Ji Liu , Zhihua Wu , Dianhai Yu , Yanjun Ma , Danlei Feng , Minxu Zhang , Xinxuan Wu , Xuefeng Yao , Dejing Dou

Full-batch training on Graph Neural Networks (GNN) to learn the structure of large graphs is a critical problem that needs to scale to hundreds of compute nodes to be feasible. It is challenging due to large memory capacity and bandwidth…

Large language models (LLMs) such as GPT-3, OPT, and LLaMA have demonstrated remarkable accuracy in a wide range of tasks. However, training these models can incur significant expenses, often requiring tens of thousands of GPUs for months…

Computation and Language · Computer Science 2024-04-30 Fei Yang , Shuang Peng , Ning Sun , Fangyu Wang , Yuanyuan Wang , Fu Wu , Jiezhong Qiu , Aimin Pan

Graph Neural Networks (GNNs) have recently received significant research attention due to their superior performance on a variety of graph-related learning tasks. Most of the current works focus on either static or dynamic graph settings,…

Machine Learning · Computer Science 2021-02-09 Fan Zhou , Chengtai Cao

The theory-guided neural network (TgNN) is a kind of method which improves the effectiveness and efficiency of neural network architectures by incorporating scientific knowledge or physical information. Despite its great success, the…

Machine Learning · Computer Science 2022-06-14 Miao Rong , Dongxiao Zhang , Nanzhe Wang

Graph neural networks (GNN) are powerful models for many graph-structured tasks. Existing models often assume that the complete structure of the graph is available during training. In practice, however, graph-structured data is usually…

Machine Learning · Computer Science 2022-03-29 Chen Wang , Yuheng Qiu , Dasong Gao , Sebastian Scherer

Heterogeneous graph convolutional networks have gained great popularity in tackling various network analytical tasks on heterogeneous network data, ranging from link prediction to node classification. However, most existing works ignore the…

Social and Information Networks · Computer Science 2022-08-15 Pengyang Yu , Chaofan Fu , Yanwei Yu , Chao Huang , Zhongying Zhao , Junyu Dong

Graph Neural Networks (GNNs) are a promising deep learning approach for circumventing many real-world problems on graph-structured data. However, these models usually have at least one of four fundamental limitations: over-smoothing,…

Machine Learning · Computer Science 2022-10-03 Xun Liu , Alex Hay-Man Ng , Fangyuan Lei , Yikuan Zhang , Zhengmin Li