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Graph classification is an important area in both modern research and industry. Multiple applications, especially in chemistry and novel drug discovery, encourage rapid development of machine learning models in this area. To keep up with…

机器学习 · 计算机科学 2022-11-08 Jakub Adamczyk

We present graph partition neural networks (GPNN), an extension of graph neural networks (GNNs) able to handle extremely large graphs. GPNNs alternate between locally propagating information between nodes in small subgraphs and globally…

机器学习 · 计算机科学 2018-03-19 Renjie Liao , Marc Brockschmidt , Daniel Tarlow , Alexander L. Gaunt , Raquel Urtasun , Richard Zemel

Graph neural networks (GNNs) have pushed the state-of-the-art (SOTA) for performance in learning and predicting on large-scale data present in social networks, biology, etc. Since integrated circuits (ICs) can naturally be represented as…

机器学习 · 计算机科学 2022-11-30 Lilas Alrahis , Johann Knechtel , Ozgur Sinanoglu

Predicting the effect of amino acid mutations on enzyme thermodynamic stability (DDG) is fundamental to protein engineering and drug design. While recent deep learning approaches have shown promise, they often process sequence and structure…

机器学习 · 计算机科学 2025-11-10 Abigail Lin

Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…

机器学习 · 计算机科学 2024-01-23 Jaeyoon Sim , Sooyeon Jeon , InJun Choi , Guorong Wu , Won Hwa Kim

Graph Convolutional Neural Networks (GCNNs) extend classical CNNs to graph data domain, such as brain networks, social networks and 3D point clouds. It is critical to identify an appropriate graph for the subsequent graph convolution.…

机器学习 · 计算机科学 2019-09-12 Jiaxiang Tang , Wei Hu , Xiang Gao , Zongming Guo

Graph neural networks (GNNs) have been demonstrated to be a powerful algorithmic model in broad application fields for their effectiveness in learning over graphs. To scale GNN training up for large-scale and ever-growing graphs, the most…

分布式、并行与集群计算 · 计算机科学 2023-11-30 Haiyang Lin , Mingyu Yan , Xiaochun Ye , Dongrui Fan , Shirui Pan , Wenguang Chen , Yuan Xie

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in…

机器学习 · 计算机科学 2022-04-19 Stefanie Jegelka

Graph Neural Networks (GNNs) have been successfully used in many problems involving graph-structured data, achieving state-of-the-art performance. GNNs typically employ a message-passing scheme, in which every node aggregates information…

机器学习 · 计算机科学 2022-11-22 Michail Chatzianastasis , Johannes F. Lutzeyer , George Dasoulas , Michalis Vazirgiannis

Attention is a general reasoning mechanism than can flexibly deal with image information, but its memory requirements had made it so far impractical for high resolution image generation. We present Grid Partitioned Attention (GPA), a new…

计算机视觉与模式识别 · 计算机科学 2021-07-09 Nikolay Jetchev , Gökhan Yildirim , Christian Bracher , Roland Vollgraf

To solve the problem that convolutional neural networks (CNNs) are difficult to process non-grid type relational data like graphs, Kipf et al. proposed a graph convolutional neural network (GCN). The core idea of the GCN is to perform…

机器学习 · 计算机科学 2019-04-17 Shangsheng Xie , Mingming Lu

Unraveling the complexities of Gene Regulatory Networks (GRNs) is crucial for understanding cellular processes and disease mechanisms. Traditional computational methods often struggle with the dynamic nature of these networks. This study…

机器学习 · 计算机科学 2025-03-04 Hakan T. Otal , Abdulhamit Subasi , Furkan Kurt , M. Abdullah Canbaz , Yasin Uzun

Graph neural networks (GNNs) have received tremendous attention due to their power in learning effective representations for graphs. Most GNNs follow a message-passing scheme where the node representations are updated by aggregating and…

机器学习 · 计算机科学 2021-05-11 Wei Jin , Xiaorui Liu , Yao Ma , Tyler Derr , Charu Aggarwal , Jiliang Tang

In this paper, we present Conjoint Attentions (CAs), a class of novel learning-to-attend strategies for graph neural networks (GNNs). Besides considering the layer-wise node features propagated within the GNN, CAs can additionally…

机器学习 · 计算机科学 2021-12-14 Tiantian He , Yew-Soon Ong , Lu Bai

Graph Neural Networks (GNNs) are the predominant technique for learning over graphs. However, there is relatively little understanding of why GNNs are successful in practice and whether they are necessary for good performance. Here, we show…

机器学习 · 计算机科学 2020-11-04 Qian Huang , Horace He , Abhay Singh , Ser-Nam Lim , Austin R. Benson

Recently popularized graph neural networks achieve the state-of-the-art accuracy on a number of standard benchmark datasets for graph-based semi-supervised learning, improving significantly over existing approaches. These architectures…

机器学习 · 统计学 2018-03-13 Kiran K. Thekumparampil , Chong Wang , Sewoong Oh , Li-Jia Li

While Graph Neural Networks (GNNs) have recently become the de facto standard for modeling relational data, they impose a strong assumption on the availability of the node or edge features of the graph. In many real-world applications,…

Graph neural networks (GNNs) have brought revolutionary advancements to the field of link prediction (LP), providing powerful tools for mining potential relationships in graphs. However, existing methods face challenges when dealing with…

机器学习 · 计算机科学 2025-12-30 Huashen Lu , Wensheng Gan , Guoting Chen , Zhichao Huang , Philip S. Yu

We propose Graph Tree Networks (GTNets), a deep graph learning architecture with a new general message passing scheme that originates from the tree representation of graphs. In the tree representation, messages propagate upward from the…

机器学习 · 计算机科学 2022-04-28 Nan Wu , Chaofan Wang

Semi-supervised learning on graphs is an important problem in the machine learning area. In recent years, state-of-the-art classification methods based on graph neural networks (GNNs) have shown their superiority over traditional ones such…

机器学习 · 计算机科学 2021-03-05 Cheng Yang , Jiawei Liu , Chuan Shi