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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

Graph Convolutional Neural Networks (GCNN) are becoming a preferred model for data processing on irregular domains, yet their analysis and principles of operation are rarely examined due to the black box nature of NNs. To this end, we…

机器学习 · 计算机科学 2021-08-25 Ljubisa Stankovic , Danilo Mandic

Graph Convolutional Networks (GCNs) have been drawing significant attention with the power of representation learning on graphs. Unlike Convolutional Neural Networks (CNNs), which are able to take advantage of stacking very deep layers,…

机器学习 · 计算机科学 2020-06-16 Guohao Li , Chenxin Xiong , Ali Thabet , Bernard Ghanem

Graph-structured data are pervasive across domains including social networks, biological networks, and knowledge graphs. Due to their non-Euclidean nature, such data pose significant challenges to conventional machine learning methods. This…

机器学习 · 计算机科学 2025-07-29 Yihan Wang , Jianing Zhao

Graph Neural Networks (GNNs) have gained traction in the complex domain of drug discovery because of their ability to process graph-structured data such as drug molecule models. This approach has resulted in a myriad of methods and models…

机器学习 · 计算机科学 2025-09-10 Katherine Berry , Liang Cheng

Graph kernels are historically the most widely-used technique for graph classification tasks. However, these methods suffer from limited performance because of the hand-crafted combinatorial features of graphs. In recent years, graph neural…

机器学习 · 计算机科学 2022-02-28 Aosong Feng , Chenyu You , Shiqiang Wang , Leandros Tassiulas

Graph Neural Networks (GNNs) are powerful models that can manage complex data sources and their interconnection links. One of GNNs' main drawbacks is their lack of interpretability, which limits their application in sensitive fields. In…

机器学习 · 计算机科学 2026-03-24 Salvatore Calderaro , Domenico Amato , Giosuè Lo Bosco , Riccardo Rizzo , Filippo Vella

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

机器学习 · 计算机科学 2023-10-10 Yuyang Wang , Zijie Li , Amir Barati Farimani

Convolutional neural networks (CNNs) have revolutionized the field of deep neural networks. However, recent research has shown that CNNs fail to generalize under various conditions and hence the idea of capsules was introduced in 2011,…

计算机视觉与模式识别 · 计算机科学 2022-10-13 Nidhin Harilal , Rohan Patil

Mechanics-related problems often present unique challenges in achieving accurate geometric and physical representations, particularly for non-uniform structures. Graph neural networks (GNNs) have emerged as a promising tool to tackle these…

机器学习 · 计算机科学 2024-07-17 Yingxue Zhao , Haoran Li , Haosu Zhou , Hamid Reza Attar , Tobias Pfaff , Nan Li

Graph neural networks (GNNs), as a group of powerful tools for representation learning on irregular data, have manifested superiority in various downstream tasks. With unstructured texts represented as concept maps, GNNs can be exploited…

信息检索 · 计算机科学 2022-01-14 Hejie Cui , Jiaying Lu , Yao Ge , Carl Yang

Graph data often contain noisy and spurious correlations that mask the true causal relationships, which are essential for enabling graph models to make predictions based on the underlying causal structure of the data. Dependence on spurious…

机器学习 · 计算机科学 2026-02-23 Simi Job , Xiaohui Tao , Taotao Cai , Haoran Xie , Jianming Yong

Graph Neural Networks (GNNs) demonstrate their significance by effectively modeling complex interrelationships within graph-structured data. To enhance the credibility and robustness of GNNs, it becomes exceptionally crucial to bolster…

机器学习 · 计算机科学 2023-12-18 Hang Gao , Chengyu Yao , Jiangmeng Li , Lingyu Si , Yifan Jin , Fengge Wu , Changwen Zheng , Huaping Liu

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

机器学习 · 计算机科学 2020-08-21 Md. Khaledur Rahman

We introduce Quantum Graph Neural Networks (QGNN), a new class of quantum neural network ansatze which are tailored to represent quantum processes which have a graph structure, and are particularly suitable to be executed on distributed…

Graph neural networks (GNNs) have achieved remarkable success in processing graph-structured data across various applications. A critical aspect of real-world graphs is their dynamic nature, where new nodes are continually added and…

机器学习 · 计算机科学 2025-09-09 Huayi Tang , Yong Liu

Graph convolutional networks (GCNs) are a widely used method for graph representation learning. We investigate the power of GCNs, as a function of their number of layers, to distinguish between different random graph models on the basis of…

机器学习 · 统计学 2020-02-14 Abram Magner , Mayank Baranwal , Alfred O. Hero

Graph Neural Networks (GNNs) have achieved tremendous success in graph representation learning. Unfortunately, current GNNs usually rely on loading the entire attributed graph into network for processing. This implicit assumption may not be…

机器学习 · 计算机科学 2022-02-15 Junfu Wang , Yunhong Wang , Zhen Yang , Liang Yang , Yuanfang Guo

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…

机器学习 · 计算机科学 2022-03-29 Chen Wang , Yuheng Qiu , Dasong Gao , Sebastian Scherer

Message passing has evolved as an effective tool for designing Graph Neural Networks (GNNs). However, most existing methods for message passing simply sum or average all the neighboring features to update node representations. They are…

机器学习 · 计算机科学 2022-06-17 Rui Yang , Wenrui Dai , Chenglin Li , Junni Zou , Hongkai Xiong