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Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

机器学习 · 计算机科学 2025-08-26 XiaYu Liu , Chao Fan , Yang Liu , Hou-biao Li

The graph neural network (GNN) models have presented impressive achievements in numerous machine learning tasks. However, many existing GNN models are shown to be vulnerable to adversarial attacks, which creates a stringent need to build…

机器学习 · 计算机科学 2022-10-04 Zepeng Zhang , Songtao Lu , Zengfeng Huang , Ziping Zhao

Graph neural networks (GNNs) are important tools for transductive learning tasks, such as node classification in graphs, due to their expressive power in capturing complex interdependency between nodes. To enable graph neural network…

机器学习 · 计算机科学 2022-05-17 Man Wu , Shirui Pan , Lan Du , Xingquan Zhu

Graph neural networks (GNNs) have been applied into a variety of graph tasks. Most existing work of GNNs is based on the assumption that the given graph data is optimal, while it is inevitable that there exists missing or incomplete edges…

机器学习 · 计算机科学 2022-05-13 Qianggang Ding , Deheng Ye , Tingyang Xu , Peilin Zhao

Time, cost, and energy efficiency are critical considerations in Deep-Learning (DL), particularly when processing long texts. Transformers, which represent the current state of the art, exhibit quadratic computational complexity relative to…

计算与语言 · 计算机科学 2025-07-11 Fardin Rastakhiz

Graph Transformer (GT), as a special type of Graph Neural Networks (GNNs), utilizes multi-head attention to facilitate high-order message passing. However, this also imposes several limitations in node classification applications: 1) nodes…

机器学习 · 计算机科学 2024-10-16 Jiajun Zhou , Xuanze Chen , Chenxuan Xie , Yu Shanqing , Qi Xuan , Xiaoniu Yang

Transformers have become one of the most important architectural innovations in deep learning and have enabled many breakthroughs over the past few years. Here we propose a simple network architecture, gMLP, based on MLPs with gating, and…

机器学习 · 计算机科学 2021-06-03 Hanxiao Liu , Zihang Dai , David R. So , Quoc V. Le

Graphs are a powerful data structure for representing relational data and are widely used to describe complex real-world systems. Probabilistic Graphical Models (PGMs) and Graph Neural Networks (GNNs) can both leverage graph-structured…

机器学习 · 统计学 2025-08-26 Michela Lapenna , Caterina De Bacco

Many popular variants of graph neural networks (GNNs) that are capable of handling multi-relational graphs may suffer from vanishing gradients. In this work, we propose a novel GNN architecture based on the Gated Graph Neural Network with…

机器学习 · 计算机科学 2020-07-21 Denis Lukovnikov , Jens Lehmann , Asja Fischer

Graph Nerual Networks (GNNs) are effective models in graph embedding. It extracts shallow features and neighborhood information by aggregating neighbor information to learn the embedding representation of different nodes. However, the local…

社会与信息网络 · 计算机科学 2023-12-14 Kejia Zhang

In recent years, there has been a growing interest in mapping data from different domains to graph structures. Among others, neural network models such as the multi-layer perceptron (MLP) can be modeled as graphs. In fact, MLPs can be…

机器学习 · 统计学 2024-02-06 Giannis Nikolentzos , Siyun Wang , Johannes Lutzeyer , Michalis Vazirgiannis

Graph Neural Networks (GNNs) are powerful tools for learning from graph-structured data, but their scalability is increasingly strained by the size of real-world graphs in domains like recommender systems, fraud detection, and molecular…

机器学习 · 计算机科学 2026-05-22 Mridul Gupta , Samyak Jain , Vansh Ramani , Hariprasad Kodamana , Sayan Ranu

We introduce GMAN, a flexible, interpretable, and expressive framework that extends Graph Neural Additive Networks (GNANs) to learn from sets of sparse time-series data. GMAN represents each time-dependent trajectory as a directed graph and…

Graph Neural Networks (GNNs) have shown promising potential in graph representation learning. The majority of GNNs define a local message-passing mechanism, propagating information over the graph by stacking multiple layers. These methods,…

机器学习 · 计算机科学 2024-02-20 Ali Behrouz , Farnoosh Hashemi

Graph Neural Networks (GNNs) show strong promise for circuit analysis, but scaling to modern large-scale circuit graphs is limited by GPU memory and training cost, especially for deep models. We revisit deep GNNs for circuit graphs and show…

机器学习 · 计算机科学 2026-03-31 Yuebo Luo , Shiyang Li , Yifei Feng , Vishal Kancharla , Shaoyi Huang , Caiwen Ding

Graph Neural Networks (GNNs) have shown success in various fields for learning from graph-structured data. This paper investigates the application of ensemble learning techniques to improve the performance and robustness of Graph Neural…

机器学习 · 计算机科学 2023-10-24 Zhen Hao Wong , Ling Yue , Quanming Yao

Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture.…

机器学习 · 计算机科学 2019-09-11 Kaixiong Zhou , Qingquan Song , Xiao Huang , Xia Hu

Graphs are a highly expressive data structure, but it is often difficult for humans to find patterns from a complex graph. Hence, generating human-interpretable sequences from graphs have gained interest, called graph2seq learning. It is…

机器学习 · 计算机科学 2022-01-31 Takeshi D. Itoh , Takatomi Kubo , Kazushi Ikeda

Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial…

机器学习 · 计算机科学 2025-11-04 Eloi Campagne , Yvenn Amara-Ouali , Yannig Goude , Itai Zehavi , Argyris Kalogeratos

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

机器学习 · 计算机科学 2020-11-17 Shuo Zhang , Yang Liu , Lei Xie