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We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

Graph Neural Networks (GNNs) have proven to be highly effective in various graph learning tasks. A key characteristic of GNNs is their use of a fixed number of message-passing steps for all nodes in the graph, regardless of each node's…

We introduce a general framework for leveraging graph stream data for temporal prediction-based applications. Our proposed framework includes novel methods for learning an appropriate graph time-series representation, modeling and weighting…

机器学习 · 计算机科学 2020-09-22 Di Jin , Sungchul Kim , Ryan A. Rossi , Danai Koutra

Graph neural networks (GNNs) have achieved remarkable success in a variety of machine learning tasks over graph data. Existing GNNs usually rely on message passing, i.e., computing node representations by gathering information from the…

机器学习 · 计算机科学 2024-10-15 Junru Zhou , Cai Zhou , Xiyuan Wang , Pan Li , Muhan Zhang

In recent years, spiking neural networks (SNNs) have attracted substantial interest due to their potential to replicate the energy-efficient and event-driven processing of biological neurons. Despite this, the application of SNNs in graph…

人工智能 · 计算机科学 2024-07-31 Mingkun Xu , Huifeng Yin , Yujie Wu , Guoqi Li , Faqiang Liu , Jing Pei , Shuai Zhong , Lei Deng

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

机器学习 · 计算机科学 2021-07-29 Jianwen Chen , Shuangjia Zheng , Ying Song , Jiahua Rao , Yuedong Yang

Existing Graph Neural Networks (GNNs) follow the message-passing mechanism that conducts information interaction among nodes iteratively. While considerable progress has been made, such node interaction paradigms still have the following…

机器学习 · 计算机科学 2023-04-14 Jie Chen , Zilong Li , Yin Zhu , Junping Zhang , Jian Pu

While Graph Neural Networks (GNNs) have achieved remarkable success, their design largely relies on empirical intuition rather than theoretical understanding. In this paper, we present a comprehensive analysis of GNN behavior through three…

机器学习 · 计算机科学 2025-02-04 Qin Jiang , Chengjia Wang , Michael Lones , Wei Pang

Despite much research, Graph Neural Networks (GNNs) still do not display the favorable scaling properties of other deep neural networks such as Convolutional Neural Networks and Transformers. Previous work has identified issues such as…

机器学习 · 计算机科学 2023-12-19 Ameen Ali , Hakan Cevikalp , Lior Wolf

Understanding the dynamic processes of the glassy system continues to be challenging. Recent advances have shown the power of graph neural networks (GNNs) for determining the correlation between structure and dynamics in the glassy system.…

无序系统与神经网络 · 物理学 2023-10-18 Xiao Jiang , Zean Tian , Kenli Li

Graph neural networks (GNNs) rely mainly on the message-passing paradigm to propagate node features and build interactions, and different graph learning problems require different ranges of node interactions. In this work, we explore the…

机器学习 · 计算机科学 2026-01-08 Fang Wu , Siyuan Li , Stan Z. Li

Graph Neural Networks (GNNs) traditionally employ a message-passing mechanism that resembles diffusion over undirected graphs, which often leads to homogenization of node features and reduced discriminative power in tasks such as node…

机器学习 · 计算机科学 2025-03-04 Seong Ho Pahng , Sahand Hormoz

Molecular dynamics (MD) simulations are a central tool in science and engineering enabling the study of dynamical behavior and the link between microscopic structure and macroscopic function. Their high computational cost, however, has…

化学物理 · 物理学 2026-01-22 Salman N. Salman , Sergey A. Shteingolts , Ron Levie , Dan Mendels

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

机器学习 · 计算机科学 2022-05-23 Davide Buffelli , Fabio Vandin

This paper is devoted to signal processing on point-clouds by means of neural networks. Nowadays, state-of-the-art in image processing and computer vision is mostly based on training deep convolutional neural networks on large datasets.…

机器学习 · 计算机科学 2021-04-06 Amitoz Azad , Julien Rabin , Abderrahim Elmoataz

We introduce the framework of continuous--depth graph neural networks (GNNs). Graph neural ordinary differential equations (GDEs) are formalized as the counterpart to GNNs where the input-output relationship is determined by a continuum of…

机器学习 · 计算机科学 2021-06-23 Michael Poli , Stefano Massaroli , Junyoung Park , Atsushi Yamashita , Hajime Asama , Jinkyoo Park

Graph Neural Networks (GNNs) play a crucial role in various fields. However, most existing deep graph learning frameworks assume pre-stored static graphs and do not support training on graph streams. In contrast, many real-world graphs are…

分布式、并行与集群计算 · 计算机科学 2023-12-01 Yuchen Zhong , Guangming Sheng , Tianzuo Qin , Minjie Wang , Quan Gan , Chuan Wu

Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social…

机器学习 · 计算机科学 2020-10-12 Emanuele Rossi , Ben Chamberlain , Fabrizio Frasca , Davide Eynard , Federico Monti , Michael Bronstein

Graph Neural Networks (GNNs) have established themselves as a key component in addressing diverse graph-based tasks. Despite their notable successes, GNNs remain susceptible to input perturbations in the form of adversarial attacks. This…

机器学习 · 计算机科学 2024-09-13 Moshe Eliasof , Davide Murari , Ferdia Sherry , Carola-Bibiane Schönlieb

The recent advancements in graph neural networks (GNNs) have led to state-of-the-art performances in various applications, including chemo-informatics, question-answering systems, and recommender systems. However, scaling up these methods…

机器学习 · 计算机科学 2022-03-30 Ryoma Sato , Makoto Yamada , Hisashi Kashima