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Dynamic graph neural networks (DGNNs) are increasingly pervasive in exploiting spatio-temporal patterns on dynamic graphs. However, existing works fail to generalize under distribution shifts, which are common in real-world scenarios. As…

Machine Learning · Computer Science 2023-11-21 Haonan Yuan , Qingyun Sun , Xingcheng Fu , Ziwei Zhang , Cheng Ji , Hao Peng , Jianxin Li

Accurately predicting long-horizon molecular dynamics (MD) trajectories remains a significant challenge, as existing deep learning methods often struggle to retain fidelity over extended simulations. We hypothesize that one key factor…

Machine Learning · Computer Science 2025-07-01 Fang Sun , Zijie Huang , Haixin Wang , Huacong Tang , Xiao Luo , Wei Wang , Yizhou Sun

Graph Neural Networks (GNNs) with equivariant properties have achieved significant success in modeling complex dynamic systems and molecular properties. However, their expressiveness ability is limited by: (1) Existing methods often…

Machine Learning · Computer Science 2025-11-04 Yingxu Wang , Nan Yin , Mingyan Xiao , Xinhao Yi , Siwei Liu , Shangsong Liang

We present an innovative framework for traffic dynamics analysis using High-Order Evolving Graphs, designed to improve spatio-temporal representations in autonomous driving contexts. Our approach constructs temporal bidirectional bipartite…

Computer Vision and Pattern Recognition · Computer Science 2024-09-19 Aditya Humnabadkar , Arindam Sikdar , Benjamin Cave , Huaizhong Zhang , Paul Bakaki , Ardhendu Behera

This paper addresses the challenge of out-of-distribution (OOD) generalization in graph machine learning, a field rapidly advancing yet grappling with the discrepancy between source and target data distributions. Traditional graph learning…

Machine Learning · Computer Science 2024-08-09 Xin Sun , Liang Wang , Qiang Liu , Shu Wu , Zilei Wang , Liang Wang

Researchers of temporal networks (e.g., social networks and transaction networks) have been interested in mining dynamic patterns of nodes from their diverse interactions. Inspired by recently powerful graph mining methods like skip-gram…

Information Retrieval · Computer Science 2023-04-18 Tongya Zheng , Zunlei Feng , Tianli Zhang , Yunzhi Hao , Mingli Song , Xingen Wang , Xinyu Wang , Ji Zhao , Chun Chen

Graph neural networks (GNNs) have achieved impressive performance when testing and training graph data come from identical distribution. However, existing GNNs lack out-of-distribution generalization abilities so that their performance…

Machine Learning · Computer Science 2021-12-15 Haoyang Li , Xin Wang , Ziwei Zhang , Wenwu Zhu

Graphs are a fundamental abstraction for modeling relational data. However, graphs are discrete and combinatorial in nature, and learning representations suitable for machine learning tasks poses statistical and computational challenges. In…

Machine Learning · Statistics 2019-05-16 Aditya Grover , Aaron Zweig , Stefano Ermon

Complex systems are characterized by intricate interactions between entities that evolve dynamically over time. Accurate inference of these dynamic relationships is crucial for understanding and predicting system behavior. In this paper, we…

In this paper, we propose the Graph Temporal Edge Aggregation (GTEA) framework for inductive learning on Temporal Interaction Graphs (TIGs). Different from previous works, GTEA models the temporal dynamics of interaction sequences in the…

Machine Learning · Computer Science 2023-05-05 Siyue Xie , Yiming Li , Da Sun Handason Tam , Xiaxin Liu , Qiu Fang Ying , Wing Cheong Lau , Dah Ming Chiu , Shou Zhi Chen

We study the ability of neural networks to calculate feedback control signals that steer trajectories of continuous time non-linear dynamical systems on graphs, which we represent with neural ordinary differential equations (neural ODEs).…

Machine Learning · Computer Science 2022-06-22 Thomas Asikis , Lucas Böttcher , Nino Antulov-Fantulin

Dynamic graphs with ordered sequences of events between nodes are prevalent in real-world industrial applications such as e-commerce and social platforms. However, representation learning for dynamic graphs has posed great computational…

Machine Learning · Computer Science 2021-12-16 Xinshi Chen , Yan Zhu , Haowen Xu , Mengyang Liu , Liang Xiong , Muhan Zhang , Le Song

Sequential recommendation aims at understanding user preference by capturing successive behavior correlations, which are usually represented as the item purchasing sequences based on their past interactions. Existing efforts generally…

Information Retrieval · Computer Science 2024-01-23 Yifang Qin , Wei Ju , Hongjun Wu , Xiao Luo , Ming Zhang

Neural ordinary differential equations (NODE) have been proposed as a continuous depth generalization to popular deep learning models such as Residual networks (ResNets). They provide parameter efficiency and automate the model selection…

Machine Learning · Computer Science 2021-12-24 Srinivas Anumasa , P. K. Srijith

Neural Ordinary Differential Equations (ODE) are a promising approach to learn dynamic models from time-series data in science and engineering applications. This work aims at learning Neural ODE for stiff systems, which are usually raised…

Numerical Analysis · Mathematics 2021-10-04 Suyong Kim , Weiqi Ji , Sili Deng , Yingbo Ma , Christopher Rackauckas

Unsupervised representation learning for dynamic graphs has attracted a lot of research attention in recent years. Compared with static graph, the dynamic graph is a comprehensive embodiment of both the intrinsic stable characteristics of…

Social and Information Networks · Computer Science 2023-08-17 Kaike Zhang , Qi Cao , Gaolin Fang , Bingbing Xu , Hongjian Zou , Huawei Shen , Xueqi Cheng

Scientific computing using deep learning has seen significant advancements in recent years. There has been growing interest in models that learn the operator from the parameters of a partial differential equation (PDE) to the corresponding…

Machine Learning · Computer Science 2024-02-14 Sung Woong Cho , Jae Yong Lee , Hyung Ju Hwang

Many tasks in graph machine learning, such as link prediction and node classification, are typically solved by using representation learning, in which each node or edge in the network is encoded via an embedding. Though there exists a lot…

Graph Convolution Networks (GCNs) are widely considered state-of-the-art for collaborative filtering. Although several GCN-based methods have been proposed and achieved state-of-the-art performance in various tasks, they can be…

Machine Learning · Computer Science 2023-11-22 Ke Xu , Yuanjie Zhu , Weizhi Zhang , Philip S. Yu

Motivation: Molecular interaction networks summarize complex biological processes as graphs, whose structure is informative of biological function at multiple scales. Simultaneously, omics technologies measure the variation or activity of…

Quantitative Methods · Quantitative Biology 2020-12-24 Ramin Hasibi , Tom Michoel