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Designing accurate deep learning models for molecular property prediction plays an increasingly essential role in drug and material discovery. Recently, due to the scarcity of labeled molecules, self-supervised learning methods for learning…

Biomolecules · Quantitative Biology 2022-06-08 Han Li , Dan Zhao , Jianyang Zeng

Relational Deep Learning (RDL) is a promising approach for building state-of-the-art predictive models on multi-table relational data by representing it as a heterogeneous temporal graph. However, commonly used Graph Neural Network models…

Graph data structures are fundamental for studying connected entities. With an increase in the number of applications where data is represented as graphs, the problem of graph generation has recently become a hot topic. However, despite its…

Temporal Graph Networks (TGNs) have demonstrated their remarkable performance in modeling temporal interaction graphs. These works can generate temporal node representations by encoding the surrounding neighborhoods for the target node.…

Social and Information Networks · Computer Science 2024-06-19 Siwei Zhang , Xi Chen , Yun Xiong , Xixi Wu , Yao Zhang , Yongrui Fu , Yinglong Zhao , Jiawei Zhang

Graph generation generally aims to create new graphs that closely align with a specific graph distribution. Existing works often implicitly capture this distribution through the optimization of generators, potentially overlooking the…

Machine Learning · Computer Science 2024-07-19 Song Wang , Zhen Tan , Xinyu Zhao , Tianlong Chen , Huan Liu , Jundong Li

Temporal Knowledge Graphs (TKGs) store temporal facts with quadruple formats (s, p, o, t). Existing Temporal Knowledge Graph Embedding (TKGE) models perform link prediction tasks in transductive or semi-inductive settings, which means the…

Artificial Intelligence · Computer Science 2025-06-10 Jiaxin Pan , Mojtaba Nayyeri , Osama Mohammed , Daniel Hernandez , Rongchuan Zhang , Cheng Cheng , Steffen Staab

Temporal graph learning is crucial for dynamic networks where nodes and edges evolve over time and new nodes continuously join the system. Inductive representation learning in such settings faces two major challenges: effectively…

Machine Learning · Computer Science 2025-08-21 Jiafeng Xiong , Rizos Sakellariou

In the landscape of contemporary recommender systems, user-item interactions are inherently dynamic and sequential, often characterized by various behaviors. Prior research has explored the modeling of user preferences through sequential…

Information Retrieval · Computer Science 2026-02-12 Jingsong Su , Xuetao Ma , Mingming Li , Qiannan Zhu , Yu Guo

Knowledge graphs (KGs) have been increasingly employed for link prediction and recommendation using real-world datasets. However, the majority of current methods rely on static data, neglecting the dynamic nature and the hidden…

Artificial Intelligence · Computer Science 2024-02-20 Ruiyi Yang , Flora D. Salim , Hao Xue

In order to model the evolution of user preference, we should learn user/item embeddings based on time-ordered item purchasing sequences, which is defined as Sequential Recommendation (SR) problem. Existing methods leverage sequential…

Information Retrieval · Computer Science 2021-08-24 Ziwei Fan , Zhiwei Liu , Jiawei Zhang , Yun Xiong , Lei Zheng , Philip S. Yu

This paper addresses distributed stochastic optimization problems under non-i.i.d. data, focusing on the inherent trade-offs between communication and computational efficiency. To this end, we propose FlexGT, a flexible snapshot gradient…

Optimization and Control · Mathematics 2026-02-17 Yan Huang , Jinming Xu , Li Chai , Jiming Chen , Karl H. Johansson

Recent developments in high-power ultrafast optical technology and emerging theoretical frameworks in strong-field quantum electrodynamics (SF-QED) are unveiling nuanced differentiations between the semi-classical and full quantum…

Time-evolving traffic flow forecasting are playing a vital role in intelligent transportation systems and smart cities. However, the dynamic traffic flow forecasting is a highly nonlinear problem with complex temporal-spatial dependencies.…

Machine Learning · Computer Science 2025-08-05 Zhenan Lin , Yuni Lai , Wai Lun Lo , Richard Tai-Chiu Hsung , Harris Sik-Ho Tsang , Xiaoyu Xue , Kai Zhou , Yulin Zhu

In natural language processing, interactive text-based games serve as a test bed for interactive AI systems. Prior work has proposed to play text-based games by acting based on discrete knowledge graphs constructed by the Discrete Graph…

Computation and Language · Computer Science 2023-11-06 Keunwoo Peter Yu

Spatio-temporal forecasting in various domains, like traffic prediction and weather forecasting, is a challenging endeavor, primarily due to the difficulties in modeling propagation dynamics and capturing high-dimensional interactions among…

Machine Learning · Computer Science 2024-05-29 Xiaobei Zou , Luolin Xiong , Yang Tang , Jürgen Kurths

Spatiotemporal graph convolutional networks (STGCNs) have emerged as a desirable model for skeleton-based human action recognition. Despite achieving state-of-the-art performance, there is a limited understanding of the representations…

Image and Video Processing · Electrical Eng. & Systems 2023-12-14 Pratyusha Das , Sarath Shekkizhar , Antonio Ortega

Contemporary graph learning algorithms are not well-defined for large molecules since they do not consider the hierarchical interactions among the atoms, which are essential to determine the molecular properties of macromolecules. In this…

Machine Learning · Computer Science 2023-08-02 Nhat Khang Ngo , Truong Son Hy , Risi Kondor

We present the Temporal Graph Benchmark (TGB), a collection of challenging and diverse benchmark datasets for realistic, reproducible, and robust evaluation of machine learning models on temporal graphs. TGB datasets are of large scale,…

We present a new method for learning Soft Random Geometric Graphs (SRGGs), drawn in probabilistic metric spaces, with the connection function of the graph defined as the marginal posterior probability of an edge random variable, given the…

Methodology · Statistics 2020-02-05 Kangrui Wang , Dalia Chakrabarty

Deep graph clustering has recently received significant attention due to its ability to enhance the representation learning capabilities of models in unsupervised scenarios. Nevertheless, deep clustering for temporal graphs, which could…

Machine Learning · Computer Science 2024-04-12 Meng Liu , Yue Liu , Ke Liang , Wenxuan Tu , Siwei Wang , Sihang Zhou , Xinwang Liu
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