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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

Recent analyses of self-supervised learning (SSL) find the following data-centric properties to be critical for learning good representations: invariance to task-irrelevant semantics, separability of classes in some latent space, and…

Machine Learning · Computer Science 2023-01-24 Puja Trivedi , Ekdeep Singh Lubana , Mark Heimann , Danai Koutra , Jayaraman J. Thiagarajan

Path signatures provide a rich representation of sequential data, with strong theoretical guarantees and good performance in a variety of machine-learning tasks. While signatures have progressed from fixed feature extractors to trainable…

Machine Learning · Computer Science 2026-03-02 Tobias Nygaard

The quality of graph-structured data is fundamental to the success of modern graph analysis techniques such as Graph Neural Networks (GNNs). However, real-world graph data is often suboptimal, suffering from issues such as noise and…

Machine Learning · Computer Science 2026-05-19 Shen Han , Zhiyao Zhou , Jiawei Chen , Sheng Zhou , Canghong Jin , Hai Lin , Da Zhong Li , Bingde Hu , Can Wang

The proliferation of digital interactions across diverse domains, such as healthcare, e-commerce, gaming, and finance, has resulted in the generation of vast volumes of event stream (ES) data. ES data comprises continuous sequences of…

Machine Learning · Computer Science 2026-01-06 Levente Zólyomi , Tianze Wang , Sofiane Ennadir , Oleg Smirnov , Lele Cao

Enhancing the interpretability of graph neural networks (GNNs) is crucial to ensure their safe and fair deployment. Recent work has introduced self-explainable GNNs that generate explanations as part of training, improving both faithfulness…

Machine Learning · Computer Science 2025-08-18 Fanzhen Liu , Xiaoxiao Ma , Jian Yang , Alsharif Abuadbba , Kristen Moore , Surya Nepal , Cecile Paris , Quan Z. Sheng , Jia Wu

To mitigate the suboptimal nature of graph structure, Graph Structure Learning (GSL) has emerged as a promising approach to improve graph structure and boost performance in downstream tasks. Despite the proposal of numerous GSL methods, the…

Machine Learning · Computer Science 2024-06-14 Zhiyao Zhou , Sheng Zhou , Bochao Mao , Jiawei Chen , Qingyun Sun , Yan Feng , Chun Chen , Can Wang

Semi-Supervised Learning (SSL) has been proved to be an effective way to leverage both labeled and unlabeled data at the same time. Recent semi-supervised approaches focus on deep neural networks and have achieved promising results on…

Computer Vision and Pattern Recognition · Computer Science 2018-12-14 Hong-Yu Zhou , Avital Oliver , Jianxin Wu , Yefeng Zheng

Travel mode identification (TMI) from GPS trajectories is critical for urban intelligence, but is hampered by the high cost of annotation, leading to severe label scarcity. Prevailing semi-supervised learning (SSL) methods are ill-suited…

Machine Learning · Computer Science 2025-11-18 Luyao Niu , Nuoxian Huang

Deep graph learning has achieved remarkable progresses in both business and scientific areas ranging from finance and e-commerce, to drug and advanced material discovery. Despite these progresses, how to ensure various deep graph learning…

Traditional graph-based semi-supervised learning (SSL) approaches, even though widely applied, are not suited for massive data and large label scenarios since they scale linearly with the number of edges $|E|$ and distinct labels $m$. To…

Machine Learning · Computer Science 2016-05-17 Sujith Ravi , Qiming Diao

Graph-based computations are crucial in a wide range of applications, where graphs can scale to trillions of edges. To enable efficient training on such large graphs, mini-batch subgraph sampling is commonly used, which allows training…

Machine Learning · Computer Science 2025-04-04 Yue Jin , Yongchao Liu , Chuntao Hong

Graph Contrastive Learning (GCL) establishes a new paradigm for learning graph representations without human annotations. Although remarkable progress has been witnessed recently, the success behind GCL is still left somewhat mysterious. In…

Machine Learning · Computer Science 2021-10-27 Yanqiao Zhu , Yichen Xu , Qiang Liu , Shu Wu

Graph learning algorithms have attained state-of-the-art performance on many graph analysis tasks such as node classification, link prediction, and clustering. It has, however, become hard to track the field's burgeoning progress. One…

Machine Learning · Computer Science 2022-04-05 Anton Tsitsulin , Benedek Rozemberczki , John Palowitch , Bryan Perozzi

Curating knowledge from multiple siloed sources that contain both structured and unstructured data is a major challenge in many real-world applications. Pattern matching and querying represent fundamental tasks in modern data analytics that…

Databases · Computer Science 2024-11-14 Sumit Purohit , George Chin , Patrick S Mackey , Joseph A Cottam

Graph machine learning (GML) is effective in many business applications. However, making GML easy to use and applicable to industry applications with massive datasets remain challenging. We developed GraphStorm, which provides an end-to-end…

Remote sensing data has been widely used for various Earth Observation (EO) missions such as land use and cover classification, weather forecasting, agricultural management, and environmental monitoring. Most existing remote sensing…

Computer Vision and Pattern Recognition · Computer Science 2023-11-14 Xin Zhang , Liangxiu Han

Vulnerability detection is a critical problem in software security and attracts growing attention both from academia and industry. Traditionally, software security is safeguarded by designated rule-based detectors that heavily rely on…

Software Engineering · Computer Science 2024-06-07 Tiehua Zhang , Rui Xu , Jianping Zhang , Yuze Liu , Xin Chen , Jun Yin , Xi Zheng

Graphs offer unique insights into relationships between entities, complementing data modalities like text and images and enabling AI models to extend their capabilities beyond traditional tasks. However, learning from graphs often involves…

Machine Learning · Computer Science 2025-09-18 Haoteng Yin , Rongzhe Wei , Eli Chien , Pan Li

Integrating knowledge graphs (KGs) to enhance the reasoning capabilities of large language models (LLMs) is an emerging research challenge in claim verification. While KGs provide structured, semantically rich representations well-suited…

Computation and Language · Computer Science 2025-05-29 Hoang Pham , Thanh-Do Nguyen , Khac-Hoai Nam Bui