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Given the emerging global threat of antimicrobial resistance, new methods for next-generation antimicrobial design are urgently needed. We report a peptide generation framework PepCVAE, based on a semi-supervised variational autoencoder…

In a semi-supervised learning scenario, (possibly noisy) partially observed labels are used as input to train a classifier, in order to assign labels to unclassified samples. In this paper, we study this classifier learning problem from a…

Machine Learning · Computer Science 2017-07-21 Gene Cheung , Weng-Tai Su , Yu Mao , Chia-Wen Lin

With the rapid growth of graph-structured data in critical domains, unsupervised graph-level anomaly detection (UGAD) has become a pivotal task. UGAD seeks to identify entire graphs that deviate from normal behavioral patterns. However,…

Machine Learning · Computer Science 2025-11-07 Qingfeng Chen , Haojin Zeng , Jingyi Jie , Shichao Zhang , Debo Cheng

Due to its powerful capability of self-supervised representation learning and clustering, contrastive attributed graph clustering (CAGC) has achieved great success, which mainly depends on effective data augmentation and contrastive…

Machine Learning · Computer Science 2025-10-06 Tianxiang Zhao , Youqing Wang , Jinlu Wang , Jiapu Wang , Mingliang Cui , Junbin Gao , Jipeng Guo

Determining the appropriate locus of care for addiction patients is one of the most critical clinical decisions that affects patient treatment outcomes and effective use of resources. With a lack of sufficient specialized treatment…

Machine Learning · Computer Science 2026-01-21 Subham Kumar , Lekhansh Shukla , Animesh Mukherjee , Koustav Rudra , Prakrithi Shivaprakash

Graph Active Learning (GAL), which aims to find the most informative nodes in graphs for annotation to maximize the Graph Neural Networks (GNNs) performance, has attracted many research efforts but remains non-trivial challenges. One major…

Machine Learning · Computer Science 2023-08-21 Tianmeng Yang , Min Zhou , Yujing Wang , Zhengjie Lin , Lujia Pan , Bin Cui , Yunhai Tong

Graph Neural Networks (GNNs) have emerged as powerful tools for learning over graph-structured data, yet recent studies have shown that their performance gains are beginning to plateau. In many cases, well-established models such as GCN and…

Machine Learning · Computer Science 2026-02-13 Mohit Meena , Yash Punjabi , Abhishek A , Vishal Sharma , Mahesh Chandran

Graph classification is a critical research problem in many applications from different domains. In order to learn a graph classification model, the most widely used supervision component is an output layer together with classification loss…

Machine Learning · Computer Science 2021-01-15 Yuxiang Ren , Jiyang Bai , Jiawei Zhang

In this study, we proposed and evaluated a graph-based framework to assess variations in Alzheimer's disease (AD) neuropathologies, focusing on classic (cAD) and rapid (rpAD) progression forms. Histopathological images are converted into…

Image and Video Processing · Electrical Eng. & Systems 2024-07-08 Gabriel Jimenez , Leopold Hebert-Stevens , Benoit Delatour , Lev Stimmer , Daniel Racoceanu

Node Anomaly Detection (NAD) has gained significant attention in the deep learning community due to its diverse applications in real-world scenarios. Existing NAD methods primarily embed graphs within a single Euclidean space, while…

Machine Learning · Computer Science 2025-02-06 Xiangyu Dong , Xingyi Zhang , Lei Chen , Mingxuan Yuan , Sibo Wang

Imbalanced node classification in graph neural networks (GNNs) happens when some labels are much more common than others, which causes the model to learn unfairly and perform badly on the less common classes. To solve this problem, we…

Machine Learning · Computer Science 2026-02-04 Abdul Joseph Fofanah , Lian Wen , David Chen , Shaoyang Zhang

Graph Neural Networks (GNNs) have emerged as a structurally natural approach for molecular toxicity prediction, operating directly on atomic connectivity without the information loss inherent to fixed-length fingerprints. However, the…

Quantitative Methods · Quantitative Biology 2026-05-27 Juergen Dietrich

This paper studies the problem of class-imbalanced graph classification, which aims at effectively classifying the graph categories in scenarios with imbalanced class distributions. While graph neural networks (GNNs) have achieved…

Machine Learning · Computer Science 2024-12-31 Wei Ju , Zhengyang Mao , Siyu Yi , Yifang Qin , Yiyang Gu , Zhiping Xiao , Jianhao Shen , Ziyue Qiao , Ming Zhang

Graph Neural Networks (GNNs) have demonstrated significant success in learning from graph-structured data across various domains. Despite their great successful, one critical challenge is often overlooked by existing works, i.e., the…

Machine Learning · Computer Science 2024-02-15 Tianxiang Zhao , Xiang Zhang , Suhang Wang

We present a novel graph Transformer generative adversarial network (GTGAN) to learn effective graph node relations in an end-to-end fashion for challenging graph-constrained architectural layout generation tasks. The proposed…

Computer Vision and Pattern Recognition · Computer Science 2024-01-17 Hao Tang , Ling Shao , Nicu Sebe , Luc Van Gool

With the growing complexity of cyberattacks targeting critical infrastructures such as water treatment networks, there is a pressing need for robust anomaly detection strategies that account for both system vulnerabilities and evolving…

Machine Learning · Computer Science 2025-08-14 Arun Vignesh Malarkkan , Haoyue Bai , Dongjie Wang , Yanjie Fu

Recently, Graph Convolutional Networks (GCNs) have proven to be a powerful mean for Computer Aided Diagnosis (CADx). This approach requires building a population graph to aggregate structural information, where the graph adjacency matrix…

Artificial Intelligence · Computer Science 2021-06-17 Hao Chen , Fuzhen Zhuang , Li Xiao , Ling Ma , Haiyan Liu , Ruifang Zhang , Huiqin Jiang , Qing He

Recent research efforts have shown the possibility to discover anticancer drug-like molecules in food from their effect on protein-protein interaction networks, opening a potential pathway to disease-beating diet design. We formulate this…

Machine Learning · Computer Science 2020-01-17 Guadalupe Gonzalez , Shunwang Gong , Ivan Laponogov , Kirill Veselkov , Michael Bronstein

International initiatives such as METABRIC (Molecular Taxonomy of Breast Cancer International Consortium) have collected several multigenomic and clinical data sets to identify the undergoing molecular processes taking place throughout the…

Machine Learning · Computer Science 2022-11-29 Teodora Reu

Graph Neural Networks (GNNs) have emerged as a powerful tool for representation learning on graphs, but they often suffer from overfitting and label noise issues, especially when the data is scarce or imbalanced. Different from the paradigm…

Machine Learning · Computer Science 2023-12-15 Yifan Li , Zhen Tan , Kai Shu , Zongsheng Cao , Yu Kong , Huan Liu