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Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Machine Learning · Statistics 2021-05-28 Pietro Bongini , Monica Bianchini , Franco Scarselli

Graph learning plays a vital role in mining and analyzing complex relationships within graph data and has been widely applied to real-world scenarios such as social, citation, and e-commerce networks. Foundation models in computer vision…

Machine Learning · Computer Science 2025-11-19 Haihong Zhao , Zhixun Li , Chenyi Zi , Aochuan Chen , Fugee Tsung , Jia Li , Jeffrey Xu Yu

Graph Neural Networks (GNNs), a generalization of deep neural networks on graph data have been widely used in various domains, ranging from drug discovery to recommender systems. However, GNNs on such applications are limited when there are…

Machine Learning · Computer Science 2021-11-09 Debmalya Mandal , Sourav Medya , Brian Uzzi , Charu Aggarwal

Deep semi-supervised learning is a fast-growing field with a range of practical applications. This paper provides a comprehensive survey on both fundamentals and recent advances in deep semi-supervised learning methods from perspectives of…

Machine Learning · Computer Science 2023-10-31 Xiangli Yang , Zixing Song , Irwin King , Zenglin Xu

Deep learning models on graphs have achieved remarkable performance in various graph analysis tasks, e.g., node classification, link prediction, and graph clustering. However, they expose uncertainty and unreliability against the…

Machine Learning · Computer Science 2022-04-06 Liang Chen , Jintang Li , Jiaying Peng , Tao Xie , Zengxu Cao , Kun Xu , Xiangnan He , Zibin Zheng , Bingzhe Wu

Graph generation is a crucial task in many fields, including network science and bioinformatics, as it enables the creation of synthetic graphs that mimic the properties of real-world networks for various applications. Graph Generative…

Machine Learning · Computer Science 2026-01-21 Salvatore Romano , Marco Grassia , Giuseppe Mangioni

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…

Large-scale "pre-train and prompt learning" paradigms have demonstrated remarkable adaptability, enabling broad applications across diverse domains such as question answering, image recognition, and multimodal retrieval. This approach fully…

Diffusion models have become a powerful family of deep generative models, with record-breaking performance in many applications. This paper first gives an overview and derivation of the basic theory of diffusion models, then reviews the…

Computation and Language · Computer Science 2023-03-15 Yuansong Zhu , Yu Zhao

As large-scale graphs become more widespread, more and more computational challenges with extracting, processing, and interpreting large graph data are being exposed. It is therefore natural to search for ways to summarize these expansive…

Machine Learning · Computer Science 2024-01-05 Nasrin Shabani , Jia Wu , Amin Beheshti , Quan Z. Sheng , Jin Foo , Venus Haghighi , Ambreen Hanif , Maryam Shahabikargar

A subgraph is constructed by using a subset of vertices and edges of a given graph. There exist many graph properties that are hereditary for subgraphs. Hence, researchers from different communities have paid a great deal of attention in…

Combinatorics · Mathematics 2023-06-06 Kai Siong Yow , Ningyi Liao , Siqiang Luo , Reynold Cheng , Chenhao Ma , Xiaolin Han

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Machine Learning · Computer Science 2024-11-13 Chenqing Hua

Graph neural networks (GNNs) are the predominant approach for graph-based machine learning. While neural networks have shown great performance at learning useful representations, they are often criticized for their limited high-level…

Machine Learning · Computer Science 2024-07-09 Markus Zopf , Francesco Alesiani

In recent years, Deep Learning methods have achieved state of the art performance in a vast range of machine learning tasks, including image classification and multilingual automatic text translation. These architectures are trained to…

Machine Learning · Computer Science 2020-12-15 Carlos Lassance

In this paper, we propose Continuous Graph Flow, a generative continuous flow based method that aims to model complex distributions of graph-structured data. Once learned, the model can be applied to an arbitrary graph, defining a…

Machine Learning · Computer Science 2019-10-01 Zhiwei Deng , Megha Nawhal , Lili Meng , Greg Mori

Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various…

Machine Learning · Computer Science 2025-02-27 Zhimeng Guo , Teng Xiao , Zongyu Wu , Charu Aggarwal , Hui Liu , Suhang Wang

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

Biomolecules · Quantitative Biology 2021-02-08 Yuemin Bian , Xiang-Qun Xie

Dynamic graph learning has gained significant attention as it offers a powerful means to model intricate interactions among entities across various real-world and scientific domains. Notably, graphs serve as effective representations for…

Machine Learning · Computer Science 2024-01-17 Sanaz Hasanzadeh Fard

Deep learning has become a popular tool for medical image analysis, but the limited availability of training data remains a major challenge, particularly in the medical field where data acquisition can be costly and subject to privacy…

Image and Video Processing · Electrical Eng. & Systems 2024-06-11 Aghiles Kebaili , Jérôme Lapuyade-Lahorgue , Su Ruan

In many domains where data are represented as graphs, learning a similarity metric among graphs is considered a key problem, which can further facilitate various learning tasks, such as classification, clustering, and similarity search.…

Machine Learning · Computer Science 2020-10-06 Guixiang Ma , Nesreen K. Ahmed , Theodore L. Willke , Philip S. Yu