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Recent works on representation learning for graph structured data predominantly focus on learning distributed representations of graph substructures such as nodes and subgraphs. However, many graph analytics tasks such as graph…

Artificial Intelligence · Computer Science 2017-07-18 Annamalai Narayanan , Mahinthan Chandramohan , Rajasekar Venkatesan , Lihui Chen , Yang Liu , Shantanu Jaiswal

The topological (or graph) structures of real-world networks are known to be predictive of multiple dynamic properties of the networks. Conventionally, a graph structure is represented using an adjacency matrix or a set of hand-crafted…

Social and Information Networks · Computer Science 2016-10-21 Cheng Li , Xiaoxiao Guo , Qiaozhu Mei

Topological data analysis and its main method, persistent homology, provide a toolkit for computing topological information of high-dimensional and noisy data sets. Kernels for one-parameter persistent homology have been established to…

Machine Learning · Computer Science 2019-06-06 René Corbet , Ulderico Fugacci , Michael Kerber , Claudia Landi , Bei Wang

This paper introduces a cutting-edge method for enhancing recommender systems through the integration of generative self-supervised learning (SSL) with a Residual Graph Transformer. Our approach emphasizes the importance of superior data…

Information Retrieval · Computer Science 2025-04-16 Eya Mhedhbi , Youssef Mourchid , Alice Othmani

Given the ubiquitous existence of graph-structured data, learning the representations of nodes for the downstream tasks ranging from node classification, link prediction to graph classification is of crucial importance. Regarding missing…

Machine Learning · Computer Science 2022-04-21 Bisheng Li , Min Zhou , Shengzhong Zhang , Menglin Yang , Defu Lian , Zengfeng Huang

Graph Neural Networks (GNNs) have become the standard for graph representation learning but remain vulnerable to structural perturbations. We propose a novel framework that integrates persistent homology features with stability…

Machine Learning · Computer Science 2025-12-17 Jelena Losic

With the growing adoption of AI-based systems across everyday life, the need to understand their decision-making mechanisms is correspondingly increasing. The level at which we can trust the statistical inferences made from AI-based…

Machine Learning · Statistics 2024-04-15 Adam Spannaus , Heidi A. Hanson , Lynne Penberthy , Georgia Tourassi

Deep neural networks are widely used prediction algorithms whose performance often improves as the number of weights increases, leading to over-parametrization. We consider a two-layered neural network whose first layer is frozen while the…

Machine Learning · Computer Science 2023-04-10 Roman Worschech , Bernd Rosenow

Graph Neural Networks (GNNs) and Graph Transformers (GTs) are now a fundamental paradigm for graph learning, combining the representation-learning capabilities of deep models with the sample efficiency induced by their inductive biases.…

Machine Learning · Computer Science 2026-05-19 Stefano Carotti , Marco Pacini , Alessio Gravina , Davide Bacciu , Bruno Lepri , Sebastiano Bontorin

Searching for a path between two nodes in a graph is one of the most well-studied and fundamental problems in computer science. In numerous domains such as robotics, AI, or biology, practitioners develop search heuristics to accelerate…

Machine Learning · Computer Science 2023-01-12 Michal Pándy , Weikang Qiu , Gabriele Corso , Petar Veličković , Rex Ying , Jure Leskovec , Pietro Liò

In this paper we propose an end-to-end learnable approach that detects static urban objects from multiple views, re-identifies instances, and finally assigns a geographic position per object. Our method relies on a Graph Neural Network…

Computer Vision and Pattern Recognition · Computer Science 2020-03-25 Ahmed Samy Nassar , Stefano D'Aronco , Sébastien Lefèvre , Jan D. Wegner

We propose an approach to learning with graph-structured data in the problem domain of graph classification. In particular, we present a novel type of readout operation to aggregate node features into a graph-level representation. To this…

Machine Learning · Computer Science 2021-05-18 Christoph D. Hofer , Florian Graf , Bastian Rieck , Marc Niethammer , Roland Kwitt

Graph class-incremental learning (GCIL) allows graph neural networks (GNNs) to adapt to evolving graph analytical tasks by incrementally learning new class knowledge while retaining knowledge of old classes. Existing GCIL methods primarily…

Machine Learning · Computer Science 2025-07-24 Jiazhen Chen , Zheng Ma , Sichao Fu , Mingbin Feng , Tony S. Wirjanto , Weihua Ou

Generative Adversarial Imitation Learning (GAIL) is a powerful and practical approach for learning sequential decision-making policies. Different from Reinforcement Learning (RL), GAIL takes advantage of demonstration data by experts (e.g.,…

Machine Learning · Computer Science 2020-01-14 Minshuo Chen , Yizhou Wang , Tianyi Liu , Zhuoran Yang , Xingguo Li , Zhaoran Wang , Tuo Zhao

Graphs have a superior ability to represent relational data, like chemical compounds, proteins, and social networks. Hence, graph-level learning, which takes a set of graphs as input, has been applied to many tasks including comparison,…

Machine Learning · Computer Science 2023-05-26 Zhenyu Yang , Ge Zhang , Jia Wu , Jian Yang , Quan Z. Sheng , Shan Xue , Chuan Zhou , Charu Aggarwal , Hao Peng , Wenbin Hu , Edwin Hancock , Pietro Liò

The identification of drug-target binding affinity (DTA) has attracted increasing attention in the drug discovery process due to the more specific interpretation than binary interaction prediction. Recently, numerous deep learning-based…

Machine Learning · Computer Science 2022-03-23 Zhaoyang Chu , Shichao Liu , Wen Zhang

In this paper, we introduce proximal gradient temporal difference learning, which provides a principled way of designing and analyzing true stochastic gradient temporal difference learning algorithms. We show how gradient TD (GTD)…

Machine Learning · Computer Science 2020-06-09 Bo Liu , Ian Gemp , Mohammad Ghavamzadeh , Ji Liu , Sridhar Mahadevan , Marek Petrik

Graph representation learning (GRL) has emerged as a pivotal field that has contributed significantly to breakthroughs in various fields, including biomedicine. The objective of this survey is to review the latest advancements in GRL…

Machine Learning · Computer Science 2024-01-25 Fang Li , Yi Nian , Zenan Sun , Cui Tao

Drug addiction or drug overdose is a global public health crisis, and the design of anti-addiction drugs remains a major challenge due to intricate mechanisms. Since experimental drug screening and optimization are too time-consuming and…

Biomolecules · Quantitative Biology 2022-12-06 Zhu Zailiang , Dou Bozheng , Cao Yukang , Jiang Jian , Zhu Yueying , Chen Dong , Feng Hongsong , Liu Jie , Zhang Bengong , Zhou Tianshou , Wei Guowei

We present a machine learning approach that leverages persistent homology to classify bacterial flagellar motors into two functional states: rotated and stalled. By embedding protein structural data into a topological framework, we extract…

Biomolecules · Quantitative Biology 2025-12-19 Zakaria Lamine , Abdelatif Hafid , Mohamed Rahouti