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Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

Machine Learning · Computer Science 2019-03-08 Qi Liu , Miltiadis Allamanis , Marc Brockschmidt , Alexander L. Gaunt

Graphs are ubiquitous real-world data structures, and generative models that approximate distributions over graphs and derive new samples from them have significant importance. Among the known challenges in graph generation tasks,…

Machine Learning · Computer Science 2019-10-04 Wataru Kawai , Yusuke Mukuta , Tatsuya Harada

Graph generation is one of the most challenging tasks in recent years, and its core is to learn the ground truth distribution hiding in the training data. However, training data may not be available due to security concerns or unaffordable…

Discrete Mathematics · Computer Science 2025-03-11 Xiaorui Qi , Yanlong Wen , Xiaojie Yuan

Graph neural networks (GNNs) are powerful machine learning models for various graph learning tasks. Recently, the limitations of the expressive power of various GNN models have been revealed. For example, GNNs cannot distinguish some…

Machine Learning · Computer Science 2021-01-19 Ryoma Sato , Makoto Yamada , Hisashi Kashima

The degree distribution is one of the most fundamental properties used in the analysis of massive graphs. There is a large literature on graph sampling, where the goal is to estimate properties (especially the degree distribution) of a…

Social and Information Networks · Computer Science 2018-08-29 Talya Eden , Shweta Jain , Ali Pinar , Dana Ron , C. Seshadhri

Imitation Learning offers a promising approach to learn directly from data without requiring explicit models, simulations, or detailed task definitions. During inference, actions are sampled from the learned distribution and executed on the…

Robotics · Computer Science 2025-10-28 Amirreza Razmjoo , Sylvain Calinon , Michael Gienger , Fan Zhang

Graph neural networks stand as the predominant technique for graph representation learning owing to their strong expressive power, yet the performance highly depends on the availability of high-quality labels in an end-to-end manner. Thus…

Machine Learning · Computer Science 2024-11-27 Jiazheng Li , Jundong Li , Chuxu Zhang

Large-scale graphs with node attributes are increasingly common in various real-world applications. Creating synthetic, attribute-rich graphs that mirror real-world examples is crucial, especially for sharing graph data for analysis and…

Machine Learning · Computer Science 2024-10-17 Mufei Li , Eleonora Kreačić , Vamsi K. Potluru , Pan Li

This paper studies the problem of detecting anomalous graphs using a machine learning model trained on only normal graphs, which has many applications in molecule, biology, and social network data analysis. We present a self-discriminative…

Machine Learning · Computer Science 2023-10-11 Jinyu Cai , Yunhe Zhang , Jicong Fan

Graphs are fundamental mathematical structures used in various fields to represent data, signals and processes. In this paper, we propose a novel framework for learning/estimating graphs from data. The proposed framework includes (i)…

Machine Learning · Computer Science 2017-07-07 Hilmi E. Egilmez , Eduardo Pavez , Antonio Ortega

Most work on supervised learning research has focused on marginal predictions. In decision problems, joint predictive distributions are essential for good performance. Previous work has developed methods for assessing low-order predictive…

Machine Learning · Statistics 2022-03-01 Ian Osband , Zheng Wen , Seyed Mohammad Asghari , Vikranth Dwaracherla , Xiuyuan Lu , Benjamin Van Roy

Diffusions are a successful technique to sample from high-dimensional distributions. The target distribution can be either explicitly given or learnt from a collection of samples. They implement a diffusion process whose endpoint is a…

Machine Learning · Computer Science 2025-09-03 Andrea Montanari

In this paper, we try to further demonstrate that the models of random CSP instances proposed by [Xu and Li, 2000; 2003] are of theoretical and practical interest. Indeed, these models, called RB and RD, present several nice features.…

Artificial Intelligence · Computer Science 2016-08-31 Ke Xu , Frederic Boussemart , Fred Hemery , Christophe Lecoutre

Social and real-world considerations such as robustness, fairness, social welfare and multi-agent tradeoffs have given rise to multi-distribution learning paradigms, such as collaborative learning, group distributionally robust…

Machine Learning · Computer Science 2024-04-04 Nika Haghtalab , Michael I. Jordan , Eric Zhao

Generating graph structures is a challenging problem due to the diverse representations and complex dependencies among nodes. In this paper, we introduce Graph Variational Recurrent Neural Network (GraphVRNN), a probabilistic autoregressive…

Machine Learning · Computer Science 2019-10-07 Shih-Yang Su , Hossein Hajimirsadeghi , Greg Mori

Graph clustering involves the task of dividing nodes into clusters, so that the edge density is higher within clusters as opposed to across clusters. A natural, classic and popular statistical setting for evaluating solutions to this…

Machine Learning · Statistics 2016-11-17 Yudong Chen , Sujay Sanghavi , Huan Xu

Recent advances in Generative Adversarial Networks (GANs) have led to their widespread adoption for the purposes of generating high quality synthetic imagery. While capable of generating photo-realistic images, these models often produce…

Computer Vision and Pattern Recognition · Computer Science 2020-10-26 Terrance DeVries , Michal Drozdzal , Graham W. Taylor

The customizable nature of deep learning models have allowed them to be successful predictors in various disciplines. These models are often trained with respect to thousands or millions of instances for complicated problems, but the…

Machine Learning · Computer Science 2019-12-24 Drimik Roy Chowdhury , Muhammad Firmansyah Kasim

We tackle three optimization problems in which a colored graph, where each node is assigned a color, must be partitioned into colorful connected components. A component is defined as colorful if each color appears at most once. The problems…

Combinatorics · Mathematics 2025-06-11 Claudia Archetti , Martina Cerulli , Carmine Sorgente

Graph coloring involves assigning colors to the vertices of a graph such that two vertices linked by an edge receive different colors. Graph coloring problems are general models that are very useful to formulate many relevant applications…

Machine Learning · Computer Science 2020-10-27 Olivier Goudet , Béatrice Duval , Jin-Kao Hao