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We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding…

Machine Learning · Computer Science 2021-04-12 Joshua Mitton , Hans M. Senn , Klaas Wynne , Roderick Murray-Smith

Graph generation is an extremely important task, as graphs are found throughout different areas of science and engineering. In this work, we focus on the modern equivalent of the Erdos-Renyi random graph model: the graph variational…

Machine Learning · Computer Science 2020-02-19 Daniel Flam-Shepherd , Tony Wu , Alan Aspuru-Guzik

We present an approach to synthesizing new graph structures from empirically specified distributions. The generative model is an auto-decoder that learns to synthesize graphs from latent codes. The graph synthesis model is learned jointly…

Machine Learning · Computer Science 2020-06-05 Sohil Atul Shah , Vladlen Koltun

Autoencoders are effective deep learning models that can function as generative models and learn latent representations for downstream tasks. The use of graph autoencoders - with both encoder and decoder implemented as message passing…

Machine Learning · Computer Science 2025-03-04 Magnus Cunow , Gerrit Großmann

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Chemical Physics · Physics 2021-02-12 Navid Shervani-Tabar , Nicholas Zabaras

Recently, there has been a surge of interest in employing neural networks for graph generation, a fundamental statistical learning problem with critical applications like molecule design and community analysis. However, most approaches…

Machine Learning · Computer Science 2024-07-31 Yunhui Jang , Seul Lee , Sungsoo Ahn

Graph clustering, aiming to partition nodes of a graph into various groups via an unsupervised approach, is an attractive topic in recent years. To improve the representative ability, several graph auto-encoder (GAE) models, which are based…

Machine Learning · Computer Science 2021-03-16 Hongyuan Zhang , Rui Zhang , Xuelong Li

Generative models of graphs are well-known, but many existing models are limited in scalability and expressivity. We present a novel sequential graphical variational autoencoder operating directly on graphical representations of data. In…

Machine Learning · Computer Science 2019-12-18 Bowen Jing , Ethan A. Chi , Jillian Tang

Scene graphs provide a rich, structured representation of a scene by encoding the entities (objects) and their spatial relationships in a graphical format. This representation has proven useful in several tasks, such as question answering,…

Computer Vision and Pattern Recognition · Computer Science 2022-12-01 Sanjoy Kundu , Sathyanarayanan N. Aakur

Graph representation learning models aim to represent the graph structure and its features into low-dimensional vectors in a latent space, which can benefit various downstream tasks, such as node classification and link prediction. Due to…

Machine Learning · Computer Science 2023-04-27 Thanh Sang Nguyen , Jooho Lee , Van Thuy Hoang , O-Joun Lee

Graphs are a fundamental abstraction for modeling relational data. However, graphs are discrete and combinatorial in nature, and learning representations suitable for machine learning tasks poses statistical and computational challenges. In…

Machine Learning · Statistics 2019-05-16 Aditya Grover , Aaron Zweig , Stefano Ermon

Generative models of graph structure have applications in biology and social sciences. The state of the art is GraphRNN, which decomposes the graph generation process into a series of sequential steps. While effective for modest sizes, it…

Machine Learning · Computer Science 2019-10-18 Tony Duan , Juho Lee

Graph representation learning is a fundamental research issue and benefits a wide range of applications on graph-structured data. Conventional artificial neural network-based methods such as graph neural networks (GNNs) and variational…

Neural and Evolutionary Computing · Computer Science 2022-11-04 Hanxuan Yang , Ruike Zhang , Qingchao Kong , Wenji Mao

Recently, transformers have shown promising performance in learning graph representations. However, there are still some challenges when applying transformers to real-world scenarios due to the fact that deep transformers are hard to train…

Machine Learning · Computer Science 2022-05-13 Sixiao Zhang , Hongxu Chen , Haoran Yang , Xiangguo Sun , Philip S. Yu , Guandong Xu

Despite advances in generative methods, accurately modeling the distribution of graphs remains a challenging task primarily because of the absence of predefined or inherent unique graph representation. Two main strategies have emerged to…

Machine Learning · Computer Science 2024-01-31 Yoann Boget , Magda Gregorova , Alexandros Kalousis

Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

Machine Learning · Computer Science 2019-09-09 Bidisha Samanta , Abir De , Gourhari Jana , Pratim Kumar Chattaraj , Niloy Ganguly , Manuel Gomez-Rodriguez

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

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

We introduce U-shaped encoder-decoder graph neural networks (U-GNNs) for stochastic graph signal generation using denoising diffusion processes. The architecture learns node features at different resolutions with skip connections between…

Machine Learning · Computer Science 2025-09-23 Yigit Berkay Uslu , Samar Hadou , Sergio Rozada , Shirin Saeedi Bidokhti , Alejandro Ribeiro

Diffusion models have established themselves as state-of-the-art generative models across various data modalities, including images and videos, due to their ability to accurately approximate complex data distributions. Unlike traditional…

Machine Learning · Computer Science 2025-10-23 Daniel Wesego
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