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Generating molecular graphs is a challenging task due to their discrete nature and the competitive objectives involved. Diffusion models have emerged as SOTA approaches in data generation across various modalities. For molecular graphs,…

Machine Learning · Computer Science 2025-01-08 Prashanth Pombala , Gerrit Grossmann , Verena Wolf

Discrete Diffusion and Flow Matching models have significantly advanced generative modeling for discrete structures, including graphs. However, the dependencies between intermediate noisy states lead to error accumulation and propagation…

Machine Learning · Computer Science 2025-06-24 Yoann Boget

Forecasting over graph-structured sensor networks demands models that capture both deterministic spatial trends and stochastic variability, while remaining efficient enough for repeated inference as new observations arrive. We propose…

Machine Learning · Computer Science 2026-04-02 Hanlin Dong , Arian Prabowo , Hao Xue , Ao Shuang , Tianyi Zhou , Flora D. Salim

We introduce Autoregressive Diffusion Models (ARDMs), a model class encompassing and generalizing order-agnostic autoregressive models (Uria et al., 2014) and absorbing discrete diffusion (Austin et al., 2021), which we show are special…

Machine Learning · Computer Science 2022-02-03 Emiel Hoogeboom , Alexey A. Gritsenko , Jasmijn Bastings , Ben Poole , Rianne van den Berg , Tim Salimans

Diffusion models achieve state-of-the-art performance in generating realistic objects and have been successfully applied to images, text, and videos. Recent work has shown that diffusion can also be defined on graphs, including graph…

Machine Learning · Computer Science 2023-02-09 Alex M. Tseng , Nathaniel Diamant , Tommaso Biancalani , Gabriele Scalia

Diffusion models form an important class of generative models today, accounting for much of the state of the art in cutting edge AI research. While numerous extensions beyond image and video generation exist, few of such approaches address…

Machine Learning · Computer Science 2025-04-30 Hao Luan , See-Kiong Ng , Chun Kai Ling

Diffusion-based generative models are a design framework that allows generating new images from processes analogous to those found in non-equilibrium thermodynamics. These models model the reversal of a physical diffusion process in which…

Artificial Intelligence · Computer Science 2023-02-21 Jordi de la Torre

Diffusion models generate high-quality synthetic data. They operate by defining a continuous-time forward process which gradually adds Gaussian noise to data until fully corrupted. The corresponding reverse process progressively "denoises"…

Over recent years, denoising diffusion generative models have come to be considered as state-of-the-art methods for synthetic data generation, especially in the case of generating images. These approaches have also proved successful in…

Machine Learning · Computer Science 2023-06-30 Stratis Limnios , Praveen Selvaraj , Mihai Cucuringu , Carsten Maple , Gesine Reinert , Andrew Elliott

In recent years, diffusion models have achieved remarkable success in various domains of artificial intelligence, such as image synthesis, super-resolution, and 3D molecule generation. However, the application of diffusion models in graph…

Machine Learning · Computer Science 2023-06-26 Run Yang , Yuling Yang , Fan Zhou , Qiang Sun

Popularized by their strong image generation performance, diffusion and related methods for generative modeling have found widespread success in visual media applications. In particular, diffusion methods have enabled new approaches to data…

Image and Video Processing · Electrical Eng. & Systems 2026-01-28 Yibo Yang , Stephan Mandt

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the…

Denoising diffusion probabilistic models are a promising new class of generative models that mark a milestone in high-quality image generation. This paper showcases their ability to sequentially generate video, surpassing prior methods in…

Computer Vision and Pattern Recognition · Computer Science 2022-12-09 Ruihan Yang , Prakhar Srivastava , Stephan Mandt

Distributed estimation and processing in networks modeled by graphs have received a great deal of interest recently, due to the benefits of decentralised processing in terms of performance and robustness to communications link failure…

Multiagent Systems · Computer Science 2016-11-29 C. T. Healy , R. C. de Lamare

Graph-based semi-supervised learning usually involves two separate stages, constructing an affinity graph and then propagating labels for transductive inference on the graph. It is suboptimal to solve them independently, as the correlation…

Computer Vision and Pattern Recognition · Computer Science 2019-02-19 Qilin Li , Senjian An , Ling Li , Wanquan Liu

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative…

Machine Learning · Statistics 2025-06-10 Grigory Bartosh , Dmitry Vetrov , Christian A. Naesseth

Diffusion models have made significant contributions to computer vision, sparking a growing interest in the community recently regarding the application of them to graph generation. Existing discrete graph diffusion models exhibit…

Machine Learning · Computer Science 2024-05-07 Xingcheng Fu , Yisen Gao , Yuecen Wei , Qingyun Sun , Hao Peng , Jianxin Li , Xianxian Li

Graph generative modelling has become an essential task due to the wide range of applications in chemistry, biology, social networks, and knowledge representation. In this work, we propose a novel framework for generating graphs by adapting…

Machine Learning · Statistics 2026-02-04 Anthony Stephenson , Ian Gallagher , Christopher Nemeth

It is challenging for generative models to learn a distribution over graphs because of the lack of permutation invariance: nodes may be ordered arbitrarily across graphs, and standard graph alignment is combinatorial and notoriously…

Social and Information Networks · Computer Science 2023-01-27 Kimia Shayestehfard , Dana Brooks , Stratis Ioannidis

We introduce a framework for joint grounded scene graph - image generation, a challenging task involving high-dimensional, multi-modal structured data. To effectively model this complex joint distribution, we adopt a factorized approach:…

Computer Vision and Pattern Recognition · Computer Science 2025-08-05 Bicheng Xu , Qi Yan , Renjie Liao , Lele Wang , Leonid Sigal