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Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely adopted due to the discrete nature of 2D molecular graphs,…

Artificial Intelligence · Computer Science 2026-02-20 Hojung Jung , Rodrigo Hormazabal , Jaehyeong Jo , Youngrok Park , Kyunggeun Roh , Se-Young Yun , Sehui Han , Dae-Woong Jeong

We present an novel framework for efficiently and effectively extending the powerful continuous diffusion processes to discrete modeling. Previous approaches have suffered from the discrepancy between discrete data and continuous modeling.…

Machine Learning · Computer Science 2024-10-31 Yuxuan Gu , Xiaocheng Feng , Lei Huang , Yingsheng Wu , Zekun Zhou , Weihong Zhong , Kun Zhu , Bing Qin

We study masked discrete diffusion models with classifier-free guidance (CFG). Assuming no score error nor discretization error, we derive an explicit solution to the guided reverse dynamics, so that how guidance influences the sampling…

Machine Learning · Statistics 2025-06-13 He Ye , Rojas Kevin , Tao Molei

Diffusion models have emerged as a powerful framework for generative modeling, with guidance techniques playing a crucial role in enhancing sample quality. Despite their empirical success, a comprehensive theoretical understanding of the…

Machine Learning · Statistics 2025-05-05 Gen Li , Yuchen Jiao

Classifier-free guidance (CFG) is a widely used technique for improving the perceptual quality of samples from conditional diffusion models. It operates by linearly combining conditional and unconditional score estimates using a guidance…

Machine Learning · Computer Science 2025-10-02 Alexandre Galashov , Ashwini Pokle , Arnaud Doucet , Arthur Gretton , Mauricio Delbracio , Valentin De Bortoli

Classifier-free guidance is an effective sampling technique in diffusion models that has been widely adopted. The main idea is to extrapolate the model in the direction of text guidance and away from null-text guidance. In this paper, we…

Computer Vision and Pattern Recognition · Computer Science 2023-08-07 Jing Zhao , Heliang Zheng , Chaoyue Wang , Long Lan , Wanrong Huang , Wenjing Yang

With the growing interest in foundation models for brain signals, graph-based pretraining has emerged as a promising paradigm for learning transferable representations from connectome data. However, existing contrastive and masked…

Machine Learning · Computer Science 2026-03-10 Xinxu Wei , Rong Zhou , Lifang He , Yu Zhang

Diffusion models are capable of generating impressive images conditioned on text descriptions, and extensions of these models allow users to edit images at a relatively coarse scale. However, the ability to precisely edit the layout,…

Computer Vision and Pattern Recognition · Computer Science 2024-02-01 Daniel Geng , Andrew Owens

Classifier-free guided diffusion models have recently been shown to be highly effective at high-resolution image generation, and they have been widely used in large-scale diffusion frameworks including DALLE-2, Stable Diffusion and Imagen.…

Computer Vision and Pattern Recognition · Computer Science 2023-04-14 Chenlin Meng , Robin Rombach , Ruiqi Gao , Diederik P. Kingma , Stefano Ermon , Jonathan Ho , Tim Salimans

The recent wave of large-scale text-to-image diffusion models has dramatically increased our text-based image generation abilities. These models can generate realistic images for a staggering variety of prompts and exhibit impressive…

Machine Learning · Computer Science 2023-09-14 Alexander C. Li , Mihir Prabhudesai , Shivam Duggal , Ellis Brown , Deepak Pathak

Diffusion models are generative models that have shown significant advantages compared to other generative models in terms of higher generation quality and more stable training. However, the computational need for training diffusion models…

Computer Vision and Pattern Recognition · Computer Science 2023-07-06 Gulcin Baykal , Halil Faruk Karagoz , Taha Binhuraib , Gozde Unal

Diffusion models generate high-dimensional data such as images by learning a process that gradually removes noise from corrupted data. Recent studies have shown that the backward dynamics of diffusion models exhibit two characteristic…

Statistical Mechanics · Physics 2026-04-14 Tomoei Takahashi , Takashi Takahashi , Yoshiyuki Kabashima

Classifier-free Guidance (CFG) is a widely used technique in modern diffusion models for enhancing sample quality and prompt adherence. However, through an empirical analysis on Gaussian mixture modeling with a closed-form solution, we…

Computer Vision and Pattern Recognition · Computer Science 2026-03-05 Chubin Chen , Jiashu Zhu , Xiaokun Feng , Nisha Huang , Chen Zhu , Meiqi Wu , Fangyuan Mao , Jiahong Wu , Xiangxiang Chu , Xiu Li

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

Diffusion models have shown remarkable performance on many generative tasks. Despite recent success, most diffusion models are restricted in that they only allow linear transformation of the data distribution. In contrast, broader family of…

Machine Learning · Computer Science 2024-06-04 Grigory Bartosh , Dmitry Vetrov , Christian A. Naesseth

Due to the ease of training, ability to scale, and high sample quality, diffusion models (DMs) have become the preferred option for generative modeling, with numerous pre-trained models available for a wide variety of datasets. Containing…

Machine Learning · Computer Science 2024-01-17 Weijian Luo , Tianyang Hu , Shifeng Zhang , Jiacheng Sun , Zhenguo Li , Zhihua Zhang

Classifier-free guidance (CFG) has become the standard method for enhancing the quality of conditional diffusion models. However, employing CFG requires either training an unconditional model alongside the main diffusion model or modifying…

Machine Learning · Computer Science 2025-06-04 Seyedmorteza Sadat , Manuel Kansy , Otmar Hilliges , Romann M. Weber

The paradigm shift toward structure-driven molecule generation has been propelled by advances in deep generative models, such as variational auto-encoders and diffusion models. However, these generative models for molecular design remain…

Machine Learning · Computer Science 2026-04-17 Peidong Liu , Wenbo Zhang , Wei Ju , Jiancheng Lv , Xianggen Liu

Open-source pre-trained models hold great potential for diverse applications, but their utility declines when their training data is unavailable. Data-Free Image Synthesis (DFIS) aims to generate images that approximate the learned data…

Computer Vision and Pattern Recognition · Computer Science 2025-06-19 Yujin Kim , Hyunsoo Kim , Hyunwoo J. Kim , Suhyun Kim

Image generation using diffusion models have demonstrated outstanding learning capabilities, effectively capturing the full distribution of the training dataset. They are known to generate wide variations in sampled images, albeit with a…

Computer Vision and Pattern Recognition · Computer Science 2024-11-26 Rahul Shenoy , Zhihong Pan , Kaushik Balakrishnan , Qisen Cheng , Yongmoon Jeon , Heejune Yang , Jaewon Kim