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We introduce Spectral Guidance, a framework for controlling diffusion models by leveraging the intrinsic geometry of the generative process. As data is progressively corrupted by noise, only a small number of features remain informative for…

Machine Learning · Computer Science 2026-05-29 Gabriel Moreira , Manuel Marques , João Paulo Costeira , Chenyan Xiong

Diffusion models have emerged as a pivotal advancement in generative models, setting new standards to the quality of the generated instances. In the current paper we aim to underscore a discrepancy between conventional training methods and…

Machine Learning · Computer Science 2023-11-03 Niket Patel , Luis Salamanca , Luis Barba

Diffusion models have emerged as powerful generative models for graph generation, yet their use for conditional graph generation remains a fundamental challenge. In particular, guiding diffusion models on graphs under arbitrary reward…

Machine Learning · Computer Science 2025-05-27 Victor M. Tenorio , Nicolas Zilberstein , Santiago Segarra , Antonio G. Marques

Diffusion-based text-to-image generation models like GLIDE and DALLE-2 have gained wide success recently for their superior performance in turning complex text inputs into images of high quality and wide diversity. In particular, they are…

Computer Vision and Pattern Recognition · Computer Science 2022-11-16 Zhihong Pan , Xin Zhou , Hao Tian

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and,…

Biomolecules · Quantitative Biology 2024-07-17 Leo Klarner , Tim G. J. Rudner , Garrett M. Morris , Charlotte M. Deane , Yee Whye Teh

Scene graphs (SGs) represent objects and their relationships as structured graphs, enabling applications in image generation, robotics, and 3D understanding. Recent work suggests that conditioning image generation on scene graphs improves…

Computer Vision and Pattern Recognition · Computer Science 2026-05-12 Rajalaxmi Rajagopalan , Romit Roy Choudhury

Despite the recent advancements, conditional image generation still faces challenges of cost, generalizability, and the need for task-specific training. In this paper, we propose Manifold Preserving Guided Diffusion (MPGD), a training-free…

Most existing cross-modal generative methods based on diffusion models use guidance to provide control over the latent space to enable conditional generation across different modalities. Such methods focus on providing guidance through…

Machine Learning · Computer Science 2023-05-31 Zizhao Hu , Mohammad Rostami

The primary axes of interest in image-generating diffusion models are image quality, the amount of variation in the results, and how well the results align with a given condition, e.g., a class label or a text prompt. The popular…

Computer Vision and Pattern Recognition · Computer Science 2024-12-20 Tero Karras , Miika Aittala , Tuomas Kynkäänniemi , Jaakko Lehtinen , Timo Aila , Samuli Laine

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii)…

Machine Learning · Computer Science 2025-03-12 Yuchen Shen , Chenhao Zhang , Sijie Fu , Chenghui Zhou , Newell Washburn , Barnabás Póczos

Discrete diffusion models (DMs) have achieved strong performance in language and other discrete domains, offering a compelling alternative to autoregressive modeling. Yet this performance typically depends on large training datasets,…

Machine Learning · Computer Science 2026-04-16 Julian Kleutgens , Claudio Battiloro , Lingkai Kong , Benjamin Grewe , Francesca Dominici , Mauricio Tec

Guiding unconditional diffusion models typically requires either retraining with conditional inputs or per-step gradient computations (e.g., classifier-based guidance), both of which incur substantial computational overhead. We present a…

Machine Learning · Computer Science 2026-02-13 Qingsong Wang , Mikhail Belkin , Yusu Wang

Graph generation is a critical yet challenging task, as empirical analyses require a deep understanding of complex, non-Euclidean structures. Diffusion models have recently made significant advances in graph generation, but these models are…

Machine Learning · Computer Science 2026-03-13 Yiming Huang , Tolga Birdal

Masked diffusion models have emerged as a powerful framework for text and multimodal generation. However, their sampling procedure updates multiple tokens simultaneously and treats generated tokens as immutable, which may lead to error…

Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current…

Biomolecules · Quantitative Biology 2025-01-07 Sirine Ayadi , Leon Hetzel , Johanna Sommer , Fabian Theis , Stephan Günnemann

We introduce segmentation-free guidance, a novel method designed for text-to-image diffusion models like Stable Diffusion. Our method does not require retraining of the diffusion model. At no additional compute cost, it uses the diffusion…

Computer Vision and Pattern Recognition · Computer Science 2024-07-09 Kambiz Azarian , Debasmit Das , Qiqi Hou , Fatih Porikli

Diffusion models (DMs) are a class of generative machine learning methods that sample a target distribution by transforming samples of a trivial (often Gaussian) distribution using a learned stochastic differential equation. In standard…

Statistical Mechanics · Physics 2024-08-15 Luke Causer , Grant M. Rotskoff , Juan P. Garrahan

Recently, conditional diffusion models have gained popularity in numerous applications due to their exceptional generation ability. However, many existing methods are training-required. They need to train a time-dependent classifier or a…

Computer Vision and Pattern Recognition · Computer Science 2023-03-20 Jiwen Yu , Yinhuai Wang , Chen Zhao , Bernard Ghanem , Jian Zhang

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as…

Machine Learning · Computer Science 2025-02-14 Liang Wang , Chao Song , Zhiyuan Liu , Yu Rong , Qiang Liu , Shu Wu , Liang Wang

Diffusion models benefit from instillation of task-specific information into the score function to steer the sample generation towards desired properties. Such information is coined as guidance. For example, in text-to-image synthesis, text…

Machine Learning · Computer Science 2024-03-05 Yuchen Wu , Minshuo Chen , Zihao Li , Mengdi Wang , Yuting Wei