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Generative models on discrete state-spaces have a wide range of potential applications, particularly in the domain of natural sciences. In continuous state-spaces, controllable and flexible generation of samples with desired properties has…

Machine Learning · Computer Science 2025-03-27 Hunter Nisonoff , Junhao Xiong , Stephan Allenspach , Jennifer Listgarten

Classifier-Free Guidance (CFG) is a widely used technique for conditional generation and improving sample quality in continuous diffusion models, and its extensions to discrete diffusion has recently started to be investigated. In order to…

Machine Learning · Computer Science 2026-03-04 Kevin Rojas , Ye He , Chieh-Hsin Lai , Yuhta Takida , Yuki Mitsufuji , Molei Tao

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…

Machine Learning · Computer Science 2024-11-11 Xiaoyang Hou , Tian Zhu , Milong Ren , Dongbo Bu , Xin Gao , Chunming Zhang , Shiwei Sun

Guided or controlled data generation with diffusion models\blfootnote{Partial preliminary results of this work appeared in International Conference on Machine Learning 2025 \citep{li2025provable}.} has become a cornerstone of modern…

Machine Learning · Statistics 2025-12-05 Yuchen Jiao , Yuxin Chen , Gen Li

Classifier-free guidance has become a staple for conditional generation with denoising diffusion models. However, a comprehensive understanding of classifier-free guidance is still missing. In this work, we carry out an empirical study to…

Computer Vision and Pattern Recognition · Computer Science 2025-11-25 Xiaoming Zhao , Alexander G. Schwing

Classifier-Free Guidance (CFG) has emerged as a central approach for enhancing semantic alignment in flow-based diffusion models. In this paper, we explore a unified framework called CFG-Ctrl, which reinterprets CFG as a control applied to…

Computer Vision and Pattern Recognition · Computer Science 2026-03-12 Hanyang Wang , Yiyang Liu , Jiawei Chi , Fangfu Liu , Ran Xue , Yueqi Duan

Classifier-Free Guidance (CFG) is widely used to improve conditional fidelity in diffusion models, but its impact on sampling dynamics remains poorly understood. Prior studies, often restricted to unimodal conditional distributions or…

Machine Learning · Computer Science 2026-02-19 Cheng Jin , Qitan Shi , Yuantao Gu

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

Deep generative models provide a promising approach to de novo 3D peptide design. Most of them jointly model the distributions of peptide's position, orientation, and conformation, attempting to simultaneously converge to the target pocket.…

Quantitative Methods · Quantitative Biology 2025-11-04 Dengdeng Huang , Shikui Tu

Guidance in conditional diffusion generation is of great importance for sample quality and controllability. However, existing guidance schemes are to be desired. On one hand, mainstream methods such as classifier guidance and…

Machine Learning · Computer Science 2023-10-18 Jiajun Ma , Tianyang Hu , Wenjia Wang , Jiacheng Sun

Advancements in diffusion models have significantly improved video quality, directing attention to fine-grained controllability. However, many existing methods depend on fine-tuning large-scale video models for specific tasks, which becomes…

Computer Vision and Pattern Recognition · Computer Science 2026-03-04 Sangwon Jang , Taekyung Ki , Jaehyeong Jo , Jaehong Yoon , Soo Ye Kim , Zhe Lin , Sung Ju Hwang

Generative modeling has emerged as a powerful paradigm for representation learning, but its direct applicability to challenging fields like medical imaging remains limited: mere generation, without task alignment, fails to provide a robust…

Machine Learning · Computer Science 2025-10-28 Luca Caldera , Giacomo Bottacini , Lara Cavinato

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

Deep generative models, such as diffusion models, have shown promising progress in image generation and audio generation via simplified continuity assumptions. However, the development of generative modeling techniques for generating…

Computer Vision and Pattern Recognition · Computer Science 2025-10-30 Wenhao Zheng , Chenwei Sun , Wenbo Zhang , Jiancheng Lv , Xianggen Liu

Training-free guided generation is a widely used and powerful technique that allows the end user to exert further control over the generative process of flow/diffusion models. Generally speaking, two families of techniques have emerged for…

Machine Learning · Computer Science 2025-05-20 Zander W. Blasingame , Chen Liu

Video motion transfer aims to generate a target video that inherits motion patterns from a source video while rendering new scenes. Existing training-free approaches focus on constructing motion guidance based on the intermediate outputs of…

Computer Vision and Pattern Recognition · Computer Science 2026-03-18 Zhen Wang , Youcan Xu , Jun Xiao , Long Chen

Computational fluid dynamics (CFD) provides high-fidelity simulations of fluid flows but remains computationally expensive for many-query applications. In recent years deep learning (DL) has been used to construct data-driven fluid-dynamic…

Machine Learning · Computer Science 2026-04-13 David Ramos , Lucas Lacasa , Fermín Gutiérrez , Eusebio Valero , Gonzalo Rubio

Adding additional control to pretrained diffusion models has become an increasingly popular research area, with extensive applications in computer vision, reinforcement learning, and AI for science. Recently, several studies have proposed…

Machine Learning · Computer Science 2024-05-30 Yifei Shen , Xinyang Jiang , Yezhen Wang , Yifan Yang , Dongqi Han , Dongsheng Li

Classifier-Free Guidance (CFG) is a cornerstone of modern conditional diffusion models, yet its reliance on the fixed or heuristic dynamic guidance weight is predominantly empirical and overlooks the inherent dynamics of the diffusion…

Machine Learning · Computer Science 2026-05-21 Jiayang Gao , Tianyi Zheng , Jiayang Zou , Fengxiang Yang , Shice Liu , Luyao Fan , Zheyu Zhang , Hao Zhang , Jinwei Chen , Peng-Tao Jiang , Bo Li , Jia Wang

Flow matching has shown state-of-the-art performance in various generative tasks, ranging from image generation to decision-making, where generation under energy guidance (abbreviated as guidance in the following) is pivotal. However, the…

Machine Learning · Computer Science 2025-05-27 Ruiqi Feng , Chenglei Yu , Wenhao Deng , Peiyan Hu , Tailin Wu