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Classifier guidance is a recently introduced method to trade off mode coverage and sample fidelity in conditional diffusion models post training, in the same spirit as low temperature sampling or truncation in other types of generative…

Machine Learning · Computer Science 2022-07-27 Jonathan Ho , Tim Salimans

Guidance serves as a key concept in diffusion models, yet its effectiveness is often limited by the need for extra data annotation or classifier pretraining. That is why guidance was harnessed from self-supervised learning backbones, like…

Computer Vision and Pattern Recognition · Computer Science 2023-12-15 Vincent Tao Hu , Yunlu Chen , Mathilde Caron , Yuki M. Asano , Cees G. M. Snoek , Bjorn Ommer

We introduce a novel resampling criterion using lift scores, for improving compositional generation in diffusion models. By leveraging the lift scores, we evaluate whether generated samples align with each single condition and then compose…

Machine Learning · Computer Science 2025-05-27 Chenning Yu , Sicun Gao

Classifier-Free Guidance (CFG), which combines the conditional and unconditional score functions with two coefficients summing to one, serves as a practical technique for diffusion model sampling. Theoretically, however, denoising with CFG…

Computer Vision and Pattern Recognition · Computer Science 2025-10-02 Mengfei Xia , Nan Xue , Yujun Shen , Ran Yi , Tieliang Gong , Yong-Jin Liu

While text-to-video diffusion models have made significant strides, many still face challenges in generating videos with temporal consistency. Within diffusion frameworks, guidance techniques have proven effective in enhancing output…

Computer Vision and Pattern Recognition · Computer Science 2025-03-25 Hyelin Nam , Jaemin Kim , Dohun Lee , Jong Chul Ye

Diffusion models have demonstrated remarkable capabilities in generating high-quality samples and enhancing performance across diverse domains through Classifier-Free Guidance (CFG). However, the quality of generated samples is highly…

Computer Vision and Pattern Recognition · Computer Science 2025-08-21 Ao Chen , Lihe Ding , Tianfan Xue

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

Generating large-scale, physically consistent AC Optimal Power Flow (ACOPF) datasets is essential for modern data-driven power system applications. The central challenge lies in balancing solution accuracy with computational efficiency.…

Systems and Control · Electrical Eng. & Systems 2026-02-04 Shashank Shekhar , Abhinav Karn , Kris Keshav , Shivam Bansal , Parikshit Pareek

Text-conditioned molecular generation aims to translate natural-language descriptions into chemical structures, enabling scientists to specify functional groups, scaffolds, and physicochemical constraints without handcrafted rules.…

Machine Learning · Computer Science 2025-11-18 Lingxiao Li , Haobo Zhang , Bin Chen , Jiayu Zhou

We propose an efficient framework for amortized conditional inference by leveraging exact conditional score-guided diffusion models to train a non-reversible neural network as a conditional generative model. Traditional normalizing flow…

Computational Engineering, Finance, and Science · Computer Science 2025-06-24 Zezhong Zhang , Caroline Tatsuoka , Dongbin Xiu , Guannan Zhang

Classifier-free guidance (CFG) is a cornerstone of text-to-image diffusion models, yet its effectiveness is limited by the use of static guidance scales. This "one-size-fits-all" approach fails to adapt to the diverse requirements of…

Diffusion models have demonstrated empirical successes in various applications and can be adapted to task-specific needs via guidance. This paper studies a form of gradient guidance for adapting a pre-trained diffusion model towards…

Machine Learning · Statistics 2024-10-17 Yingqing Guo , Hui Yuan , Yukang Yang , Minshuo Chen , Mengdi Wang

The conformational landscape of proteins is crucial to understanding their functionality in complex biological processes. Traditional physics-based computational methods, such as molecular dynamics (MD) simulations, suffer from rare event…

Biomolecules · Quantitative Biology 2024-09-25 Yan Wang , Lihao Wang , Yuning Shen , Yiqun Wang , Huizhuo Yuan , Yue Wu , Quanquan Gu

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

Probabilistic super-resolution of high-dimensional spatial fields using diffusion models is often computationally prohibitive due to the cost of operating directly in pixel space. We propose PODiff, a structured conditional generative…

Machine Learning · Computer Science 2026-05-06 Onkar Jadhav , Tim French , Matthew Rayson , Nicole L. Jones

Structure-based drug design (SBDD) aims to generate ligands that bind strongly and specifically to target protein pockets. Recent diffusion models have advanced SBDD by capturing the distributions of atomic positions and types, yet they…

Machine Learning · Computer Science 2026-02-11 Yue Jian , Curtis Wu , Danny Reidenbach , Aditi S. Krishnapriyan

Score-based diffusion models have emerged as effective approaches for both conditional and unconditional generation. Still conditional generation is based on either a specific training of a conditional model or classifier guidance, which…

Machine Learning · Computer Science 2024-12-25 Davide Scassola , Sebastiano Saccani , Ginevra Carbone , Luca Bortolussi

We tackle the common challenge of inter-concept visual confusion in compositional concept generation using text-guided diffusion models (TGDMs). It becomes even more pronounced in the generation of customized concepts, due to the scarcity…

Computer Vision and Pattern Recognition · Computer Science 2024-05-14 Wang Lin , Jingyuan Chen , Jiaxin Shi , Yichen Zhu , Chen Liang , Junzhong Miao , Tao Jin , Zhou Zhao , Fei Wu , Shuicheng Yan , Hanwang Zhang

Effective generation of molecular structures, or new chemical entities, that bind to target proteins is crucial for lead identification and optimization in drug discovery. Despite advancements in atom- and motif-wise deep learning models…

Machine Learning · Computer Science 2025-03-04 Guanlue Li , Chenran Jiang , Ziqi Gao , Yu Liu , Chenyang Liu , Jiean Chen , Yong Huang , Jia Li

Diffusion models have demonstrated remarkable progress in image generation quality, especially when guidance is used to control the generative process. However, guidance requires a large amount of image-annotation pairs for training and is…

Computer Vision and Pattern Recognition · Computer Science 2023-11-28 Vincent Tao Hu , David W Zhang , Yuki M. Asano , Gertjan J. Burghouts , Cees G. M. Snoek