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3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding,…

Proper guidance strategies are essential to achieve high-quality generation results without retraining diffusion and flow-based text-to-image models. Existing guidance either requires specific training or strong inductive biases of…

Computer Vision and Pattern Recognition · Computer Science 2025-09-29 Tiancheng Li , Weijian Luo , Zhiyang Chen , Liyuan Ma , Guo-Jun Qi

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled…

Machine Learning · Computer Science 2024-07-23 Heli Ben-Hamu , Omri Puny , Itai Gat , Brian Karrer , Uriel Singer , Yaron Lipman

Controlled generation with pre-trained Diffusion and Flow Matching models has vast applications. One strategy for guiding ODE-based generative models is through optimizing a target loss $R(x_1)$ while staying close to the prior…

Machine Learning · Computer Science 2025-03-11 Luran Wang , Chaoran Cheng , Yizhen Liao , Yanru Qu , Ge Liu

Flow-based generative models provide strong unconditional priors for inverse problems, but guiding their dynamics for conditional generation remains challenging. Recent work casts training-free conditional generation in flow models as an…

Image and Video Processing · Electrical Eng. & Systems 2026-02-02 George Webber , Alexander Denker , Riccardo Barbano , Andrew J Reader

Classifier-Free Guidance (CFG) is an essential component of text-to-image diffusion models, and understanding and advancing its operational mechanisms remains a central focus of research. Existing approaches stem from divergent theoretical…

Computer Vision and Pattern Recognition · Computer Science 2025-10-27 Kaibo Wang , Jianda Mao , Tong Wu , Yang Xiang

In generative modeling, we often wish to produce samples that maximize a user-specified reward such as aesthetic quality or alignment with human preferences, a problem known as \textit{guidance}. Despite their widespread use, existing…

Machine Learning · Computer Science 2026-05-21 Jerry Y. Huang , Justin Lin , Sheel Shah , Kartik Nair , Nicholas M. Boffi

The generation of high-quality, diverse, and prompt-aligned images is a central goal in image-generating diffusion models. The popular classifier-free guidance (CFG) approach improves quality and alignment at the cost of reduced variation,…

Machine Learning · Computer Science 2025-10-21 Enhao Gu , Haolin Hou

We propose a training-free conditional sampling method for flow matching models based on importance sampling. Because a na\"ive application of importance sampling suffers from weight degeneracy in high-dimensional settings, we modify and…

Machine Learning · Statistics 2026-02-16 Qianqian Qu , Jun S. Liu

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

Existing approaches to controllable generation typically rely on fine-tuning, auxiliary networks, or test-time search. We show that flow matching admits a different control interface: adaptation through examples. For deterministic…

Machine Learning · Computer Science 2026-05-26 Pedro M. P. Curvo , Maksim Zhdanov , Floor Eijkelboom , Jan-Willem van de Meent

Classifier-Free Guidance (CFG) is a fundamental technique in training conditional diffusion models. The common practice for CFG-based training is to use a single network to learn both conditional and unconditional noise prediction, with a…

Computer Vision and Pattern Recognition · Computer Science 2026-02-11 Prin Phunyaphibarn , Phillip Y. Lee , Jaihoon Kim , Minhyuk Sung

Generative modeling of single-cell RNA-seq data is crucial for tasks like trajectory inference, batch effect removal, and simulation of realistic cellular data. However, recent deep generative models simulating synthetic single cells from…

Quantitative Methods · Quantitative Biology 2025-03-04 Alessandro Palma , Till Richter , Hanyi Zhang , Manuel Lubetzki , Alexander Tong , Andrea Dittadi , Fabian Theis

Flow matching in the continuous simplex has emerged as a promising strategy for DNA sequence design, but struggles to scale to higher simplex dimensions required for peptide and protein generation. We introduce Gumbel-Softmax Flow and Score…

Machine Learning · Computer Science 2025-03-24 Sophia Tang , Yinuo Zhang , Alexander Tong , Pranam Chatterjee

Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models…

Machine Learning · Statistics 2024-06-07 Andrew Campbell , Jason Yim , Regina Barzilay , Tom Rainforth , Tommi Jaakkola

The design of diffusion-based audio generation systems has been investigated from diverse perspectives, such as data space, network architecture, and conditioning techniques, while most of these innovations require model re-training. In…

Sound · Computer Science 2026-04-10 Junyou Wang , Zehua Chen , Binjie Yuan , Kaiwen Zheng , Chang Li , Yuxuan Jiang , Jun Zhu

Trajectory prediction and generation are crucial for autonomous robots in dynamic environments. While prior research has typically focused on either prediction or generation, our approach unifies these tasks to provide a versatile framework…

Robotics · Computer Science 2024-11-08 Sean Ye , Matthew Gombolay

Recent studies suggest utilizing generative models instead of traditional auto-regressive algorithms for time series forecasting (TSF) tasks. These non-auto-regressive approaches involving different generative methods, including GAN,…

Machine Learning · Computer Science 2025-03-19 Jiangxuan Long , Zhao Song , Chiwun Yang

Flow-based generative models have recently shown impressive performance for conditional generation tasks, such as text-to-image generation. However, current methods transform a general unimodal noise distribution to a specific mode of the…

Machine Learning · Computer Science 2025-02-14 Noam Issachar , Mohammad Salama , Raanan Fattal , Sagie Benaim

Creating large-scale datasets for training high-performance generative models is often prohibitively expensive, especially when associated attributes or annotations must be provided. As a result, merging existing datasets has become a…

Machine Learning · Statistics 2026-03-31 Yanfeng Yang , Kenji Fukumizu