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Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

Machine Learning · Computer Science 2025-08-27 Wenyin Zhou , Christopher Iliffe Sprague , Vsevolod Viliuga , Matteo Tadiello , Arne Elofsson , Hossein Azizpour

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

In this paper, we present a comprehensive theoretical comparison of diffusion and flow matching under the Generator Matching framework. Despite their apparent differences, both diffusion and flow matching can be viewed under the unified…

Machine Learning · Computer Science 2024-12-18 Zeeshan Patel , James DeLoye , Lance Mathias

Flow-matching generative models are increasingly used to simulate cell responses to biological perturbations. However, the design space for building such models is large and underexplored. We systematically analyse the design space of flow…

Computer Vision and Pattern Recognition · Computer Science 2026-03-31 Charles Jones , Emmanuel Noutahi , Jason Hartford , Cian Eastwood

Diffusion and flow-based models have become the state of the art for generative AI across a wide range of data modalities, including images, videos, shapes, molecules, music, and more. This tutorial provides a self-contained introduction to…

Machine Learning · Computer Science 2026-03-19 Peter Holderrieth , Ezra Erives

Diffusion models have emerged as a powerful new family of deep generative models with record-breaking performance in many applications, including image synthesis, video generation, and molecule design. In this survey, we provide an overview…

Machine Learning · Computer Science 2025-09-30 Ling Yang , Zhilong Zhang , Yang Song , Shenda Hong , Runsheng Xu , Yue Zhao , Wentao Zhang , Bin Cui , Ming-Hsuan Yang

Flow matching is a recent framework to train generative models that exhibits impressive empirical performance while being relatively easier to train compared with diffusion-based models. Despite its advantageous properties, prior methods…

Computer Vision and Pattern Recognition · Computer Science 2023-07-18 Quan Dao , Hao Phung , Binh Nguyen , Anh Tran

Diffusion models have revolutionized generative tasks through high-fidelity outputs, yet flow matching (FM) offers faster inference and empirical performance gains. However, current foundation FM models are computationally prohibitive for…

Computer Vision and Pattern Recognition · Computer Science 2025-06-04 Johannes Schusterbauer , Ming Gui , Frank Fundel , Björn Ommer

Flow Matching (FM) is a recent framework for generative modeling that has achieved state-of-the-art performance across various domains, including image, video, audio, speech, and biological structures. This guide offers a comprehensive and…

Deep learning models have emerged as a powerful tool for various medical applications. However, their success depends on large, high-quality datasets that are challenging to obtain due to privacy concerns and costly annotation. Generative…

Computer Vision and Pattern Recognition · Computer Science 2025-03-04 Milad Yazdani , Yasamin Medghalchi , Pooria Ashrafian , Ilker Hacihaliloglu , Dena Shahriari

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance for 3D molecule generation. In this work, we explore the use…

Biomolecules · Quantitative Biology 2024-05-01 Ian Dunn , David Ryan Koes

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…

Machine Learning · Computer Science 2024-11-26 Ian Dunn , David R. Koes

Deep generative models have made rapid progress in image, text, audio, and video generation, and are increasingly being applied to structured records. For tabular data, however, generative modeling remains difficult: a dataset may contain…

Machine Learning · Computer Science 2026-05-25 Zhong Li , Qi Huang , Lincen Yang , Jiayang Shi , Zhao Yang , Niki van Stein , Thomas Bäck , Matthijs van Leeuwen

Diffusion and flow matching approaches to generative modeling have shown promise in domains where the state space is continuous, such as image generation or protein folding & design, and discrete, exemplified by diffusion large language…

Flow matching has recently emerged as a powerful paradigm for generative modeling and has been extended to probabilistic time series forecasting in latent spaces. However, the impact of the specific choice of probability path model on…

Machine Learning · Statistics 2025-08-19 Soon Hoe Lim , Yijin Wang , Annan Yu , Emma Hart , Michael W. Mahoney , Xiaoye S. Li , N. Benjamin Erichson

Flow matching has recently emerged as a promising alternative to diffusion-based generative models, offering faster sampling and simpler training by learning continuous flows governed by ordinary differential equations. Despite growing…

Machine Learning · Computer Science 2025-12-02 Mudit Gaur , Prashant Trivedi , Shuchin Aeron , Amrit Singh Bedi , George K. Atia , Vaneet Aggarwal

Finding a suitable layout represents a crucial task for diverse applications in graphic design. Motivated by simpler and smoother sampling trajectories, we explore the use of Flow Matching as an alternative to current diffusion-based layout…

Computer Vision and Pattern Recognition · Computer Science 2024-07-16 Julian Jorge Andrade Guerreiro , Naoto Inoue , Kento Masui , Mayu Otani , Hideki Nakayama

We introduce Flux Matching, a new paradigm for generative modeling that generalizes existing score-based models to a broader family of vector fields that need not be conservative. Rather than requiring the model to equal the data score, the…

Machine Learning · Computer Science 2026-05-11 Peter Pao-Huang , Xiaojie Qiu , Stefano Ermon

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

Machine Learning · Computer Science 2025-11-24 Riccardo Tedoldi , Ola Engkvist , Patrick Bryant , Hossein Azizpour , Jon Paul Janet , Alessandro Tibo

Diffusion models have emerged as the leading paradigm in generative modeling, excelling in various applications. Despite their success, these models often misalign with human intentions and generate results with undesired properties or even…

Machine Learning · Computer Science 2026-02-06 Buhua Liu , Shitong Shao , Bao Li , Lichen Bai , Zhiqiang Xu , Haoyi Xiong , James Kwok , Sumi Helal , Zeke Xie
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