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This paper introduces Gauge Flow Models, a novel class of Generative Flow Models. These models incorporate a learnable Gauge Field within the Flow Ordinary Differential Equation (ODE). A comprehensive mathematical framework for these…

Machine Learning · Computer Science 2026-03-04 Alexander Strunk , Roland Assam

Discrete diffusion or flow models could enable faster and more controllable sequence generation than autoregressive models. We show that na\"ive linear flow matching on the simplex is insufficient toward this goal since it suffers from…

Biomolecules · Quantitative Biology 2024-06-03 Hannes Stark , Bowen Jing , Chenyu Wang , Gabriele Corso , Bonnie Berger , Regina Barzilay , Tommi Jaakkola

Balancing policy expressiveness with the exploration-exploitation trade-off is a core challenge in online Reinforcement Learning (RL). While Stochastic Differential Equation (SDE)-based diffusion policies can represent complex, multimodal…

Machine Learning · Computer Science 2026-05-27 Ting Gao , Stavros Orfanoudakis , Nan Lin , Winnie Daamen , Serge Hoogendoorn , Elvin Isufi

The performance of flow matching and diffusion models can be greatly improved at inference time using reward alignment algorithms, yet efficiency remains a major limitation. While several algorithms were proposed, we demonstrate that a…

Machine Learning · Computer Science 2026-02-12 Peter Holderrieth , Uriel Singer , Tommi Jaakkola , Ricky T. Q. Chen , Yaron Lipman , Brian Karrer

Extracting physical laws from observation data is a central challenge in many diverse areas of science and engineering. We propose Optimal Control Neural Networks (OCN) to learn the laws of vector fields in dynamical systems, with no…

Dynamical Systems · Mathematics 2023-12-05 Xuping Tian , Baskar Ganapathysubramanian , Hailiang Liu

Controlling continuous-time dynamical systems is generally a two step process: first, identify or model the system dynamics with differential equations, then, minimize the control objectives to achieve optimal control function and optimal…

Artificial Intelligence · Computer Science 2024-04-23 Cheng Chi

Designing biological sequences that satisfy multiple, often conflicting, functional and biophysical criteria remains a central challenge in biomolecule engineering. While discrete flow matching models have recently shown promise for…

Machine Learning · Computer Science 2025-05-15 Tong Chen , Yinuo Zhang , Sophia Tang , Pranam Chatterjee

Guidance is a cornerstone of modern diffusion models, playing a pivotal role in conditional generation and enhancing the quality of unconditional samples. However, current approaches to guidance scheduling--determining the appropriate…

Predicting the response of an observed system to a known input is a fruitful first step to accurately control the system's dynamics. Despite the recent advances in fully data-driven algorithms, the most interpretable way to reach this goal…

Dynamical Systems · Mathematics 2026-03-03 Laurent Pagnier , Melvyn Tyloo , Akshita Jindal , Pragati Thakur , Kyle C. A. Wedgwood

Flow-matching models provide a powerful framework for various applications, offering efficient sampling and flexible probability path modeling. These models are characterized by flows with low curvature in learned generative trajectories,…

Machine Learning · Computer Science 2025-01-22 Zibin Wang , Zhiyuan Ouyang , Xiangyun Zhang

Conditional flow matching (CFM) stands out as an efficient, simulation-free approach for training flow-based generative models, achieving remarkable performance for data generation. However, CFM is insufficient to ensure accuracy in…

Machine Learning · Computer Science 2026-02-03 Yuhao Huang , Taos Transue , Shih-Hsin Wang , William Feldman , Hong Zhang , Bao Wang

Recent advances in text-to-3D generation have made significant progress. In particular, with the pretrained diffusion models, existing methods predominantly use Score Distillation Sampling (SDS) to train 3D models such as Neural RaRecent…

Computer Vision and Pattern Recognition · Computer Science 2024-10-10 Hangyu Li , Xiangxiang Chu , Dingyuan Shi , Wang Lin

Recent advancements in diffusion and flow-matching models have demonstrated remarkable capabilities in high-fidelity image synthesis. A prominent line of research involves reward-guided guidance, which steers the generation process during…

Computer Vision and Pattern Recognition · Computer Science 2026-05-01 Jinho Chang , Jaemin Kim , Jong Chul Ye

This work presents DCFlow, a novel unsupervised cross-modal flow estimation framework that integrates a decoupled optimization strategy and a cross-modal consistency constraint. Unlike previous approaches that implicitly learn flow…

Computer Vision and Pattern Recognition · Computer Science 2025-09-30 Runmin Zhang , Jialiang Wang , Si-Yuan Cao , Zhu Yu , Junchen Yu , Guangyi Zhang , Hui-Liang Shen

We present a new class of stochastic, geometrically-driven optimization algorithms on the orthogonal group $O(d)$ and naturally reductive homogeneous manifolds obtained from the action of the rotation group $SO(d)$. We theoretically and…

We present a new paradigm for Neural ODE algorithms, called ODEtoODE, where time-dependent parameters of the main flow evolve according to a matrix flow on the orthogonal group O(d). This nested system of two flows, where the parameter-flow…

Flow-based Generative Models (FGMs) effectively transform noise into complex data distributions. Incorporating Optimal Transport (OT) to couple noise and data during FGM training has been shown to improve the straightness of flow…

Machine Learning · Computer Science 2025-10-20 Lingkai Kong , Molei Tao , Yang Liu , Bryan Wang , Jinmiao Fu , Chien-Chih Wang , Huidong Liu

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the…

Biomolecules · Quantitative Biology 2024-03-22 Xiangxin Zhou , Xiwei Cheng , Yuwei Yang , Yu Bao , Liang Wang , Quanquan Gu

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

We present a flow-matching planner for autonomous driving that directly outputs actionable control trajectories defined by acceleration and curvature profiles. The model is conditioned on a bird's-eye-view (BEV) raster of the surrounding…