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Diffusion models (DMs) have revolutionized generative learning. They utilize a diffusion process to encode data into a simple Gaussian distribution. However, encoding a complex, potentially multimodal data distribution into a single…

Machine Learning · Computer Science 2024-07-04 Yilun Xu , Gabriele Corso , Tommi Jaakkola , Arash Vahdat , Karsten Kreis

Over the past decade, advances in generative modeling, such as generative adversarial networks, masked autoencoders, and diffusion models, have significantly transformed biological research and discovery, enabling breakthroughs in molecule…

Machine Learning · Computer Science 2026-03-10 Zihao Li , Zhichen Zeng , Xiao Lin , Feihao Fang , Yanru Qu , Zhe Xu , Zhining Liu , Xuying Ning , Tianxin Wei , Ge Liu , Hanghang Tong , Jingrui He

Proteins are essential macromolecules defined by their amino acid sequences, which determine their three-dimensional structures and, consequently, their functions in all living organisms. Therefore, generative protein modeling necessitates…

Machine Learning · Computer Science 2024-10-18 Xinyou Wang , Zaixiang Zheng , Fei Ye , Dongyu Xue , Shujian Huang , Quanquan Gu

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 promising alternative to autoregressive models in modeling discrete categorical data. However, diffusion models that directly work on discrete data space fail to fully exploit the power of iterative…

Machine Learning · Computer Science 2025-10-24 Jaehyeong Jo , Sung Ju Hwang

We propose a unified, few-step generative modeling framework based on \emph{cumulative flow maps} for long-range transport in probability space, inspired by flow-map techniques for physical transport and dynamics. At its core is a…

Machine Learning · Computer Science 2026-05-06 Zhiqi Li , Duowen Chen , Yuchen Sun , Bo Zhu

Functional data, i.e., smooth random functions observed over a continuous domain, are increasingly available in areas such as biomedical research, health informatics, and epidemiology. However, effective statistical analysis for functional…

Machine Learning · Statistics 2026-04-07 Jianbin Tan , Anru R. Zhang

Generative modeling over discrete structures underpins applications across deep learning, from biological sequence design and code generation to large language models, yet generation often remains sequential, relying on autoregressive…

Machine Learning · Computer Science 2026-05-11 Fred Zhangzhi Peng , Avishek Joey Bose , Anru R. Zhang , Alexander Tong

Standard flow matching scales well but typically relies on an unstructured source distribution, limiting its ability to learn interpretable latent structure. Latent-variable models, by contrast, capture structure but often sacrifice…

Machine Learning · Computer Science 2026-05-11 Xavier Sumba , Carles Balsells-Rodas , Yingzhen Li

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative…

Machine Learning · Statistics 2025-06-10 Grigory Bartosh , Dmitry Vetrov , Christian A. Naesseth

We introduce the Fixed Point Diffusion Model (FPDM), a novel approach to image generation that integrates the concept of fixed point solving into the framework of diffusion-based generative modeling. Our approach embeds an implicit fixed…

Computer Vision and Pattern Recognition · Computer Science 2024-01-18 Xingjian Bai , Luke Melas-Kyriazi

Deep generative models have recently been applied to physical systems governed by partial differential equations (PDEs), offering scalable simulation and uncertainty-aware inference. However, enforcing physical constraints, such as…

Machine Learning · Computer Science 2025-11-27 Utkarsh Utkarsh , Pengfei Cai , Alan Edelman , Rafael Gomez-Bombarelli , Christopher Vincent Rackauckas

Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enabling MD simulations to access biologically relevant…

Biomolecules · Quantitative Biology 2019-08-02 Heng Ma , Debsindhu Bhowmik , Hyungro Lee , Matteo Turilli , Michael T. Young , Shantenu Jha , Arvind Ramanathan

Recent advances in generative medical models are constrained by modality-specific scenarios that hinder the integration of complementary evidence from imaging, pathology, and clinical notes. This fragmentation limits their evolution into…

Computer Vision and Pattern Recognition · Computer Science 2025-10-08 Jiawei Mao , Yuhan Wang , Lifeng Chen , Can Zhao , Yucheng Tang , Dong Yang , Liangqiong Qu , Daguang Xu , Yuyin Zhou

Lossless compression methods shorten the expected representation size of data without loss of information, using a statistical model. Flow-based models are attractive in this setting because they admit exact likelihood optimization, which…

Machine Learning · Computer Science 2019-12-09 Emiel Hoogeboom , Jorn W. T. Peters , Rianne van den Berg , Max Welling

The multi-step denoising process in diffusion and Flow Matching models causes major efficiency issues, which motivates research on few-step generation. We present Solution Flow Models (SoFlow), a framework for one-step generation from…

Machine Learning · Computer Science 2026-03-03 Tianze Luo , Haotian Yuan , Zhuang Liu

Generative modeling of discrete data underlies important applications spanning text-based agents like ChatGPT to the design of the very building blocks of life in protein sequences. However, application domains need to exert control over…

Flow Matching has limited ability in achieving one-step generation due to its reliance on learned curved trajectories. Previous studies have attempted to address this limitation by either modifying the coupling distribution to prevent…

Machine Learning · Computer Science 2025-11-25 Chenrui Ma , Xi Xiao , Tianyang Wang , Xiao Wang , Yanning Shen

Generative models can be categorized into two types: explicit generative models that define explicit density forms and allow exact likelihood inference, such as score-based diffusion models (SDMs) and normalizing flows; implicit generative…

Machine Learning · Statistics 2023-07-06 Jingwei Zhang , Han Shi , Jincheng Yu , Enze Xie , Zhenguo Li

Diffusion and flow-based generative models have achieved remarkable success in domains such as image synthesis, video generation, and natural language modeling. In this work, we extend these advances to weight space learning by leveraging…

Machine Learning · Computer Science 2025-10-17 Daniel Saragih , Deyu Cao , Tejas Balaji
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