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This study presents a generative optimization framework that builds on a fine-tuned diffusion model and reward-directed sampling to generate high-performance engineering designs. The framework adopts a parametric representation of the…

Machine Learning · Computer Science 2025-08-05 Hadi Keramati , Patrick Kirchen , Mohammed Hannan , Rajeev K. Jaiman

Diffusion models are powerful generative models that allow for precise control over the characteristics of the generated samples. While these diffusion models trained on large datasets have achieved success, there is often a need to…

Diffusion models achieve state-of-the-art generative performance but are fundamentally bottlenecked by their slow, iterative sampling process. While diffusion distillation techniques enable high-fidelity, few-step generation, traditional…

Computer Vision and Pattern Recognition · Computer Science 2026-04-01 Linqian Fan , Peiqin Sun , Tiancheng Wen , Shun Lu , Chengru Song

Designing de novo 3D molecules with desirable properties remains a fundamental challenge in drug discovery and molecular engineering. While diffusion models have demonstrated remarkable capabilities in generating high-quality 3D molecular…

Machine Learning · Computer Science 2026-01-15 Lianghong Chen , Dongkyu Eugene Kim , Mike Domaratzki , Pingzhao Hu

Guided or controlled data generation with diffusion models\blfootnote{Partial preliminary results of this work appeared in International Conference on Machine Learning 2025 \citep{li2025provable}.} has become a cornerstone of modern…

Machine Learning · Statistics 2025-12-05 Yuchen Jiao , Yuxin Chen , Gen Li

Current mainstream methods of aligning diffusion models with human preferences typically employ VLM-based reward models. However, these reward models, pre-trained for semantic alignment, struggle to capture the essential perceptual…

Computer Vision and Pattern Recognition · Computer Science 2026-05-26 Jaxon Zhang , Binxin Yang , Hubery Yin , Chen Li , Jing Lyu

Reinforcement learning (RL) has been effective for post-training autoregressive (AR) language models, but extending these methods to diffusion language models (DLMs) is challenging due to intractable sequence-level likelihoods. Existing…

Denoising-based generative models, particularly diffusion and flow matching algorithms, have achieved remarkable success. However, aligning their output distributions with complex downstream objectives, such as human preferences,…

Machine Learning · Computer Science 2025-08-29 Luozhijie Jin , Zijie Qiu , Jie Liu , Zijie Diao , Lifeng Qiao , Ning Ding , Alex Lamb , Xipeng Qiu

We address the problem of fine-tuning diffusion models for reward-guided generation in biomolecular design. While diffusion models have proven highly effective in modeling complex, high-dimensional data distributions, real-world…

Discrete diffusion models have recently emerged as strong alternatives to autoregressive language models, matching their performance through large-scale training. However, inference-time control remains relatively underexplored. In this…

Machine Learning · Computer Science 2026-04-09 Meihua Dang , Jiaqi Han , Minkai Xu , Kai Xu , Akash Srivastava , Stefano Ermon

Reinforcement Learning (RL) models have continually evolved to navigate the exploration - exploitation trade-off in uncertain Markov Decision Processes (MDPs). In this study, I leverage the principles of stochastic thermodynamics and system…

Machine Learning · Computer Science 2023-06-22 Peeyush Kumar

While few-step generative models have enabled powerful image and video generation at significantly lower cost, generic reinforcement learning (RL) paradigms for few-step models remain an unsolved problem. Existing RL approaches for few-step…

Computer Vision and Pattern Recognition · Computer Science 2026-03-10 Yihong Luo , Tianyang Hu , Weijian Luo , Jing Tang

Diffusion models generate samples through an iterative denoising process, guided by a neural network. While training the denoiser on real-world data is computationally demanding, the sampling procedure itself is more flexible. This…

Machine Learning · Computer Science 2026-02-10 Constant Bourdrez , Alexandre Vérine , Olivier Cappé

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

Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they…

Machine Learning · Computer Science 2025-08-25 Zhijian Zhou , Junyi An , Zongkai Liu , Yunfei Shi , Xuan Zhang , Fenglei Cao , Chao Qu , Yuan Qi

Reinforcement learning (RL) has improved guided image generation with diffusion models by directly optimizing rewards that capture image quality, aesthetics, and instruction following capabilities. However, the resulting generative policies…

Computer Vision and Pattern Recognition · Computer Science 2024-06-25 Owen Oertell , Jonathan D. Chang , Yiyi Zhang , Kianté Brantley , Wen Sun

Unsupervised reinforcement learning (URL) aims to pre-train agents by exploring diverse states or skills in reward-free environments, facilitating efficient adaptation to downstream tasks. As the agent cannot access extrinsic rewards during…

Machine Learning · Computer Science 2025-05-19 Chengyang Ying , Huayu Chen , Xinning Zhou , Zhongkai Hao , Hang Su , Jun Zhu

This tutorial provides a comprehensive survey of methods for fine-tuning diffusion models to optimize downstream reward functions. While diffusion models are widely known to provide excellent generative modeling capability, practical…

Machine Learning · Computer Science 2024-07-19 Masatoshi Uehara , Yulai Zhao , Tommaso Biancalani , Sergey Levine

Diffusion distillation, exemplified by Distribution Matching Distillation (DMD), has shown great promise in few-step generation but often sacrifices quality for sampling speed. While integrating Reinforcement Learning (RL) into distillation…

Machine Learning · Computer Science 2026-04-22 Linwei Dong , Ruoyu Guo , Ge Bai , Zehuan Yuan , Yawei Luo , Changqing Zou

Diffusion models excel at modeling complex data distributions, including those of images, proteins, and small molecules. However, in many cases, our goal is to model parts of the distribution that maximize certain properties: for example,…

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