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3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language…

Quantitative Methods · Quantitative Biology 2025-02-28 Zhiyuan Liu , Yanchen Luo , Han Huang , Enzhi Zhang , Sihang Li , Junfeng Fang , Yaorui Shi , Xiang Wang , Kenji Kawaguchi , Tat-Seng Chua

Accelerating diffusion model sampling is crucial for efficient AIGC deployment. While diffusion distillation methods -- based on distribution matching and trajectory matching -- reduce sampling to as few as one step, they fall short on…

Computer Vision and Pattern Recognition · Computer Science 2025-03-13 Yihong Luo , Tianyang Hu , Jiacheng Sun , Yujun Cai , Jing Tang

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Biomolecules · Quantitative Biology 2024-05-10 Ian Dunn , David Ryan Koes

Deep generative models have achieved tremendous success in structure-based drug design in recent years, especially for generating 3D ligand molecules that bind to specific protein pocket. Notably, diffusion models have transformed ligand…

Machine Learning · Computer Science 2024-12-03 Daiheng Zhang , Chengyue Gong , Qiang Liu

Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no…

Biomolecules · Quantitative Biology 2023-05-15 Xingang Peng , Jiaqi Guan , Qiang Liu , Jianzhu Ma

Diffusion large language models (dLLMs) offer capabilities beyond those of autoregressive (AR) LLMs, such as parallel decoding and random-order generation. However, realizing these benefits in practice is non-trivial, as dLLMs inherently…

Machine Learning · Computer Science 2026-01-30 Yu-Yang Qian , Junda Su , Lanxiang Hu , Peiyuan Zhang , Zhijie Deng , Peng Zhao , Hao Zhang

Diffusion models have emerged as the new state-of-the-art generative model with high quality samples, with intriguing properties such as mode coverage and high flexibility. They have also been shown to be effective inverse problem solvers,…

Computer Vision and Pattern Recognition · Computer Science 2025-10-06 Hyungjin Chung , Dohoon Ryu , Michael T. McCann , Marc L. Klasky , Jong Chul Ye

Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to…

Biomolecules · Quantitative Biology 2024-03-01 Zhilin Huang , Ling Yang , Zaixi Zhang , Xiangxin Zhou , Yu Bao , Xiawu Zheng , Yuwei Yang , Yu Wang , Wenming Yang

Diffusion models represent a powerful family of generative models widely used for image and video generation. However, the time-consuming deployment, long inference time, and requirements on large memory hinder their applications on…

Machine Learning · Computer Science 2025-04-18 Kafeng Wang , Jianfei Chen , He Li , Zhenpeng Mi , Jun Zhu

Flow matching as a paradigm of generative model achieves notable success across various domains. However, existing methods use either multi-round training or knowledge within minibatches, posing challenges in finding a favorable coupling…

Computer Vision and Pattern Recognition · Computer Science 2025-09-05 Siyu Xing , Jie Cao , Huaibo Huang , Haichao Shi , Xiao-Yu Zhang

Dataset distillation seeks to condense datasets into smaller but highly representative synthetic samples. While diffusion models now lead all generative benchmarks, current distillation methods avoid them and rely instead on GANs or…

Computer Vision and Pattern Recognition · Computer Science 2025-10-09 Brian B. Moser , Federico Raue , Sebastian Palacio , Stanislav Frolov , Andreas Dengel

Latent dynamical models are commonly used to learn the distribution of a latent dynamical process that represents a sequence of noisy data samples. However, producing samples from such models with high fidelity is challenging due to the…

Machine Learning · Computer Science 2023-08-17 Mohammad R. Rezaei

Diffusion models have shown promise in text generation, but often struggle with generating long, coherent, and contextually accurate text. Token-level diffusion doesn't model word-order dependencies explicitly and operates on short, fixed…

Computation and Language · Computer Science 2025-05-27 Xiaochen Zhu , Georgi Karadzhov , Chenxi Whitehouse , Andreas Vlachos

Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result,…

Graphics · Computer Science 2025-05-20 Javier E. Santos , Agnese Marcato , Roman Colman , Nicholas Lubbers , Yen Ting Lin

With the development of deep learning, speech enhancement has been greatly optimized in terms of speech quality. Previous methods typically focus on the discriminative supervised learning or generative modeling, which tends to introduce…

Audio and Speech Processing · Electrical Eng. & Systems 2025-10-31 Nan Xu , Zhaolong Huang , Xiaonan Zhi

Diffusion-based generative models are extremely effective in generating high-quality images, with generated samples often surpassing the quality of those produced by other models under several metrics. One distinguishing feature of these…

Machine Learning · Computer Science 2022-10-25 Ashwini Pokle , Zhengyang Geng , Zico Kolter

The field of generative models has recently witnessed significant progress, with diffusion models showing remarkable performance in image generation. In light of this success, there is a growing interest in exploring the application of…

Computer Vision and Pattern Recognition · Computer Science 2023-06-21 Ariel Lapid , Idan Achituve , Lior Bracha , Ethan Fetaya

Solving 3D medical inverse problems such as image restoration and reconstruction is crucial in modern medical field. However, the curse of dimensionality in 3D medical data leads mainstream volume-wise methods to suffer from high resource…

Image and Video Processing · Electrical Eng. & Systems 2024-05-27 Jia He , Bonan Li , Ge Yang , Ziwen Liu

Masked diffusion models (MDMs) are a potential alternative to autoregressive models (ARMs) for language generation, but generation quality depends critically on the generation order. Prior work either hard-codes an ordering (e.g., blockwise…

Machine Learning · Computer Science 2026-05-22 Chunsan Hong , Sanghyun Lee , Jong Chul Ye

In recent years, diffusion models have become the most popular and powerful methods in the field of image synthesis, even rivaling human artists in artistic creativity. However, the key issue currently limiting the application of diffusion…

Computer Vision and Pattern Recognition · Computer Science 2023-08-14 Zhongjie Duan , Chengyu Wang , Cen Chen , Jun Huang , Weining Qian
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