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Modern successes of diffusion models in learning complex, high-dimensional data distributions are attributed, in part, to their capability to construct diffusion processes with analytic transition kernels and score functions. The…

Machine Learning · Statistics 2024-03-01 Guan-Horng Liu , Tianrong Chen , Evangelos A. Theodorou , Molei Tao

Recent advances in masked diffusion language models (MDLMs) narrow the quality gap to autoregressive LMs, but their sampling remains expensive because generation requires many full-sequence denoising passes with a large Transformer and,…

Machine Learning · Computer Science 2026-04-14 Ivan Sedykh , Nikita Sorokin , Valentin Malykh

With the emergence of diffusion models as a frontline generative model, many researchers have proposed molecule generation techniques with conditional diffusion models. However, the unavoidable discreteness of a molecule makes it difficult…

Machine Learning · Computer Science 2025-06-05 Jinho Chang , Jong Chul Ye

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

Machine Learning · Computer Science 2024-09-16 Xiaohua Lu , Liangxu Xie , Lei Xu , Rongzhi Mao , Shan Chang , Xiaojun Xu

A natural desideratum for generative models is self-correction--detecting and revising low-quality tokens at inference. While Masked Diffusion Models (MDMs) have emerged as a promising approach for generative modeling in discrete spaces,…

Machine Learning · Computer Science 2026-05-26 Jaeyeon Kim , Seunggeun Kim , Taekyun Lee , David Z. Pan , Hyeji Kim , Sham Kakade , Sitan Chen

Self-supervised learning has proved effective for skeleton-based human action understanding. However, previous works either rely on contrastive learning that suffers false negative problems or are based on reconstruction that learns too…

Computer Vision and Pattern Recognition · Computer Science 2024-09-17 Lehong Wu , Lilang Lin , Jiahang Zhang , Yiyang Ma , Jiaying Liu

Masked diffusion models (MDMs) have shown promise in language modeling, yet their scalability and effectiveness in core language tasks, such as text generation and language understanding, remain underexplored. This paper establishes the…

Artificial Intelligence · Computer Science 2025-03-03 Shen Nie , Fengqi Zhu , Chao Du , Tianyu Pang , Qian Liu , Guangtao Zeng , Min Lin , Chongxuan Li

At the core of both successful generative and self-supervised representation learning models there is a reconstruction objective that incorporates some form of image corruption. Diffusion models implement this approach through a scheduled…

Computer Vision and Pattern Recognition · Computer Science 2024-06-26 Philippe Hansen-Estruch , Sriram Vishwanath , Amy Zhang , Manan Tomar

Discrete diffusion models (DDMs) have shown powerful generation ability for discrete data modalities like text and molecules. However, their practical application is hindered by inefficient sampling, requiring a large number of sampling…

Machine Learning · Computer Science 2025-09-25 Feiyang Fu , Tongxian Guo , Zhaoqiang Liu

When Masked Diffusion Models (MDMs) generate sequences through iterative refinement, the rich internal computation over masked positions is discarded, forcing every subsequent refinement step to recompute the valuable internal information…

Recent Speech Large Language Models~(LLMs) have achieved impressive capabilities in end-to-end speech interaction. However, the prevailing autoregressive paradigm imposes strict serial constraints, limiting generation efficiency and…

Computation and Language · Computer Science 2026-02-10 Ziyang Cheng , Yuhao Wang , Heyang Liu , Ronghua Wu , Qunshan Gu , Yanfeng Wang , Yu Wang

Masked diffusion models (MDMs) have recently emerged as a novel framework for language modeling. MDMs generate sentences by iteratively denoising masked sequences, filling in [MASK] tokens step by step. Although MDMs support any-order…

Machine Learning · Computer Science 2026-02-27 Chunsan Hong , Seonho An , Min-Soo Kim , Jong Chul Ye

Autoregressive language models (ARMs) suffer from the reversal curse: after learning ''$A$ is $B$,'' they often fail on the reverse query ''$B$ is $A$.'' Masked diffusion language models (MDMs) exhibit this failure in a much weaker form,…

Artificial Intelligence · Computer Science 2026-05-13 Moongyu Jeon , Sangwoo Shin , BumJun Kim , Kyelim Lee , Albert No

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Computational Engineering, Finance, and Science · Computer Science 2023-01-10 Fang Wu , Stan Z. Li

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

Diffusion models that are based on iterative denoising have been recently proposed and leveraged in various generation tasks like image generation. Whereas, as a way inherently built for continuous data, existing diffusion models still have…

Computation and Language · Computer Science 2023-04-11 Jiaao Chen , Aston Zhang , Mu Li , Alex Smola , Diyi Yang

Discrete diffusion models are often trained through clean-data prediction, but the prediction can be used in different ways to define the reverse dynamics. In Masked Diffusion Models (MDM) these choices largely coincide, whereas in Uniform…

Machine Learning · Computer Science 2026-05-22 Samson Gourevitch , Yazid Janati , Dario Shariatian , Umut Simsekli , Eric Moulines , Eric P. Xing , Alain Durmus

The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…

Machine Learning · Computer Science 2025-09-11 Kevin Ferguson , Yu-hsuan Chen , Levent Burak Kara

Diffusion-based generative modeling has been achieving state-of-the-art results on various generation tasks. Most diffusion models, however, are limited to a single-generation modeling. Can we generalize diffusion models with the ability of…

Computer Vision and Pattern Recognition · Computer Science 2024-09-26 Changyou Chen , Han Ding , Bunyamin Sisman , Yi Xu , Ouye Xie , Benjamin Z. Yao , Son Dinh Tran , Belinda Zeng

As a class of fruitful approaches, diffusion probabilistic models (DPMs) have shown excellent advantages in high-resolution image reconstruction. On the other hand, masked autoencoders (MAEs), as popular self-supervised vision learners,…

Computer Vision and Pattern Recognition · Computer Science 2023-12-14 Zhiyuan Ma , zhihuan yu , Jianjun Li , Bowen Zhou