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Current SMILES-based diffusion models for molecule generation typically support only unimodal constraint. They inject conditioning signals at the start of the training process and require retraining a new model from scratch whenever the…

Machine Learning · Computer Science 2025-08-21 Yunzhe Zhang , Yifei Wang , Khanh Vinh Nguyen , Pengyu Hong

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

Masked diffusion models (MDMs) are a promising alternative to autoregressive models (ARMs), but they suffer from inherently much higher training variance. High variance leads to noisier gradient estimates and unstable optimization, so even…

Machine Learning · Computer Science 2026-05-22 Mengni Jia , Mengyu Zhou , Yihao Liu , Xiaoxi Jiang , Guanjun Jiang

Denoising Diffusion Models (DDMs) have become a popular tool for generating high-quality samples from complex data distributions. These models are able to capture sophisticated patterns and structures in the data, and can generate samples…

Computer Vision and Pattern Recognition · Computer Science 2024-08-20 Emanuele Aiello , Diego Valsesia , Enrico Magli

Denoising diffusion models have emerged as the go-to generative framework for solving inverse problems in imaging. A critical concern regarding these models is their performance on out-of-distribution tasks, which remains an under-explored…

Computer Vision and Pattern Recognition · Computer Science 2025-01-29 Riccardo Barbano , Alexander Denker , Hyungjin Chung , Tae Hoon Roh , Simon Arridge , Peter Maass , Bangti Jin , Jong Chul Ye

Masked diffusion language models (MDLMs) are trained to in-fill positions in randomly masked sequences, in contrast to next-token prediction models. Discussions around MDLMs focus on two benefits: (1) any-order decoding and 2) multi-token…

Machine Learning · Computer Science 2025-10-24 Zachary Horvitz , Raghav Singhal , Hao Zou , Carles Domingo-Enrich , Zhou Yu , Rajesh Ranganath , Kathleen McKeown

Denoising diffusion models have found applications in image segmentation by generating segmented masks conditioned on images. Existing studies predominantly focus on adjusting model architecture or improving inference, such as test-time…

Image and Video Processing · Electrical Eng. & Systems 2023-12-11 Yunguan Fu , Yiwen Li , Shaheer U Saeed , Matthew J Clarkson , Yipeng Hu

Recent Uniform State Diffusion Models (USDMs), initialized from a uniform prior, offer the promise of fast text generation due to their inherent self-correction ability compared to masked diffusion models. However, they still rely on…

Many self-supervised denoising approaches have been proposed in recent years. However, these methods tend to overly smooth images, resulting in the loss of fine structures that are essential for medical applications. In this paper, we…

Image and Video Processing · Electrical Eng. & Systems 2025-04-02 Basar Demir , Yikang Liu , Xiao Chen , Eric Z. Chen , Lin Zhao , Boris Mailhe , Terrence Chen , Shanhui Sun

Masked diffusion models have emerged as a powerful framework for text and multimodal generation. However, their sampling procedure updates multiple tokens simultaneously and treats generated tokens as immutable, which may lead to error…

Discrete diffusion models (DDMs) are a powerful class of generative models for categorical data, but they typically require many function evaluations for a single sample, making inference expensive. Existing acceleration methods either rely…

Machine Learning · Computer Science 2025-12-16 Yansong Gao , Yu Sun

Recently proposed generative models for discrete data, such as Masked Diffusion Models (MDMs), exploit conditional independence approximations to reduce the computational cost of popular Auto-Regressive Models (ARMs), at the price of some…

Machine Learning · Statistics 2025-12-18 Hugo Lavenant , Giacomo Zanella

Unsupervised anomaly segmentation aims to detect patterns that are distinct from any patterns processed during training, commonly called abnormal or out-of-distribution patterns, without providing any associated manual segmentations. Since…

Image and Video Processing · Electrical Eng. & Systems 2023-11-06 Ziyun Liang , Harry Anthony , Felix Wagner , Konstantinos Kamnitsas

Stepwise signals are ubiquitous in single-molecule detections, where abrupt changes in signal levels typically correspond to molecular conformational changes or state transitions. However, these features are inevitably obscured by noise,…

Signal Processing · Electrical Eng. & Systems 2026-02-10 Xingdi Tong , Chenyu Wen

Masked diffusion language models (MDLMs) have emerged as a promising alternative to dominant autoregressive approaches. Although they achieve competitive performance on several tasks, a substantial gap remains in open-ended text generation.…

Computation and Language · Computer Science 2026-02-02 Mengyu Ye , Ryosuke Takahashi , Keito Kudo , Jun Suzuki

Standard masked discrete diffusion models face limitations in reasoning tasks due to their inability to correct their own mistakes on the masking path. Since they rely on a fixed number of denoising steps, they are unable to adjust their…

Machine Learning · Computer Science 2026-03-26 Gregor Kornhardt , Jannis Chemseddine , Christian Wald , Gabriele Steidl

Masked diffusion language models enable parallel token generation and offer improved decoding efficiency over autoregressive models. However, their performance degrades significantly when generating multiple tokens simultaneously, due to a…

Computation and Language · Computer Science 2026-05-12 Houxing Ren , Mingjie Zhan , Zimu Lu , Ke Wang , Yunqiao Yang , Haotian Hou , Junting Pan , Hongsheng Li

Generative models capture the true distribution of data, yielding semantically rich representations. Denoising diffusion models (DDMs) exhibit superior generative capabilities, though efficient representation learning for them are lacking.…

Machine Learning · Computer Science 2025-05-12 Limai Jiang , Yunpeng Cai

The Stable Diffusion Model (SDM) is a prevalent and effective model for text-to-image (T2I) and image-to-image (I2I) generation. Despite various attempts at sampler optimization, model distillation, and network quantification, these…

Computer Vision and Pattern Recognition · Computer Science 2024-06-18 Jinchao Zhu , Yuxuan Wang , Siyuan Pan , Pengfei Wan , Di Zhang , Gao Huang

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality.…

Machine Learning · Computer Science 2023-03-06 Raghav Singhal , Mark Goldstein , Rajesh Ranganath