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Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

Machine Learning · Computer Science 2022-09-14 Lei Huang , Hengtong Zhang , Tingyang Xu , Ka-Chun Wong

Various layer-skipping methods have been proposed to accelerate token generation in large language models (LLMs). However, limited attention has been paid to a fundamental question: How do computational demands vary across the generation of…

Computation and Language · Computer Science 2025-10-10 Xuan Luo , Weizhi Wang , Xifeng Yan

Diffusion models (DMs) have achieved state-of-the-art results for image synthesis tasks as well as density estimation. Applied in the latent space of a powerful pretrained autoencoder (LDM), their immense computational requirements can be…

Computer Vision and Pattern Recognition · Computer Science 2022-10-21 Jeremias Traub

Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…

Machine Learning · Computer Science 2026-02-18 Jens U. Kreber , Christian Weißenfels , Joerg Stueckler

Masked diffusion language models (MDLMs) have recently emerged as a new paradigm in language modeling, offering flexible generation dynamics and enabling efficient parallel decoding. However, existing decoding strategies for pre-trained…

Computation and Language · Computer Science 2026-03-17 Xueyu Zhou , Yangrong Hu , Jian Huang

Interactive streaming music generation promises the use of generative models for live performance and co-creation that is impossible with offline models. However, SOTA models exist in the discrete-AR regime, requiring industrial levels of…

Masked diffusion models (MDM) exhibit superior generalization when learned using a Partial masking scheme (Prime). This approach converts tokens into sub-tokens and models the diffusion process at the sub-token level. We identify two…

Machine Learning · Computer Science 2026-05-22 Chen-Hao Chao , Wei-Fang Sun , Junwei Quan , Chun-Yi Lee , Rahul G. Krishnan

We propose a new finetuning method to provide pre-trained large language models (LMs) the ability to scale test-time compute through the diffusion framework. By increasing the number of diffusion steps, we show our finetuned models achieve…

Computation and Language · Computer Science 2025-06-04 Edoardo Cetin , Tianyu Zhao , Yujin Tang

Discrete diffusion models are a powerful class of generative models with strong performance across many domains. For efficiency, however, discrete diffusion typically parameterizes the generative (reverse) process with factorized…

Machine Learning · Statistics 2026-05-19 Grigory Bartosh , Teodora Pandeva , Sushrut Karmalkar , Javier Zazo

Natural and expressive human motion generation is the holy grail of computer animation. It is a challenging task, due to the diversity of possible motion, human perceptual sensitivity to it, and the difficulty of accurately describing it.…

Computer Vision and Pattern Recognition · Computer Science 2022-10-04 Guy Tevet , Sigal Raab , Brian Gordon , Yonatan Shafir , Daniel Cohen-Or , Amit H. Bermano

Predictive models trained on imbalanced data tend to produce biased results. This problem is exacerbated when there is not just one output label, but a set of them. This is the case for multilabel learning (MLL) algorithms used to classify…

Machine Learning · Computer Science 2025-01-22 Francisco Charte , Miguel Ángel Dávila , María Dolores Pérez-Godoy , María José del Jesus

Model-free diffusion planners have shown great promise for robot motion planning, but practical robotic systems often require combining them with model-based optimization modules to enforce constraints, such as safety. Naively integrating…

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

Recent masked diffusion language models (MDLMs), such as LLaDA and Dream, have achieved performance comparable to autoregressive large language models. Unlike autoregressive models, which generate text sequentially, MDLMs generate text by…

Computation and Language · Computer Science 2026-05-19 Georu Lee , Seungwon Jeong , Hoki Kim , Jinseong Park , Woojin Lee

Scientific machine learning (SciML) increasingly requires models that capture multimodal conditional uncertainty arising from ill-posed inverse problems, multistability, and chaotic dynamics. While recent work has favored highly expressive…

Machine Learning · Computer Science 2026-02-03 Leonardo Ferreira Guilhoto , Akshat Kaushal , Paris Perdikaris

Autoregressive Models (ARMs) have long dominated the landscape of Large Language Models. Recently, a new paradigm has emerged in the form of diffusion-based Large Language Models (dLLMs), which generate text by iteratively denoising masked…

Machine Learning · Computer Science 2025-06-10 Zhiyuan Liu , Yicun Yang , Yaojie Zhang , Junjie Chen , Chang Zou , Qingyuan Wei , Shaobo Wang , Linfeng Zhang

Recent masked diffusion models (MDMs) have shown competitive performance compared to autoregressive models (ARMs) for language modeling. While most literature has focused on performance enhancing sampling procedures, efficient sampling from…

Machine Learning · Computer Science 2025-06-02 Heli Ben-Hamu , Itai Gat , Daniel Severo , Niklas Nolte , Brian Karrer

Diffusion models (DMs) are a powerful type of generative models that have achieved state-of-the-art results in various image synthesis tasks and have shown potential in other domains, such as natural language processing and temporal data…

Machine Learning · Computer Science 2026-02-05 Inês Cardoso Oliveira , Decebal Constantin Mocanu , Luis A. Leiva

Diffusion-based text-to-image generation models trade latency for quality: small models are fast but generate lower-quality images, while large models produce better images but are slow. We present MoDM, a novel caching-based serving system…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-08-05 Yuchen Xia , Divyam Sharma , Yichao Yuan , Souvik Kundu , Nishil Talati

We propose a novel diffusion model, termed the non-identical diffusion model, and investigate its application to wireless orthogonal frequency division multiplexing (OFDM) channel generation. Unlike the standard diffusion model that uses a…

Signal Processing · Electrical Eng. & Systems 2026-01-30 Yuzhi Yang , Omar Alhussein , Mérouane Debbah