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Molecular dynamics (MD) is a central computational tool in physics, chemistry, and biology, enabling quantitative prediction of experimental observables as expectations over high-dimensional molecular distributions such as Boltzmann…

Machine Learning · Computer Science 2026-02-13 Panagiotis Antoniadis , Beatrice Pavesi , Simon Olsson , Ole Winther

High-dimensional token embeddings underpin Large Language Models (LLMs), as they can capture subtle semantic information and significantly enhance the modelling of complex language patterns. However, this high dimensionality also introduces…

Computation and Language · Computer Science 2024-10-07 Mingxue Xu , Yao Lei Xu , Danilo P. Mandic

Masked Language Modeling (MLM) is widely used to pretrain language models. The standard random masking strategy in MLM causes the pre-trained language models (PLMs) to be biased toward high-frequency tokens. Representation learning of rare…

Computation and Language · Computer Science 2023-05-25 Linhan Zhang , Qian Chen , Wen Wang , Chong Deng , Xin Cao , Kongzhang Hao , Yuxin Jiang , Wei Wang

This work presents RNAdiffusion, a latent diffusion model for generating and optimizing discrete RNA sequences of variable lengths. RNA is a key intermediary between DNA and protein, exhibiting high sequence diversity and complex…

Machine Learning · Computer Science 2024-10-03 Kaixuan Huang , Yukang Yang , Kaidi Fu , Yanyi Chu , Le Cong , Mengdi Wang

Applying pre-trained generative denoising diffusion models (DDMs) for downstream tasks such as image semantic editing usually requires either fine-tuning DDMs or learning auxiliary editing networks in the existing literature. In this work,…

Computer Vision and Pattern Recognition · Computer Science 2023-10-19 Ye Zhu , Yu Wu , Zhiwei Deng , Olga Russakovsky , Yan Yan

Image generation algorithms are increasingly integral to diverse aspects of human society, driven by their practical applications. However, insufficient oversight in artificial Intelligence generated content (AIGC) can facilitate the spread…

Computer Vision and Pattern Recognition · Computer Science 2025-04-01 Wenhao Luo , Zhangyi Shen , Ye Yao , Feng Ding , Guopu Zhu , Weizhi Meng

Multistep instructions, such as recipes and how-to guides, greatly benefit from visual aids, such as a series of images that accompany the instruction steps. While Large Language Models (LLMs) have become adept at generating coherent…

Computer Vision and Pattern Recognition · Computer Science 2024-05-17 João Bordalo , Vasco Ramos , Rodrigo Valério , Diogo Glória-Silva , Yonatan Bitton , Michal Yarom , Idan Szpektor , Joao Magalhaes

Large Language Models (LLMs) have achieved state-of-the-art performance on a broad range of Natural Language Processing (NLP) tasks, including document processing and code generation. Autoregressive Language Models (ARMs), which generate…

Masked diffusion models (MDMs) have emerged as a promising alternative to autoregressive models, enabling parallel token generation while achieving competitive performance. Despite these advantages, MDMs face a fundamental limitation: once…

Machine Learning · Computer Science 2026-03-06 Yair Schiff , Omer Belhasin , Roy Uziel , Guanghan Wang , Marianne Arriola , Gilad Turok , Michael Elad , Volodymyr Kuleshov

Diffusion language models offer parallel token generation and inherent bidirectionality, promising more efficient and powerful sequence modeling compared to autoregressive approaches. However, state-of-the-art diffusion models (e.g., Dream…

Computation and Language · Computer Science 2025-10-10 Zhanqiu Hu , Jian Meng , Yash Akhauri , Mohamed S. Abdelfattah , Jae-sun Seo , Zhiru Zhang , Udit Gupta

Despite the growing success of diffusion models in continuous-valued domains (e.g., images), similar efforts for discrete domains such as text have yet to match the performance of autoregressive language models. In this work, we present…

Computation and Language · Computer Science 2023-06-28 Xiaochuang Han , Sachin Kumar , Yulia Tsvetkov

Autoregressive models (ARMs), which predict subsequent tokens one-by-one ``from left to right,'' have achieved significant success across a wide range of sequence generation tasks. However, they struggle to accurately represent sequences…

Computation and Language · Computer Science 2025-09-04 Dhruvesh Patel , Aishwarya Sahoo , Avinash Amballa , Tahira Naseem , Tim G. J. Rudner , Andrew McCallum

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

Diffusion and flow-based models have become the de facto approaches for generating continuous data, e.g., in domains such as images and videos. Their success has attracted growing interest in applying them to language modeling. Unlike their…

Computation and Language · Computer Science 2026-05-12 Keya Hu , Linlu Qiu , Yiyang Lu , Hanhong Zhao , Tianhong Li , Yoon Kim , Jacob Andreas , Kaiming He

Existing PLMs generate protein sequences based on a single-condition constraint from a specific modality, struggling to simultaneously satisfy multiple constraints across different modalities. In this work, we introduce CFP-Gen, a novel…

Computer Vision and Pattern Recognition · Computer Science 2025-05-30 Junbo Yin , Chao Zha , Wenjia He , Chencheng Xu , Xin Gao

Recent 3D human generative models have achieved remarkable progress by learning 3D-aware GANs from 2D images. However, existing 3D human generative methods model humans in a compact 1D latent space, ignoring the articulated structure and…

Computer Vision and Pattern Recognition · Computer Science 2024-07-03 Tao Hu , Fangzhou Hong , Ziwei Liu

Process Reward Models (PRMs) have emerged as a powerful tool for providing step-level feedback when evaluating the reasoning of Large Language Models (LLMs), which frequently produce chains of thought (CoTs) containing errors even when the…

Computation and Language · Computer Science 2026-04-21 Raffaele Pisano , Roberto Navigli

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively…

Machine Learning · Computer Science 2025-03-04 Kishalay Das , Subhojyoti Khastagir , Pawan Goyal , Seung-Cheol Lee , Satadeep Bhattacharjee , Niloy Ganguly

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…

Computational Engineering, Finance, and Science · Computer Science 2025-08-15 Lei Jiang , Shuzhou Sun , Biqing Qi , Yuchen Fu , Xiaohua Xu , Yuqiang Li , Dongzhan Zhou , Tianfan Fu

Scaling text-to-speech (TTS) with autoregressive language model (LM) to large-scale datasets by quantizing waveform into discrete speech tokens is making great progress to capture the diversity and expressiveness in human speech, but the…

Audio and Speech Processing · Electrical Eng. & Systems 2024-06-10 Chong Zhang , Yanqing Liu , Yang Zheng , Sheng Zhao