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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

One of the major applications of generative models for drug Discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold constraints imposed on the structure of the molecules…

Quantitative Methods · Quantitative Biology 2021-01-05 Maxime Langevin , Herve Minoux , Maximilien Levesque , Marc Bianciotto

AI-assisted protein design has emerged as a critical tool for advancing biotechnology, as deep generative models have demonstrated their reliability in this domain. However, most existing models primarily utilize protein sequence or…

Computational Engineering, Finance, and Science · Computer Science 2026-05-27 Changjian Zhou , Yuexi Qiu , Jia Song

Discrete diffusion language models (DLMs) generate text by iteratively denoising all positions in parallel, offering an alternative to autoregressive models. Controlled generation methods for DLMs, imported from autoregressive models, apply…

Machine Learning · Computer Science 2026-05-13 Hanhan Zhou , Shamik Roy , Rashmi Gangadharaiah

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

Emotion-controllable response generation is an attractive and valuable task that aims to make open-domain conversations more empathetic and engaging. Existing methods mainly enhance the emotion expression by adding regularization terms to…

Computation and Language · Computer Science 2020-06-09 Lei Shen , Yang Feng

Recent advances in generative modeling have shown significant promise in designing novel periodic crystal structures. Existing approaches typically rely on either large language models (LLMs) or equivariant denoising models, each with…

Machine Learning · Computer Science 2025-10-28 Subhojyoti Khastagir , Kishalay Das , Pawan Goyal , Seung-Cheol Lee , Satadeep Bhattacharjee , Niloy Ganguly

Is there a unified model for generating molecules considering different conditions, such as binding pockets and chemical properties? Although target-aware generative models have made significant advances in drug design, they do not consider…

Artificial Intelligence · Computer Science 2023-02-15 Zhangyang Gao , Yuqi Hu , Cheng Tan , Stan Z. Li

Diffusion language models (DLMs) have strong theoretical efficiency but are limited by fixed-length decoding and incompatibility with key-value (KV) caches. Block diffusion mitigates these issues, yet still enforces a fixed block size and…

Computation and Language · Computer Science 2025-09-30 Yangzhou Liu , Yue Cao , Hao Li , Gen Luo , Zhe Chen , Weiyun Wang , Xiaobo Liang , Biqing Qi , Lijun Wu , Changyao Tian , Yanting Zhang , Yuqiang Li , Tong Lu , Yu Qiao , Jifeng Dai , Wenhai Wang

Text-driven human motion generation is a multimodal task that synthesizes human motion sequences conditioned on natural language. It requires the model to satisfy textual descriptions under varying conditional inputs, while generating…

Computer Vision and Pattern Recognition · Computer Science 2024-10-01 Xingyu Chen

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential…

Machine Learning · Computer Science 2024-03-05 Yin Fang , Ningyu Zhang , Zhuo Chen , Lingbing Guo , Xiaohui Fan , Huajun Chen

Deep generative models have demonstrated remarkable success in medical image synthesis. However, ensuring conditioning faithfulness and high-quality synthetic images for direct or counterfactual generation remains a challenge. In this work,…

Computer Vision and Pattern Recognition · Computer Science 2025-10-31 Fangrui Huang , Alan Wang , Binxu Li , Bailey Trang , Ridvan Yesiloglu , Tianyu Hua , Wei Peng , Ehsan Adeli

Recent advances in Diffusion Transformers (DiTs) have enabled high-quality joint audio-video generation, producing videos with synchronized audio within a single model. However, existing controllable generation frameworks are typically…

Computer Vision and Pattern Recognition · Computer Science 2026-04-23 Liyang Li , Wen Wang , Canyu Zhao , Tianjian Feng , Zhiyue Zhao , Hao Chen , Chunhua Shen

While many diffusion models perform well when controlling particular aspects such as style, character, and interaction, they struggle with fine-grained control due to dataset limitations and intricate model architecture design. This paper…

Computer Vision and Pattern Recognition · Computer Science 2026-01-29 Conghan Yue , Zhengwei Peng , Shiyan Du , Zhi Ji , Chuangjian Cai , Le Wan , Dongyu Zhang

Text-Speech Language Models (TSLMs) -- language models trained to jointly process and generate text and speech -- are commonly trained through an early modality fusion/fission approach, in which both modalities are fed and predicted from a…

Computation and Language · Computer Science 2025-10-21 Santiago Cuervo , Adel Moumen , Yanis Labrak , Sameer Khurana , Antoine Laurent , Mickael Rouvier , Phil Woodland , Ricard Marxer

We introduce a new pretraining approach geared for multi-document language modeling, incorporating two key ideas into the masked language modeling self-supervised objective. First, instead of considering documents in isolation, we pretrain…

Computation and Language · Computer Science 2021-09-06 Avi Caciularu , Arman Cohan , Iz Beltagy , Matthew E. Peters , Arie Cattan , Ido Dagan

The acquisition of annotated datasets with paired images and segmentation masks is a critical challenge in domains such as medical imaging, remote sensing, and computer vision. Manual annotation demands significant resources, faces ethical…

Computer Vision and Pattern Recognition · Computer Science 2025-03-26 Rupak Bose , Chinedu Innocent Nwoye , Aditya Bhat , Nicolas Padoy

The dual-stream transformer architecture-based joint audio-video generation method has become the dominant paradigm in current research. By incorporating pre-trained video diffusion models and audio diffusion models, along with a…

Computer Vision and Pattern Recognition · Computer Science 2026-03-20 Bingqi Ma , Linlong Lang , Ming Zhang , Dailan He , Xingtong Ge , Yi Zhang , Guanglu Song , Yu Liu

Objective: Cone-beam computed tomography (CBCT) provides a low-dose imaging alternative to conventional CT, but suffers from noise, scatter, and artifacts that degrade image quality. Synthetic CT (sCT) aims to translate CBCT to high-quality…

Medical Physics · Physics 2025-09-23 Alzahra Altalib , Chunhui Li , Alessandro Perelli

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

Machine Learning · Computer Science 2019-04-02 Seokho Kang , Kyunghyun Cho