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The de novo generation of molecules with targeted properties is crucial in biology, chemistry, and drug discovery. Current generative models are limited to using single property values as conditions, struggling with complex customizations…

Machine Learning · Computer Science 2024-10-08 Yanchen Luo , Junfeng Fang , Sihang Li , Zhiyuan Liu , Jiancan Wu , An Zhang , Wenjie Du , Xiang Wang

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

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

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

Diffusion Language models (DLMs) are a promising avenue for text generation due to their practical properties on tractable controllable generation. They also have the advantage of not having to predict text autoregressively. However,…

Machine Learning · Computer Science 2024-02-13 Sofia Maria Lo Cicero Vaina , Nikita Balagansky , Daniil Gavrilov

Controlling the behavior of language models (LMs) without re-training is a major open problem in natural language generation. While recent works have demonstrated successes on controlling simple sentence attributes (e.g., sentiment), there…

Computation and Language · Computer Science 2022-05-31 Xiang Lisa Li , John Thickstun , Ishaan Gulrajani , Percy Liang , Tatsunori B. Hashimoto

Despite remarkable progress in autoregressive language models, alternative generative paradigms beyond left-to-right generation are still being actively explored. Discrete diffusion models, with the capacity for parallel generation, have…

Computation and Language · Computer Science 2025-03-10 Minkai Xu , Tomas Geffner , Karsten Kreis , Weili Nie , Yilun Xu , Jure Leskovec , Stefano Ermon , Arash Vahdat

Diffusion Language Models (DLMs) are rapidly emerging as a powerful and promising alternative to the dominant autoregressive (AR) paradigm. By generating tokens in parallel through an iterative denoising process, DLMs possess inherent…

Computation and Language · Computer Science 2025-12-08 Tianyi Li , Mingda Chen , Bowei Guo , Zhiqiang Shen

Molecular optimization (MO) is a crucial stage in drug discovery in which task-oriented generated molecules are optimized to meet practical industrial requirements. Existing mainstream MO approaches primarily utilize external property…

Machine Learning · Computer Science 2025-12-17 Yida Xiong , Kun Li , Jiameng Chen , Hongzhi Zhang , Di Lin , Yan Che , Wenbin Hu

Diffusion-based models have shown great promise in molecular generation but often require a large number of sampling steps to generate valid samples. In this paper, we introduce a novel Straight-Line Diffusion Model (SLDM) to tackle this…

Machine Learning · Computer Science 2025-06-10 Yuyan Ni , Shikun Feng , Haohan Chi , Bowen Zheng , Huan-ang Gao , Wei-Ying Ma , Zhi-Ming Ma , Yanyan Lan

Diffusion language models have emerged as a promising approach for text generation. One would naturally expect this method to be an efficient replacement for autoregressive models since multiple tokens can be sampled in parallel during each…

Machine Learning · Computer Science 2025-06-10 Guhao Feng , Yihan Geng , Jian Guan , Wei Wu , Liwei Wang , Di He

Synthetic tabular data generation has attracted growing attention due to its importance for data augmentation, foundation models, and privacy. However, real-world tabular datasets increasingly contain free-form text fields (e.g., reviews or…

Machine Learning · Computer Science 2026-05-13 Donghong Cai , Jiarui Feng , Yanbo Wang , Da Zheng , Yixin Chen , Muhan Zhang

Diffusion Language Models (DLMs) provide a promising alternative to autoregressive language models by generating text through iterative denoising and bidirectional refinement. However, this iterative generation paradigm also introduces…

Computation and Language · Computer Science 2026-05-14 Yejin Lee , Yo-Sub Han

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

Reparameterized diffusion models (RDMs) have recently matched autoregressive methods in protein generation, motivating their use for challenging tasks such as designing membrane proteins, which possess interleaved soluble and transmembrane…

Biomolecules · Quantitative Biology 2025-09-30 Shrey Goel , Peregrine M. Schray , Yinuo Zhang , Sophia Vincoff , Huong T. Kratochvil , Pranam Chatterjee

We propose a Distributional Approach for addressing Controlled Text Generation from pre-trained Language Models (LMs). This approach permits to specify, in a single formal framework, both "pointwise" and "distributional" constraints over…

Computation and Language · Computer Science 2021-05-07 Muhammad Khalifa , Hady Elsahar , Marc Dymetman

Current language models demonstrate remarkable proficiency in text generation. However, for many applications it is desirable to control attributes, such as sentiment, or toxicity, of the generated language -- ideally tailored towards each…

Computation and Language · Computer Science 2024-08-09 Justin Lovelace , Varsha Kishore , Yiwei Chen , Kilian Q. Weinberger

Text-driven human motion generation in computer vision is both significant and challenging. However, current methods are limited to producing either deterministic or imprecise motion sequences, failing to effectively control the temporal…

Computer Vision and Pattern Recognition · Computer Science 2023-09-13 Yin Wang , Zhiying Leng , Frederick W. B. Li , Shun-Cheng Wu , Xiaohui Liang

Diffusion Language Models (DLMs) have recently achieved strong results in text generation. However, their multi-step sampling leads to slow inference, limiting practical use. To address this, we extend Inverse Distillation, a technique…

Machine Learning · Computer Science 2026-02-24 David Li , Nikita Gushchin , Dmitry Abulkhanov , Eric Moulines , Ivan Oseledets , Maxim Panov , Alexander Korotin

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
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