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Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. Existing works mainly focus on…

Biomolecules · Quantitative Biology 2024-12-24 Qi Zhengyang , Liu Zijing , Zhang Jiying , Cao He , Li Yu

Enabling image generation models to be spatially controlled is an important area of research, empowering users to better generate images according to their own fine-grained specifications via e.g. edge maps, poses. Although this task has…

Computer Vision and Pattern Recognition · Computer Science 2025-11-05 Guoxuan Xia , Harleen Hanspal , Petru-Daniel Tudosiu , Shifeng Zhang , Sarah Parisot

Diffusion Models have become a cornerstone of modern generative AI for their exceptional generation quality and controllability. However, their inherent \textit{multi-step iterations} and \textit{complex backbone networks} lead to…

Part of the success of diffusion models stems from their ability to perform iterative refinement, i.e., repeatedly correcting outputs during generation. However, modern masked discrete diffusion lacks this capability: when a token is…

Machine Learning · Computer Science 2026-02-10 Guanghan Wang , Yair Schiff , Subham Sekhar Sahoo , Volodymyr Kuleshov

This tutorial provides an in-depth guide on inference-time guidance and alignment methods for optimizing downstream reward functions in diffusion models. While diffusion models are renowned for their generative modeling capabilities,…

Artificial Intelligence · Computer Science 2025-01-22 Masatoshi Uehara , Yulai Zhao , Chenyu Wang , Xiner Li , Aviv Regev , Sergey Levine , Tommaso Biancalani

This work studies discrete diffusion probabilistic models with applications to natural language generation. We derive an alternative yet equivalent formulation of the sampling from discrete diffusion processes and leverage this insight to…

Computation and Language · Computer Science 2024-08-05 Lin Zheng , Jianbo Yuan , Lei Yu , Lingpeng Kong

Regularization is a set of techniques that are used to improve the generalization ability of deep neural networks. In this paper, we introduce weight compander (WC), a novel effective method to improve generalization by reparameterizing…

Machine Learning · Computer Science 2023-06-30 Rinor Cakaj , Jens Mehnert , Bin Yang

Recent advances in diffusion generative models have yielded remarkable progress. While the quality of generated content continues to improve, these models have grown considerably in size and complexity. This increasing computational burden…

Machine Learning · Computer Science 2025-03-13 Reza Shirkavand , Peiran Yu , Shangqian Gao , Gowthami Somepalli , Tom Goldstein , Heng Huang

The controllable generation of diffusion models aims to steer the model to generate samples that optimize some given objective functions. It is desirable for a variety of applications including image generation, molecule generation, and…

Machine Learning · Computer Science 2025-05-29 Owen Oertell , Shikun Sun , Yiding Chen , Jin Peng Zhou , Zhiyong Wang , Wen Sun

Diffusion Probabilistic Models (DPMs) have recently demonstrated impressive results on various generative tasks.Despite its promises, the learned representations of pre-trained DPMs, however, have not been fully understood. In this paper,…

Computer Vision and Pattern Recognition · Computer Science 2023-08-23 Xingyi Yang , Xinchao Wang

Score-based diffusion models achieve state-of-the-art performance for inverse problems, but their practical deployment is hindered by long inference times and cumbersome hyperparameter tuning. While pretrained diffusion models can be reused…

Computer Vision and Pattern Recognition · Computer Science 2026-05-13 Julio Oscanoa , Irmak Sivgin , Cagan Alkan , Daniel Ennis , John Pauly , Mert Pilanci , Shreyas Vasanawala

We propose Diffusion-Sharpening, a fine-tuning approach that enhances downstream alignment by optimizing sampling trajectories. Existing RL-based fine-tuning methods focus on single training timesteps and neglect trajectory-level alignment,…

Computer Vision and Pattern Recognition · Computer Science 2025-02-18 Ye Tian , Ling Yang , Xinchen Zhang , Yunhai Tong , Mengdi Wang , Bin Cui

Diffusion models have been successfully adapted to text generation tasks by mapping the discrete text into the continuous space. However, there exist nonnegligible gaps between training and inference, owing to the absence of the forward…

Computation and Language · Computer Science 2023-05-09 Zecheng Tang , Pinzheng Wang , Keyan Zhou , Juntao Li , Ziqiang Cao , Min Zhang

We address the problem of data augmentation in a rotating turbulence set-up, a paradigmatic challenge in geophysical applications. The goal is to reconstruct information in two-dimensional (2D) cuts of the three-dimensional flow fields,…

Diffusion models have emerged as powerful priors for solving inverse problems in computed tomography (CT). In certain applications, such as neutron CT, it can be expensive to collect large amounts of measurements even for a single scan,…

Computer Vision and Pattern Recognition · Computer Science 2026-03-03 Timofey Efimov , Singanallur Venkatakrishnan , Maliha Hossain , Haley Duba-Sullivan , Amirkoushyar Ziabari

Deep model-based reinforcement learning methods offer a conceptually simple approach to the decision-making and control problem: use learning for the purpose of estimating an approximate dynamics model, and offload the rest of the work to…

Machine Learning · Computer Science 2023-07-13 Michael Janner

Diffusion-based generative modeling has been achieving state-of-the-art results on various generation tasks. Most diffusion models, however, are limited to a single-generation modeling. Can we generalize diffusion models with the ability of…

Computer Vision and Pattern Recognition · Computer Science 2024-09-26 Changyou Chen , Han Ding , Bunyamin Sisman , Yi Xu , Ouye Xie , Benjamin Z. Yao , Son Dinh Tran , Belinda Zeng

Robotic manipulation policies are commonly initialized through imitation learning, but their performance is limited by the scarcity and narrow coverage of expert data. Reinforcement learning can refine polices to alleviate this limitation,…

Robotics · Computer Science 2026-03-23 Zhennan Jiang , Kai Liu , Yuxin Qin , Shuai Tian , Yupeng Zheng , Mingcai Zhou , Chao Yu , Haoran Li , Dongbin Zhao

Generative Adversarial Networks (GANs) dominate the research field in image-based virtual try-on, but have not resolved problems such as unnatural deformation of garments and the blurry generation quality. While the generative quality of…

Computer Vision and Pattern Recognition · Computer Science 2024-04-29 Jianhao Zeng , Dan Song , Weizhi Nie , Hongshuo Tian , Tongtong Wang , Anan Liu

Diffusion models can be improved with additional guidance towards more effective representations of input. Indeed, prior empirical work has already shown that aligning internal representations of the diffusion model with those of…

Machine Learning · Computer Science 2025-10-14 Chenyu Wang , Cai Zhou , Sharut Gupta , Zongyu Lin , Stefanie Jegelka , Stephen Bates , Tommi Jaakkola