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Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Machine Learning · Computer Science 2025-09-30 Anjie Qiao , Zhen Wang , Chuan Chen , DeFu Lian , Enhong Chen

We introduce a score-based generative sampling method for solving the nonlinear filtering problem with robust accuracy. A major drawback of existing nonlinear filtering methods, e.g., particle filters, is the low stability. To overcome this…

Optimization and Control · Mathematics 2023-06-16 Feng Bao , Zezhong Zhang , Guannan Zhang

Sampling from unnormalized densities is analogous to the generative modeling problem, but the target distribution is defined by a known energy function instead of data samples. Because evaluating the energy function is often costly, a…

Machine Learning · Computer Science 2026-05-06 Aaron Havens , Brian Karrer , Neta Shaul

Diffusion models (DMs) are a class of generative machine learning methods that sample a target distribution by transforming samples of a trivial (often Gaussian) distribution using a learned stochastic differential equation. In standard…

Statistical Mechanics · Physics 2024-08-15 Luke Causer , Grant M. Rotskoff , Juan P. Garrahan

Diffusion models often generate novel samples even when the learned score is only \emph{coarse} -- a phenomenon not accounted for by the standard view of diffusion training as density estimation. In this paper, we show that, under the…

Machine Learning · Computer Science 2026-03-26 Zebang Shen , Ya-Ping Hsieh , Niao He

Sampling from score-based diffusion models incurs bias due to both time discretisation and the approximation of the score function. A common strategy for reducing this bias is to apply corrector steps based on the unadjusted Langevin…

Machine Learning · Statistics 2026-05-12 Kevin H. Lam , Tyler Farghly , Christopher Williams , Jun Yang , Yee Whye Teh , Arnaud Doucet

Real-world datasets are inherently heterogeneous, yet how per-class structural differences and sampling imbalance shape the training dynamics of diffusion models-and potentially exacerbate disparities-remains poorly understood. While models…

Machine Learning · Statistics 2026-05-08 Flavio Nicoletti , Chenxiao Ma , Enrico Ventura , Luca Saglietti , Stefano Sarao Mannelli

Score-based diffusion models have emerged as powerful techniques for generating samples from high-dimensional data distributions. These models involve a two-phase process: first, injecting noise to transform the data distribution into a…

Machine Learning · Computer Science 2024-10-21 Runjia Li , Qiwei Di , Quanquan Gu

Diffusion models have emerged as a dominant framework for generative modeling, but their mathematical foundations are often presented separately through diffusion probabilistic models, score-based modeling, stochastic differential…

Machine Learning · Computer Science 2026-05-29 Jiayi Fu , Yuxia Wang

Much effort has been put into developing samplers with specific properties, such as producing blue noise, low-discrepancy, lattice or Poisson disk samples. These samplers can be slow if they rely on optimization processes, may rely on a…

The diffusion models (DMs) have demonstrated the remarkable capability of generating images via learning the noised score function of data distribution. Current DM sampling techniques typically rely on first-order Langevin dynamics at each…

Computer Vision and Pattern Recognition · Computer Science 2025-06-02 Fangyikang Wang , Hubery Yin , Lei Qian , Yinan Li , Shaobin Zhuang , Huminhao Zhu , Yilin Zhang , Yanlong Tang , Chao Zhang , Hanbin Zhao , Hui Qian , Chen Li

Diffusion models have demonstrated exceptional capabilities in generating high-fidelity images but typically suffer from inefficient sampling. Many solver designs and noise scheduling strategies have been proposed to dramatically improve…

Machine Learning · Statistics 2025-10-01 Tianrong Chen , Huangjie Zheng , David Berthelot , Jiatao Gu , Josh Susskind , Shuangfei Zhai

We address the problem of accurate, training-free guidance for conditional generation in trained diffusion models. Existing methods typically rely on point-estimates to approximate the posterior score, often resulting in biased…

Machine Learning · Statistics 2026-01-30 Aidan Gleich , Scott C. Schmidler

Recently, conditional score-based diffusion models have gained significant attention in the field of supervised speech enhancement, yielding state-of-the-art performance. However, these methods may face challenges when generalising to…

Computer Vision and Pattern Recognition · Computer Science 2023-09-20 Berné Nortier , Mostafa Sadeghi , Romain Serizel

Diffusion models have shown remarkable success across a wide range of generative tasks. However, they often suffer from spatially inconsistent generation, arguably due to the inherent locality of their denoising mechanisms. This can yield…

Machine Learning · Computer Science 2026-02-04 Wenshuai Zhao , Zhiyuan Li , Yi Zhao , Mohammad Hassan Vali , Martin Trapp , Joni Pajarinen , Juho Kannala , Arno Solin

While 2D diffusion models generate realistic, high-detail images, 3D shape generation methods like Score Distillation Sampling (SDS) built on these 2D diffusion models produce cartoon-like, over-smoothed shapes. To help explain this…

Computer Vision and Pattern Recognition · Computer Science 2024-10-11 Artem Lukoianov , Haitz Sáez de Ocáriz Borde , Kristjan Greenewald , Vitor Campagnolo Guizilini , Timur Bagautdinov , Vincent Sitzmann , Justin Solomon

Score diffusion methods can learn probability densities from samples. The score of the noise-corrupted density is estimated using a deep neural network, which is then used to iteratively transport a Gaussian white noise density to a target…

Computer Vision and Pattern Recognition · Computer Science 2024-10-16 Zahra Kadkhodaie , Stéphane Mallat , Eero P. Simoncelli

Synthetic data generation is increasingly used in machine learning for training and data augmentation. Yet, current strategies often rely on external foundation models or datasets, whose usage is restricted in many scenarios due to policy…

Computer Vision and Pattern Recognition · Computer Science 2025-10-27 Parsa Rahimi , Sebastien Marcel

Simulating parameter-dependent stochastic differential equations (SDEs) presents significant computational challenges, as separate high-fidelity simulations are typically required for each parameter value of interest. Despite the success of…

Machine Learning · Statistics 2026-02-03 Minglei Yang , Sicheng He

Masked diffusion models (MDMs) have emerged as a popular research topic for generative modeling of discrete data, thanks to their superior performance over other discrete diffusion models, and are rivaling the auto-regressive models (ARMs)…

Machine Learning · Computer Science 2025-05-01 Kaiwen Zheng , Yongxin Chen , Hanzi Mao , Ming-Yu Liu , Jun Zhu , Qinsheng Zhang
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