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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

We introduce iterative tilting, a gradient-free method for fine-tuning diffusion models toward reward-tilted distributions. The method decomposes a large reward tilt $\exp(\lambda r)$ into $N$ sequential smaller tilts, each admitting a…

Machine Learning · Statistics 2025-12-04 Jean Pachebat , Giovanni Conforti , Alain Durmus , Yazid Janati

Switching state-space models (SSSM) are a very popular class of time series models that have found many applications in statistics, econometrics and advanced signal processing. Bayesian inference for these models typically relies on Markov…

Computation · Statistics 2010-11-11 Nick Whiteley , Christophe Andrieu , Arnaud Doucet

Diffusion models have demonstrated strong generative performance; however, generated samples often fail to fully align with human intent. This paper studies a test-time scaling method that enables sampling from regions with higher…

Machine Learning · Computer Science 2026-02-04 Yeongmin Kim , Donghyeok Shin , Byeonghu Na , Minsang Park , Richard Lee Kim , Il-Chul Moon

Diffusion Models (DMs), also referred to as score-based diffusion models, utilize neural networks to specify score functions. Unlike most other probabilistic models, DMs directly model the score functions, which makes them more flexible to…

Machine Learning · Computer Science 2023-04-11 Weijian Luo

The iterative and stochastic nature of diffusion models enables test-time scaling, whereby spending additional compute during denoising generates higher-fidelity samples. Increasing the number of denoising steps is the primary scaling axis,…

Machine Learning · Computer Science 2025-09-09 Vignav Ramesh , Morteza Mardani

Diffusion models have shown promising generative capabilities across diverse domains, yet aligning their outputs with desired reward functions remains a challenge, particularly in cases where reward functions are non-differentiable. Some…

Machine Learning · Computer Science 2025-06-04 Xiner Li , Masatoshi Uehara , Xingyu Su , Gabriele Scalia , Tommaso Biancalani , Aviv Regev , Sergey Levine , Shuiwang Ji

Learning to sample from complex unnormalized distributions over discrete domains emerged as a promising research direction with applications in statistical physics, variational inference, and combinatorial optimization. Recent work has…

Markov chain Monte Carlo methods have become standard tools in statistics to sample from complex probability measures. Many available techniques rely on discrete-time reversible Markov chains whose transition kernels build up over the…

Methodology · Statistics 2017-02-21 Alexandre Bouchard-Côté , Sebastian J. Vollmer , Arnaud Doucet

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

We develop exact Markov chain Monte Carlo methods for discretely-sampled, directly and indirectly observed diffusions. The qualification "exact" refers to the fact that the invariant and limiting distribution of the Markov chains is the…

Diffusion Models (DM) and Consistency Models (CM) are two types of popular generative models with good generation quality on various tasks. When training DM and CM, intermediate weight checkpoints are not fully utilized and only the last…

Computer Vision and Pattern Recognition · Computer Science 2025-02-27 Enshu Liu , Junyi Zhu , Zinan Lin , Xuefei Ning , Shuaiqi Wang , Matthew B. Blaschko , Sergey Yekhanin , Shengen Yan , Guohao Dai , Huazhong Yang , Yu Wang

We study inference-time alignment for diffusion-based generative models, aiming to steer a base model toward high-reward outputs without updating its weights. Recent Sequential Monte Carlo (SMC)-based steering methods approximate…

Machine Learning · Computer Science 2026-05-26 Weixin Wang , Yu Yang , Wei Deng , Pan Xu

Diffusion models are state-of-the-art methods in generative modeling when samples from a target probability distribution are available, and can be efficiently sampled, using score matching to estimate score vectors guiding a Langevin…

Machine Learning · Statistics 2024-06-21 Omar Chehab , Anna Korba

Diffusion probabilistic models have generated high quality image synthesis recently. However, one pain point is the notorious inference to gradually obtain clear images with thousands of steps, which is time consuming compared to other…

Computer Vision and Pattern Recognition · Computer Science 2023-01-04 Gang Chen

Learning to sample from complex unnormalized distributions is a fundamental challenge in computational physics and machine learning. While score-based and variational methods have achieved success in continuous domains, extending them to…

Machine Learning · Statistics 2026-03-11 Lei Li , Zhen Wang , Lishuo Zhang

Sampling from unnormalized target distributions is a fundamental yet challenging task in machine learning and statistics. Existing sampling algorithms typically require many iterative steps to produce high-quality samples, leading to high…

Machine Learning · Computer Science 2025-02-17 Pascal Jutras-Dubé , Patrick Pynadath , Ruqi Zhang

Generative modeling of discrete data underlies important applications spanning text-based agents like ChatGPT to the design of the very building blocks of life in protein sequences. However, application domains need to exert control over…

The Markov Chain Monte Carlo (MCMC) algorithm is a widely recognised as an efficient method for sampling a specified posterior distribution. However, when the posterior is multi-modal, conventional MCMC algorithms either tend to become…

Instrumentation and Methods for Astrophysics · Physics 2014-08-19 Yi-Ming Hu , Martin Hendry , Ik Siong Heng

Discrete diffusion models have emerged as powerful frameworks for generating structured categorical data. However, efficiently sampling from reward-tilted distributions remains a fundamental challenge. While Twisted Sequential Monte Carlo…

Machine Learning · Computer Science 2026-05-25 Jaihoon Kim , Taehoon Yoon , Prin Phunyaphibarn , Seungjun Kim , Morteza Mardani , Minhyuk Sung