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Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical…

Machine Learning · Computer Science 2026-05-29 Weilong Chen , Bojun Zhao , Jan Eckwert , Julija Zavadlav

Energy-based generative models, such as restricted Boltzmann machines (RBMs), require unbiased Boltzmann samples for effective training. Classical Markov chain Monte Carlo methods, however, converge slowly and yield correlated samples,…

Quantum Physics · Physics 2026-03-16 Gilhan Kim , Ju-Yeon Gyhm , Daniel K. Park

Anomaly detection (AD) plays a pivotal role across diverse domains, including cybersecurity, finance, healthcare, and industrial manufacturing, by identifying unexpected patterns that deviate from established norms in real-world data.…

Machine Learning · Computer Science 2025-06-12 Yang Liu , Jing Liu , Chengfang Li , Rui Xi , Wenchao Li , Liang Cao , Jin Wang , Laurence T. Yang , Junsong Yuan , Wei Zhou

A recent line of research has exploited pre-trained generative diffusion models as priors for solving Bayesian inverse problems. We contribute to this research direction by designing a sequential Monte Carlo method for linear-Gaussian…

Machine Learning · Computer Science 2025-10-13 Filip Ekström Kelvinius , Zheng Zhao , Fredrik Lindsten

We propose a hybrid generative model for efficient sampling of high-dimensional, multimodal probability distributions for Bayesian inference. Traditional Monte Carlo methods, such as the Metropolis-Hastings and Langevin Monte Carlo sampling…

Machine Learning · Statistics 2025-05-14 Hoang Tran , Zezhong Zhang , Feng Bao , Dan Lu , Guannan Zhang

Divide-and-conquer MCMC is a strategy for parallelising Markov Chain Monte Carlo sampling by running independent samplers on disjoint subsets of a dataset and merging their output. An ongoing challenge in the literature is to efficiently…

Machine Learning · Statistics 2024-06-18 C. Trojan , P. Fearnhead , C. Nemeth

Generative diffusion models have recently emerged as a powerful strategy to perform stochastic sampling in Bayesian inverse problems, delivering remarkably accurate solutions for a wide range of challenging applications. However, diffusion…

Computation · Statistics 2025-05-15 Abdul-Lateef Haji-Ali , Marcelo Pereyra , Luke Shaw , Konstantinos Zygalakis

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality.…

Machine Learning · Computer Science 2023-03-06 Raghav Singhal , Mark Goldstein , Rajesh Ranganath

Diffusion models (DMs) represent state-of-the-art generative models for continuous inputs. DMs work by constructing a Stochastic Differential Equation (SDE) in the input space (ie, position space), and using a neural network to reverse it.…

Machine Learning · Computer Science 2024-05-14 Tianrong Chen , Jiatao Gu , Laurent Dinh , Evangelos A. Theodorou , Joshua Susskind , Shuangfei Zhai

Stochastic differential equation (SDE)-based generative models have achieved substantial progress in conditional generation via training-free differentiable loss-guided approaches. However, existing methodologies utilizing posterior sam-…

Machine Learning · Computer Science 2026-03-10 Minsi Ren , Wenhao Deng , Ruiqi Feng , Tailin Wu

Restricted Boltzmann Machines are simple and powerful generative models that can encode any complex dataset. Despite all their advantages, in practice the trainings are often unstable and it is difficult to assess their quality because the…

Machine Learning · Computer Science 2023-03-16 Nicolas Béreux , Aurélien Decelle , Cyril Furtlehner , Beatriz Seoane

Efficient sampling of unnormalized probability densities such as the Boltzmann distribution of molecular systems is a longstanding challenge. Next to conventional approaches like molecular dynamics or Markov chain Monte Carlo, variational…

Machine Learning · Computer Science 2025-06-18 Henrik Schopmans , Pascal Friederich

Deep Generative Models (DGMs), including Energy-Based Models (EBMs) and Score-based Generative Models (SGMs), have advanced high-fidelity data generation and complex continuous distribution approximation. However, their application in…

Machine Learning · Computer Science 2024-10-03 Yangming Li , Chieh-Hsin Lai , Carola-Bibiane Schönlieb , Yuki Mitsufuji , Stefano Ermon

For multivariate co-generation in scientific applications, we advocate pairwise block rather than joint modeling of all variables. This design mitigates the computational burden and data imbalance. To this end, we propose an Annealed…

Machine Learning · Computer Science 2026-03-10 Hantao Zhang , Jieke Wu , Mingda Xu , Xiao Hu , Yingxuan You , Pascal Fua

Diffusion generative models have excelled at diverse image generation and reconstruction tasks across fields. A less explored avenue is their application to discriminative tasks involving regression or classification problems. The…

Cosmology and Nongalactic Astrophysics · Physics 2025-02-26 Nayantara Mudur , Carolina Cuesta-Lazaro , Douglas P. Finkbeiner

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

We investigate the theoretical properties of general diffusion (interpolation) paths and their Langevin Monte Carlo implementation, referred to as diffusion annealed Langevin Monte Carlo (DALMC), under weak conditions on the data…

Machine Learning · Statistics 2025-02-14 Paula Cordero-Encinar , O. Deniz Akyildiz , Andrew B. Duncan

Diffusion Models~(DMs) have emerged as the dominant approach in Generative Artificial Intelligence (GenAI), owing to their remarkable performance in tasks such as text-to-image synthesis. However, practical DMs, such as stable diffusion,…

Machine Learning · Computer Science 2025-08-18 Xuhui Fan , Zhangkai Wu , Hongyu Wu

Generative diffusions are a powerful class of Monte Carlo samplers that leverage bridging Markov processes to approximate complex, high-dimensional distributions, such as those found in image processing and language models. Despite their…

Machine Learning · Statistics 2025-02-20 Zheng Zhao , Ziwei Luo , Jens Sjölund , Thomas B. Schön

Generative models have shown strong generation ability while efficient likelihood estimation is less explored. Energy-based models~(EBMs) define a flexible energy function to parameterize unnormalized densities efficiently but are notorious…

Machine Learning · Computer Science 2024-06-11 Cong Geng , Tian Han , Peng-Tao Jiang , Hao Zhang , Jinwei Chen , Søren Hauberg , Bo Li
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