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Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

Computational Engineering, Finance, and Science · Computer Science 2023-01-10 Fang Wu , Stan Z. Li

We focus on the problem of estimating the change in the dependency structures of two $p$-dimensional Gaussian Graphical models (GGMs). Previous studies for sparse change estimation in GGMs involve expensive and difficult non-smooth…

Machine Learning · Computer Science 2018-05-24 Beilun Wang , Arshdeep Sekhon , Yanjun Qi

Federated learning (FL) allows for collaborative model training across decentralized clients while preserving privacy by avoiding data sharing. However, current FL methods assume conditional independence between client models, limiting the…

Machine Learning · Statistics 2024-05-28 Conor Hassan , Joshua J Bon , Elizaveta Semenova , Antonietta Mira , Kerrie Mengersen

We tackle the problem of sampling from intractable high-dimensional density functions, a fundamental task that often appears in machine learning and statistics. We extend recent sampling-based approaches that leverage controlled stochastic…

Machine Learning · Computer Science 2024-03-12 Dinghuai Zhang , Ricky T. Q. Chen , Cheng-Hao Liu , Aaron Courville , Yoshua Bengio

We present a multi-fidelity method for uncertainty quantification of parameter estimates in complex systems, leveraging generative models trained to sample the target conditional distribution. In the Bayesian inference setting, traditional…

Machine Learning · Computer Science 2025-04-03 Caroline Tatsuoka , Minglei Yang , Dongbin Xiu , Guannan Zhang

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

Diffusion probabilistic models (DPMs), widely recognized for their potential to generate high-quality samples, tend to go unnoticed in representation learning. While recent progress has highlighted their potential for capturing visual…

Machine Learning · Computer Science 2025-05-09 Dingshuo Chen , Shuchen Xue , Liuji Chen , Yingheng Wang , Qiang Liu , Shu Wu , Zhi-Ming Ma , Liang Wang

Diffusion Probabilistic Models (DPMs) are a well-established class of diffusion models for unconditional image generation, while SGMSE+ is a well-established conditional diffusion model for speech enhancement. One of the downsides of…

Audio and Speech Processing · Electrical Eng. & Systems 2026-03-11 Bunlong Lay , Timo Gerkmann

This paper introduces a new approach to generating sample paths of unknown Markovian stochastic differential equations (SDEs) using diffusion models, a class of generative AI methods commonly employed in image and video applications. Unlike…

Machine Learning · Computer Science 2026-03-17 Xuefeng Gao , Jiale Zha , Xun Yu Zhou

We introduce a guided stochastic sampling method that augments sampling from diffusion models with physics-based guidance derived from partial differential equation (PDE) residuals and observational constraints, ensuring generated samples…

Machine Learning · Computer Science 2026-05-28 Andrew Millard , Fredrik Lindsten , Zheng Zhao

The task of steel surface defect recognition is an industrial problem with great industry values. The data insufficiency is the major challenge in training a robust defect recognition network. Existing methods have investigated to enlarge…

Computer Vision and Pattern Recognition · Computer Science 2024-05-06 Yichun Tai , Kun Yang , Tao Peng , Zhenzhen Huang , Zhijiang Zhang

The key task of physical simulation is to solve partial differential equations (PDEs) on discretized domains, which is known to be costly. In particular, high-fidelity solutions are much more expensive than low-fidelity ones. To reduce the…

Machine Learning · Statistics 2020-06-11 Zheng Wang , Wei Xing , Robert Kirby , Shandian Zhe

Diffusion models have emerged as powerful generative tools with applications in computer vision and scientific machine learning (SciML), where they have been used to solve large-scale probabilistic inverse problems. Traditionally, these…

Denosing diffusion model, as a generative model, has received a lot of attention in the field of image generation recently, thanks to its powerful generation capability. However, diffusion models have not yet received sufficient research in…

Computer Vision and Pattern Recognition · Computer Science 2023-04-12 ZiHan Cao , ShiQi Cao , Xiao Wu , JunMing Hou , Ran Ran , Liang-Jian Deng

Generating graph-structured data requires learning the underlying distribution of graphs. Yet, this is a challenging problem, and the previous graph generative methods either fail to capture the permutation-invariance property of graphs or…

Machine Learning · Computer Science 2022-06-16 Jaehyeong Jo , Seul Lee , Sung Ju Hwang

Diffusion models have recently emerged as powerful stochastic frameworks for high-dimensional inference and generation. However, existing applications to partial differential equations (PDEs) predominantly rely on physics-informed training…

Numerical Analysis · Mathematics 2026-04-03 Yi Bing , Liu Jia , Fu Jinyang , Peng Xiang

Computational fluid dynamics (CFD) provides high-fidelity simulations of fluid flows but remains computationally expensive for many-query applications. In recent years deep learning (DL) has been used to construct data-driven fluid-dynamic…

Machine Learning · Computer Science 2026-04-13 David Ramos , Lucas Lacasa , Fermín Gutiérrez , Eusebio Valero , Gonzalo Rubio

We propose a deep learning-based surrogate model for stochastic simulators. The basic idea is to use generative neural network to approximate the stochastic response. The challenge with such a framework resides in designing the network…

Machine Learning · Computer Science 2021-10-27 Akshay Thakur , Souvik Chakraborty

Diffusion models have emerged as powerful generative frameworks by progressively adding noise to data through a forward process and then reversing this process to generate realistic samples. While these models have achieved strong…

Machine Learning · Computer Science 2025-03-04 Xingzhuo Guo , Yu Zhang , Baixu Chen , Haoran Xu , Jianmin Wang , Mingsheng Long

Generative models can be categorized into two types: explicit generative models that define explicit density forms and allow exact likelihood inference, such as score-based diffusion models (SDMs) and normalizing flows; implicit generative…

Machine Learning · Statistics 2023-07-06 Jingwei Zhang , Han Shi , Jincheng Yu , Enze Xie , Zhenguo Li