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The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Biomolecules · Quantitative Biology 2025-01-09 Bobin Yang , Jie Deng , Zhenghan Chen , Ruoxue Wu

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible…

Machine Learning · Computer Science 2024-04-12 Minshuo Chen , Song Mei , Jianqing Fan , Mengdi Wang

We present a concise, self-contained derivation of diffusion-based generative models. Starting from basic properties of Gaussian distributions (densities, quadratic expectations, re-parameterisation, products, and KL divergences), we…

Machine Learning · Computer Science 2025-11-18 Sepehr Maleki , Negar Pourmoazemi

Generative models such as Generative Adversarial Networks (GANs) and Variational Auto-Encoders (VAEs) are widely utilized to model the generative process of user interactions. However, these generative models suffer from intrinsic…

Information Retrieval · Computer Science 2025-06-26 Wenjie Wang , Yiyan Xu , Fuli Feng , Xinyu Lin , Xiangnan He , Tat-Seng Chua

The generative priors of pre-trained latent diffusion models (DMs) have demonstrated great potential to enhance the visual quality of image super-resolution (SR) results. However, the noise sampling process in DMs introduces randomness in…

Image and Video Processing · Electrical Eng. & Systems 2024-09-26 Lingchen Sun , Rongyuan Wu , Jie Liang , Zhengqiang Zhang , Hongwei Yong , Lei Zhang

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

Generative Adversarial Networks (GANs) have been widely used for generating photo-realistic images. A variant of GANs called super-resolution GAN (SRGAN) has already been used successfully for image super-resolution where low resolution…

Computational Physics · Physics 2020-03-09 Akshay Subramaniam , Man Long Wong , Raunak D Borker , Sravya Nimmagadda , Sanjiva K Lele

This paper explores the challenges and benefits of a trainable destruction process in diffusion samplers -- diffusion-based generative models trained to sample an unnormalised density without access to data samples. Contrary to the majority…

Diffusion generative models transform noise into data by inverting a process that progressively adds noise to data samples. Inspired by concepts from the renormalization group in physics, which analyzes systems across different scales, we…

Machine Learning · Computer Science 2024-10-04 Mathis Gerdes , Max Welling , Miranda C. N. Cheng

With the rapid development of diffusion models and flow-based generative models, there has been a surge of interests in solving noisy linear inverse problems, e.g., super-resolution, deblurring, denoising, colorization, etc, with generative…

Machine Learning · Computer Science 2024-10-22 Xiangming Meng , Yoshiyuki Kabashima

Diffusion models recently developed for generative AI tasks can produce high-quality samples while still maintaining diversity among samples to promote mode coverage, providing a promising path for learning stochastic closure models.…

Machine Learning · Computer Science 2026-02-20 Xinghao Dong , Huchen Yang , Jin-long Wu

Accurately capturing the full-range response of structures is crucial in structural health monitoring (SHM) for ensuring safety and operational integrity. However, limited sensor deployment due to cost, accessibility, or scale often hinders…

Computational Engineering, Finance, and Science · Computer Science 2025-09-25 Wingho Feng , Quanwang Li , Chen Wang , Jian-sheng Fan

Diffusion models are powerful generative models that achieve state-of-the-art performance in image synthesis. However, training them demands substantial amounts of data and computational resources. Continual learning would allow for…

Machine Learning · Computer Science 2025-03-05 Sergi Masip , Pau Rodriguez , Tinne Tuytelaars , Gido M. van de Ven

Machine learning (ML) offers a computationally efficient approach for generating large ensembles of high-resolution climate projections, but deterministic ML methods often smooth fine-scale structures and underestimate extremes. While…

The precise simulation of turbulent flows holds immense significance across various scientific and engineering domains, including climate science, freshwater science, and energy-efficient manufacturing. Within the realm of simulating…

Fluid Dynamics · Physics 2024-12-31 Shengyu Chen , Peyman Givi , Can Zheng , Xiaowei Jia

Computational imaging is crucial in many disciplines from autonomous driving to life sciences. However, traditional model-driven and iterative methods consume large computational power and lack scalability for imaging. Deep learning (DL) is…

Image and Video Processing · Electrical Eng. & Systems 2024-08-26 Weiru Fan , Xiaobin Tang , Yiyi Liao , Da-Wei Wang

We present a method to downscale idealized geophysical fluid simulations using generative models based on diffusion maps. By analyzing the Fourier spectra of images drawn from different data distributions, we show how one can chain together…

Machine Learning · Computer Science 2023-05-04 Tobias Bischoff , Katherine Deck

Simulating turbulent flows is crucial for a wide range of applications, and machine learning-based solvers are gaining increasing relevance. However, achieving temporal stability when generalizing to longer rollout horizons remains a…

Machine Learning · Computer Science 2024-12-12 Georg Kohl , Li-Wei Chen , Nils Thuerey

In this paper, deep learning (DL) methods are evaluated in the context of turbulent flows. Various generative adversarial networks (GANs) are discussed with respect to their suitability for understanding and modeling turbulence. Wasserstein…

Fluid Dynamics · Physics 2022-10-31 Mathis Bode , Michael Gauding , Jens Henrik Göbbert , Baohao Liao , Jenia Jitsev , Heinz Pitsch

The present research proposes a new memory-efficient method using diffusion models to inject turbulent inflow conditions into Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS) for various flow problems. A guided diffusion…