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Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces…

Machine Learning · Computer Science 2025-11-12 J. Thorben Frank , Winfried Ripken , Gregor Lied , Klaus-Robert Müller , Oliver T. Unke , Stefan Chmiela

Recent advances in denoising diffusion probabilistic models have shown great success in image synthesis tasks. While there are already works exploring the potential of this powerful tool in image semantic segmentation, its application in…

Computer Vision and Pattern Recognition · Computer Science 2023-09-19 Xinrong Hu , Yu-Jen Chen , Tsung-Yi Ho , Yiyu Shi

We introduce the {\it diffusion $K$-means} clustering method on Riemannian submanifolds, which maximizes the within-cluster connectedness based on the diffusion distance. The diffusion $K$-means constructs a random walk on the similarity…

Statistics Theory · Mathematics 2020-03-17 Xiaohui Chen , Yun Yang

Most machine learning algorithms, such as classification or regression, treat the individual data point as the object of interest. Here we consider extending machine learning algorithms to operate on groups of data points. We suggest…

Machine Learning · Computer Science 2021-01-15 Danica J. Sutherland , Liang Xiong , Barnabás Póczos , Jeff Schneider

The Diffusion Probabilistic Model (DPM) has recently gained popularity in the field of computer vision, thanks to its image generation applications, such as Imagen, Latent Diffusion Models, and Stable Diffusion, which have demonstrated…

Image and Video Processing · Electrical Eng. & Systems 2023-12-27 Junde Wu , Wei Ji , Huazhu Fu , Min Xu , Yueming Jin , Yanwu Xu

In an effort to further advance semi-supervised generative and classification tasks, we propose a simple yet effective training strategy called dual pseudo training (DPT), built upon strong semi-supervised learners and diffusion models. DPT…

Computer Vision and Pattern Recognition · Computer Science 2023-11-01 Zebin You , Yong Zhong , Fan Bao , Jiacheng Sun , Chongxuan Li , Jun Zhu

Kernel mean embeddings are a popular tool that consists in representing probability measures by their infinite-dimensional mean embeddings in a reproducing kernel Hilbert space. When the kernel is characteristic, mean embeddings can be used…

Machine Learning · Computer Science 2021-06-29 Boris Muzellec , Francis Bach , Alessandro Rudi

This article proposes an active learning method for high dimensional data, based on intrinsic data geometries learned through diffusion processes on graphs. Diffusion distances are used to parametrize low-dimensional structures on the…

Machine Learning · Computer Science 2019-05-31 Mauro Maggioni , James M. Murphy

We introduce DP-FinDiff, a differentially private diffusion framework for synthesizing mixed-type tabular data. DP-FinDiff employs embedding-based representations for categorical features, reducing encoding overhead and scaling to…

Machine Learning · Computer Science 2025-12-02 Timur Sattarov , Marco Schreyer , Damian Borth

Diffusion Models (DMs) have impressive capabilities among generation models, but are limited to slower inference speeds and higher computational costs. Previous works utilize one-shot structure pruning to derive lightweight DMs from…

Machine Learning · Computer Science 2025-01-17 Ben Wan , Tianyi Zheng , Zhaoyu Chen , Yuxiao Wang , Jia Wang

In image set classification, a considerable progress has been made by representing original image sets on Grassmann manifolds. In order to extend the advantages of the Euclidean based dimensionality reduction methods to the Grassmann…

Computer Vision and Pattern Recognition · Computer Science 2022-01-25 Rui Wang , Xiao-Jun Wu , Kai-Xuan Chen , Josef Kittler

Constructing reduced representations of high-dimensional systems is a fundamental problem in physical chemistry. Many unsupervised machine learning methods can automatically find such low-dimensional representations. However, an often…

Chemical Physics · Physics 2024-04-04 Jakub Rydzewski

In the Wireless Localization Matching Problem (WLMP) the challenge is to match pieces of equipment with a set of candidate locations based on wireless signal measurements taken by the pieces of equipment. This challenge is complicated by…

Signal Processing · Electrical Eng. & Systems 2019-08-15 Amin Ghafourian , Orestis Georgiou , Edmund Barter , Thilo Gross

Approximating non-linear kernels using feature maps has gained a lot of interest in recent years due to applications in reducing training and testing times of SVM classifiers and other kernel based learning algorithms. We extend this line…

Machine Learning · Computer Science 2015-03-20 Purushottam Kar , Harish Karnick

Diffusion probabilistic models (DPMs) which employ explicit likelihood characterization and a gradual sampling process to synthesize data, have gained increasing research interest. Despite their huge computational burdens due to the large…

Computer Vision and Pattern Recognition · Computer Science 2024-05-09 Yuheng Fan , Hanxi Liao , Shiqi Huang , Yimin Luo , Huazhu Fu , Haikun Qi

Recently, diffusion probabilistic models (DPMs) have achieved promising results in diverse generative tasks. A typical DPM framework includes a forward process that gradually diffuses the data distribution and a reverse process that…

Machine Learning · Computer Science 2023-10-31 Tianyu Pang , Cheng Lu , Chao Du , Min Lin , Shuicheng Yan , Zhijie Deng

Strong generative models can accurately learn channel distributions. This could save recurring costs for physical measurements of the channel. Moreover, the resulting differentiable channel model supports training neural encoders by…

Information Theory · Computer Science 2024-06-12 Muah Kim , Rick Fritschek , Rafael F. Schaefer

Diffusion Probabilistic Models (DPMs) have been recently utilized to deal with various blind image restoration (IR) tasks, where they have demonstrated outstanding performance in terms of perceptual quality. However, the task-specific…

Computer Vision and Pattern Recognition · Computer Science 2025-10-07 Magauiya Zhussip , Iaroslav Koshelev , Stamatis Lefkimmiatis

Diffusion models have demonstrated exceptional efficacy in various generative applications. While existing models focus on minimizing a weighted sum of denoising score matching losses for data distribution modeling, their training primarily…

Computer Vision and Pattern Recognition · Computer Science 2024-03-07 Ling Yang , Haotian Qian , Zhilong Zhang , Jingwei Liu , Bin Cui

Generative models of graphs based on discrete Denoising Diffusion Probabilistic Models (DDPMs) offer a principled approach to molecular generation by systematically removing structural noise through iterative atom and bond adjustments.…

Machine Learning · Computer Science 2025-11-03 Matteo Ninniri , Marco Podda , Davide Bacciu