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Accurately predicting long-horizon molecular dynamics (MD) trajectories remains a significant challenge, as existing deep learning methods often struggle to retain fidelity over extended simulations. We hypothesize that one key factor…

Machine Learning · Computer Science 2025-07-01 Fang Sun , Zijie Huang , Haixin Wang , Huacong Tang , Xiao Luo , Wei Wang , Yizhou Sun

We propose GRAM-DIFF, a Gram-matrix-guided diffusion framework for semi-blind multiple input multiple output (MIMO) channel estimation. Recent diffusion-based estimators leverage learned generative priors to improve pilot-based channel…

Information Theory · Computer Science 2026-02-18 Xinyuan Wang , Krishna Narayanan

We propose the Fourier Adaptive Lite Diffusion Architecture (FALDA), a novel probabilistic framework for time series forecasting. First, we introduce the Diffusion Model for Residual Regression (DMRR) framework, which unifies…

Machine Learning · Computer Science 2025-05-19 Xinyan Wang , Rui Dai , Kaikui Liu , Xiangxiang Chu

Distribution shifts between training and testing datasets significantly impair the model performance on graph learning. A commonly-taken causal view in graph invariant learning suggests that stable predictive features of graphs are causally…

Machine Learning · Computer Science 2025-12-10 Bohan Wang , Yurui Chang , Wei Jin , Lu Lin

Predicting pedestrian crossing intentions is crucial for the navigation of mobile robots and intelligent vehicles. Although recent deep learning-based models have shown significant success in forecasting intentions, few consider incomplete…

Computer Vision and Pattern Recognition · Computer Science 2025-11-04 Yu Liu , Zhijie Liu , Zedong Yang , You-Fu Li , He Kong

We present a novel geometric perspective on the latent space of diffusion models. We first show that the standard pullback approach, utilizing the deterministic probability flow ODE decoder, is fundamentally flawed. It provably forces…

Machine Learning · Computer Science 2026-02-27 Rafał Karczewski , Markus Heinonen , Alison Pouplin , Søren Hauberg , Vikas Garg

Enhancing the efficiency of high-quality image generation using Diffusion Models (DMs) is a significant challenge due to the iterative nature of the process. Flow Matching (FM) is emerging as a powerful generative modeling paradigm based on…

Computer Vision and Pattern Recognition · Computer Science 2025-05-28 Pascal Zwick , Nils Friederich , Maximilian Beichter , Lennart Hilbert , Ralf Mikut , Oliver Bringmann

Denoising diffusion models have become ubiquitous for generative modeling. The core idea is to transport the data distribution to a Gaussian by using a diffusion. Approximate samples from the data distribution are then obtained by…

Diffusion models have recently emerged as a powerful framework for generative modeling. They consist of a forward process that perturbs input data with Gaussian white noise and a reverse process that learns a score function to generate…

Out-of-distribution (OOD) detection is a crucial part of deploying machine learning models safely. It has been extensively studied with a plethora of methods developed in the literature. This problem is tackled with an OOD score…

Computer Vision and Pattern Recognition · Computer Science 2024-01-19 Jingqiu Zhou , Aojun Zhou , Hongsheng Li

Denoising diffusion bridge models (DDBMs) are a powerful variant of diffusion models for interpolating between two arbitrary paired distributions given as endpoints. Despite their promising performance in tasks like image translation, DDBMs…

Machine Learning · Computer Science 2025-05-01 Kaiwen Zheng , Guande He , Jianfei Chen , Fan Bao , Jun Zhu

Unsupervised out-of-distribution (OOD) detection aims to identify out-of-domain data by learning only from unlabeled In-Distribution (ID) training samples, which is crucial for developing a safe real-world machine learning system. Current…

Computer Vision and Pattern Recognition · Computer Science 2026-02-03 Ying Yang , De Cheng , Chaowei Fang , Yubiao Wang , Changzhe Jiao , Lechao Cheng , Nannan Wang

We present DEF (\textbf{\ul{D}}iffusion-augmented \textbf{\ul{E}}nsemble \textbf{\ul{F}}orecasting), a novel approach for generating initial condition perturbations. Modern approaches to initial condition perturbations are primarily…

Machine Learning · Computer Science 2025-06-10 David Millard , Arielle Carr , Stéphane Gaudreault , Ali Baheri

Diffusion and flow-based models are ubiquitously used for generative modelling and density estimation. They admit a deterministic probability flow ordinary differential equation (PF-ODE), analogous to continuous normalizing flows (CNFs),…

Machine Learning · Statistics 2026-05-19 Gurjeet Jagwani , Stephen Thorp , Sinan Deger , Hiranya Peiris

Score-based diffusion models learn to reverse a stochastic differential equation that maps data to noise. However, for complex tasks, numerical error can compound and result in highly unnatural samples. Previous work mitigates this drift…

Machine Learning · Statistics 2023-06-12 Aaron Lou , Stefano Ermon

This study introduces a novel point-wise diffusion model that processes spatio-temporal points independently to efficiently predict complex physical systems with shape variations. This methodological contribution lies in applying forward…

Computational Physics · Physics 2025-08-05 Jiyong Kim , Sunwoong Yang , Namwoo Kang

Out-of-distribution (OOD) detection is a critical task for safe deployment of learning systems in the open world setting. In this work, we investigate the use of feature density estimation via normalizing flows for OOD detection and present…

Computer Vision and Pattern Recognition · Computer Science 2024-05-01 Evan D. Cook , Marc-Antoine Lavoie , Steven L. Waslander

Graph Out-of-Distribution (OOD) detection aims to identify whether a test graph deviates from the distribution of graphs observed during training, which is critical for ensuring the reliability of Graph Neural Networks (GNNs) when deployed…

Machine Learning · Computer Science 2026-02-20 Luzhi Wang , Xuanshuo Fu , He Zhang , Chuang Liu , Xiaobao Wang , Hongbo Liu

Diffusion models are the mainstream approach for time series generation tasks. However, existing diffusion models for time series generation require retraining the entire framework to introduce specific conditional guidance. There also…

Machine Learning · Computer Science 2025-09-25 Mingchun Sun , Rongqiang Zhao , Hengrui Hu , Songyu Ding , Jie Liu

Diffusion and Schr\"{o}dinger Bridge models have established state-of-the-art performance in generative modeling but are often hampered by significant computational costs and complex training procedures. While continuous-time bridges…

Machine Learning · Computer Science 2025-12-16 Maria Khilchuk , Vladimir Latypov , Pavel Kleshchev , Alexander Hvatov