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Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. In this work,…

Machine Learning · Computer Science 2024-11-15 Richard John , Lukas Herron , Pratyush Tiwary

Normalizing flows model probability distributions through an expressive tractable density. They transform a simple base distribution, such as a Gaussian, through a sequence of invertible functions, which are referred to as layers. These…

Diffusion models represent a class of generative models that produce data by denoising a sample corrupted by white noise. Despite the success of diffusion models in computer vision, audio synthesis, and point cloud generation, so far they…

Statistical Mechanics · Physics 2025-01-17 Kanta Masuki , Yuto Ashida

Normalizing Flows are a promising new class of algorithms for unsupervised learning based on maximum likelihood optimization with change of variables. They offer to learn a factorized component representation for complex nonlinear data and,…

Machine Learning · Computer Science 2020-02-17 Reuben Feinman , Nikhil Parthasarathy

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in…

Machine Learning · Computer Science 2023-12-13 Yuxuan Song , Jingjing Gong , Minkai Xu , Ziyao Cao , Yanyan Lan , Stefano Ermon , Hao Zhou , Wei-Ying Ma

In this work, we propose a novel technique to generate shapes from point cloud data. A point cloud can be viewed as samples from a distribution of 3D points whose density is concentrated near the surface of the shape. Point cloud generation…

Computer Vision and Pattern Recognition · Computer Science 2020-08-19 Ruojin Cai , Guandao Yang , Hadar Averbuch-Elor , Zekun Hao , Serge Belongie , Noah Snavely , Bharath Hariharan

Conditional Normalizing Flows (CNFs) are flexible generative models capable of representing complicated distributions with high dimensionality and large interdimensional correlations, making them appealing for structured output learning.…

Computer Vision and Pattern Recognition · Computer Science 2023-09-06 Mohsen Zand , Ali Etemad , Michael Greenspan

Flow Matching has emerged as a powerful framework for learning continuous transformations between distributions, enabling high-fidelity generative modeling. This work introduces Symmetrical Flow Matching (SymmFlow), a new formulation that…

Computer Vision and Pattern Recognition · Computer Science 2026-03-24 Francisco Caetano , Christiaan Viviers , Peter H. N. De With , Fons van der Sommen

We introduce a novel generative model for the representation of joint probability distributions of a possibly large number of discrete random variables. The approach uses measure transport by randomized assignment flows on the statistical…

Machine Learning · Statistics 2025-01-15 Bastian Boll , Daniel Gonzalez-Alvarado , Stefania Petra , Christoph Schnörr

Discrete flow-based models are a recently proposed class of generative models that learn invertible transformations for discrete random variables. Since they do not require data dequantization and maximize an exact likelihood objective,…

Machine Learning · Computer Science 2021-07-27 Alexandra Lindt , Emiel Hoogeboom

Recent advances in generative machine learning models rekindled research interest in the area of password guessing. Data-driven password guessing approaches based on GANs, language models and deep latent variable models have shown…

Cryptography and Security · Computer Science 2021-12-15 Giulio Pagnotta , Dorjan Hitaj , Fabio De Gaspari , Luigi V. Mancini

We propose Multiscale Flow, a generative Normalizing Flow that creates samples and models the field-level likelihood of two-dimensional cosmological data such as weak lensing. Multiscale Flow uses hierarchical decomposition of cosmological…

Cosmology and Nongalactic Astrophysics · Physics 2024-02-16 Biwei Dai , Uros Seljak

Finding a transformation between two unknown probability distributions from finite samples is crucial for modeling complex data distributions and performing tasks such as sample generation, domain adaptation and statistical inference. One…

Machine Learning · Computer Science 2024-07-11 Zhe Xiong , Qiaoqiao Ding , Xiaoqun Zhang

Building efficient and effective generative models for neural network weights has been a research focus of significant interest that faces challenges posed by the high-dimensional weight spaces of modern neural networks and their…

Machine Learning · Computer Science 2026-05-01 Saumya Gupta , Scott Biggs , Moritz Laber , Zohair Shafi , Robin Walters , Ayan Paul

Unsupervised anomaly detection and localization is crucial to the practical application when collecting and labeling sufficient anomaly data is infeasible. Most existing representation-based approaches extract normal image features with a…

Computer Vision and Pattern Recognition · Computer Science 2021-11-17 Jiawei Yu , Ye Zheng , Xiang Wang , Wei Li , Yushuang Wu , Rui Zhao , Liwei Wu

Despite significant progress in image-based 3D scene flow estimation, the performance of such approaches has not yet reached the fidelity required by many applications. Simultaneously, these applications are often not restricted to…

Computer Vision and Pattern Recognition · Computer Science 2019-01-08 Aseem Behl , Despoina Paschalidou , Simon Donné , Andreas Geiger

Data heterogeneity hinders clinical deployment of medical image analysis models, and generative data augmentation helps mitigate this issue. However, recent diffusion-based methods that synthesize image-mask pairs often ignore distribution…

Image and Video Processing · Electrical Eng. & Systems 2026-04-06 Jie Yang , Ziqi Ye , Aihua Ke , Jian Luo , Bo Cai , Xiaosong Wang

Learning generative models of 3D point clouds is one of the fundamental problems in 3D generative learning. One of the key properties of point clouds is their permutation invariance, i.e., changing the order of points in a point cloud does…

Computer Vision and Pattern Recognition · Computer Science 2025-02-19 Ka-Hei Hui , Chao Liu , Xiaohui Zeng , Chi-Wing Fu , Arash Vahdat

Flow Matching (FM) is a simulation-free method for learning a continuous and invertible flow to interpolate between two distributions, and in particular to generate data from noise. Inspired by the variational nature of the diffusion…

Machine Learning · Statistics 2025-07-14 Chen Xu , Xiuyuan Cheng , Yao Xie

Recently, studies on machine learning have focused on methods that use symmetry implicit in a specific manifold as an inductive bias. Grassmann manifolds provide the ability to handle fundamental shapes represented as shape spaces, enabling…

Machine Learning · Computer Science 2023-12-06 Ryoma Yataka , Kazuki Hirashima , Masashi Shiraishi
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