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Normalizing flows are objects used for modeling complicated probability density functions, and have attracted considerable interest in recent years. Many flexible families of normalizing flows have been developed. However, the focus to date…

Methodology · Statistics 2023-01-18 Tin Lok James Ng , Andrew Zammit-Mangion

We propose an algorithm for learning a conditional generative model of a molecule given a target. Specifically, given a receptor molecule that one wishes to bind to, the conditional model generates candidate ligand molecules that may bind…

Machine Learning · Computer Science 2022-11-10 Eyal Rozenberg , Daniel Freedman

Normalizing flows are invertible neural networks with tractable change-of-volume terms, which allow optimization of their parameters to be efficiently performed via maximum likelihood. However, data of interest are typically assumed to live…

Machine Learning · Statistics 2021-11-04 Anthony L. Caterini , Gabriel Loaiza-Ganem , Geoff Pleiss , John P. Cunningham

Normalizing flows define a probability distribution by an explicit invertible transformation $\boldsymbol{\mathbf{z}}=f(\boldsymbol{\mathbf{x}})$. In this work, we present implicit normalizing flows (ImpFlows), which generalize normalizing…

Machine Learning · Statistics 2021-03-18 Cheng Lu , Jianfei Chen , Chongxuan Li , Qiuhao Wang , Jun Zhu

In the past few years, deep generative models, such as generative adversarial networks \autocite{GAN}, variational autoencoders \autocite{vaepaper}, and their variants, have seen wide adoption for the task of modelling complex data…

Machine Learning · Statistics 2020-09-02 Guilherme G. P. Freitas Pires , Mário A. T. Figueiredo

Systems biology relies on mathematical models that often involve complex and intractable likelihood functions, posing challenges for efficient inference and model selection. Generative models, such as normalizing flows, have shown…

Quantitative Methods · Quantitative Biology 2023-12-06 Vincent D. Zaballa , Elliot E. Hui

Due to the success of generative flows to model data distributions, they have been explored in inverse problems. Given a pre-trained generative flow, previous work proposed to minimize the 2-norm of the latent variables as a regularization…

Computer Vision and Pattern Recognition · Computer Science 2022-05-30 José A. Chávez

Many components of data analysis in high energy physics and beyond require morphing one dataset into another. This is commonly solved via reweighting, but there are many advantages of preserving weights and shifting the data points instead.…

High Energy Physics - Phenomenology · Physics 2023-11-22 Tobias Golling , Samuel Klein , Radha Mastandrea , Benjamin Nachman , John Andrew Raine

Recently normalizing flows (NFs) have demonstrated state-of-the-art performance on modeling 3D point clouds while allowing sampling with arbitrary resolution at inference time. However, these flow-based models still require long training…

Computer Vision and Pattern Recognition · Computer Science 2021-12-01 Janis Postels , Mengya Liu , Riccardo Spezialetti , Luc Van Gool , Federico Tombari

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies…

Machine Learning · Statistics 2021-12-01 Jonas Köhler , Andreas Krämer , Frank Noé

Normalizing flows have received a great deal of recent attention as they allow flexible generative modeling as well as easy likelihood computation. While a wide variety of flow models have been proposed, there is little formal understanding…

Machine Learning · Computer Science 2020-06-02 Zhifeng Kong , Kamalika Chaudhuri

Flow-based generative models are composed of invertible transformations between two random variables of the same dimension. Therefore, flow-based models cannot be adequately trained if the dimension of the data distribution does not match…

Computer Vision and Pattern Recognition · Computer Science 2020-11-17 Hyeongju Kim , Hyeonseung Lee , Woo Hyun Kang , Joun Yeop Lee , Nam Soo Kim

We show that standard ResNet architectures can be made invertible, allowing the same model to be used for classification, density estimation, and generation. Typically, enforcing invertibility requires partitioning dimensions or restricting…

Machine Learning · Computer Science 2019-05-21 Jens Behrmann , Will Grathwohl , Ricky T. Q. Chen , David Duvenaud , Jörn-Henrik Jacobsen

Normalizing flows, diffusion normalizing flows and variational autoencoders are powerful generative models. This chapter provides a unified framework to handle these approaches via Markov chains. We consider stochastic normalizing flows as…

Machine Learning · Computer Science 2023-02-06 Paul Hagemann , Johannes Hertrich , Gabriele Steidl

Normalizing flows (NFs) have become a prominent method for deep generative models that allow for an analytic probability density estimation and efficient synthesis. However, a flow-based network is considered to be inefficient in parameter…

Machine Learning · Computer Science 2020-10-26 Sang-gil Lee , Sungwon Kim , Sungroh Yoon

Existing machine learning methods for causal inference usually estimate quantities expressed via the mean of potential outcomes (e.g., average treatment effect). However, such quantities do not capture the full information about the…

Machine Learning · Computer Science 2023-06-21 Valentyn Melnychuk , Dennis Frauen , Stefan Feuerriegel

The distinctive architectural features of normalizing flows (NFs), notably bijectivity and tractable Jacobians, make them well-suited for generative modeling. Invertible neural networks (INNs) build on these principles to address supervised…

Machine Learning · Computer Science 2026-02-25 Shubhanshu Shekhar , Mohammad Javad Khojasteh , Ananya Acharya , Tony Tohme , Kamal Youcef-Toumi

In this work, we demonstrate how to reliably estimate epistemic uncertainty while maintaining the flexibility needed to capture complicated aleatoric distributions. To this end, we propose an ensemble of Normalizing Flows (NF), which are…

Machine Learning · Computer Science 2023-10-05 Lucas Berry , David Meger

Normalizing flows are a class of flexible deep generative models that offer easy likelihood computation. Despite their empirical success, there is little theoretical understanding of their expressiveness. In this work, we study residual…

Machine Learning · Computer Science 2021-06-28 Zhifeng Kong , Kamalika Chaudhuri

Deep generative frameworks including GANs and normalizing flow models have proven successful at filling in missing values in partially observed data samples by effectively learning -- either explicitly or implicitly -- complex,…

Machine Learning · Computer Science 2021-04-06 Edgar A. Bernal