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The Boltzmann distribution of a protein provides a roadmap to all of its functional states. Normalizing flows are a promising tool for modeling this distribution, but current methods are intractable for typical pharmacological targets; they…

Machine Learning · Computer Science 2024-01-10 Joseph C. Kim , David Bloore , Karan Kapoor , Jun Feng , Ming-Hong Hao , Mengdi Wang

Normalizing Flows are generative models which produce tractable distributions where both sampling and density evaluation can be efficient and exact. The goal of this survey article is to give a coherent and comprehensive review of the…

Machine Learning · Statistics 2020-06-09 Ivan Kobyzev , Simon J. D. Prince , Marcus A. Brubaker

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

Normalizing flows are a powerful tool to create flexible probability distributions with a wide range of potential applications in cosmology. Here we are studying normalizing flows which represent cosmological observables at field level,…

Cosmology and Nongalactic Astrophysics · Physics 2021-05-26 Adam Rouhiainen , Utkarsh Giri , Moritz Münchmeyer

Normalizing flows have arisen as a tool to accelerate Monte Carlo sampling for lattice field theories. This work reviews recent progress in applying normalizing flows to 4-dimensional nonabelian gauge theories, focusing on two advancements:…

High Energy Physics - Lattice · Physics 2025-02-04 Ryan Abbott , Denis Boyda , Daniel C. Hackett , Gurtej Kanwar , Fernando Romero-López , Phiala E. Shanahan , Julian M. Urban

Normalizing flows are a class of generative models that enable exact likelihood evaluation. While these models have already found various applications in particle physics, normalizing flows are not flexible enough to model many of the…

High Energy Physics - Phenomenology · Physics 2022-09-07 Rob Verheyen

Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its potential for equilibrium sampling in condensed-phase systems…

Computational Physics · Physics 2026-03-31 Emil Hoffmann , Maximilian Schebek , Leon Klein , Frank Noé , Jutta Rogal

We study the consequences of mode-collapse of normalizing flows in the context of lattice field theory. Normalizing flows allow for independent sampling. For this reason, it is hoped that they can avoid the tunneling problem of local-update…

High Energy Physics - Lattice · Physics 2023-11-06 Kim A. Nicoli , Christopher J. Anders , Tobias Hartung , Karl Jansen , Pan Kessel , Shinichi Nakajima

Normalizing flows are a class of machine learning models used to construct a complex distribution through a bijective mapping of a simple base distribution. We demonstrate that normalizing flows are particularly well suited as a Monte Carlo…

Nuclear Theory · Physics 2021-08-11 Jack Brady , Pengsheng Wen , Jeremy W. Holt

In this work, we investigate the use of normalizing flows to model conditional distributions. In particular, we use our proposed method to analyze inverse problems with invertible neural networks by maximizing the posterior likelihood. Our…

Machine Learning · Computer Science 2019-11-07 Zhisheng Xiao , Qing Yan , Yali Amit

Efficient sampling of the Boltzmann distribution of molecular systems is a long-standing challenge. Recently, instead of generating long molecular dynamics simulations, generative machine learning methods such as normalizing flows have been…

Machine Learning · Computer Science 2024-08-06 Henrik Schopmans , Pascal Friederich

Flows are exact-likelihood generative neural networks that transform samples from a simple prior distribution to the samples of the probability distribution of interest. Boltzmann Generators (BG) combine flows and statistical mechanics to…

Machine Learning · Statistics 2019-10-03 Jonas Köhler , Leon Klein , Frank Noé

Algorithms based on normalizing flows are emerging as promising machine learning approaches to sampling complicated probability distributions in a way that can be made asymptotically exact. In the context of lattice field theory,…

Normalizing flows are powerful non-parametric statistical models that function as a hybrid between density estimators and generative models. Current learning algorithms for normalizing flows assume that data points are sampled…

Machine Learning · Computer Science 2023-05-31 Matthias Kirchler , Christoph Lippert , Marius Kloft

The recent introduction of Machine Learning techniques, especially Normalizing Flows, for the sampling of lattice gauge theories has shed some hope on improving the sampling efficiency of the traditional Hybrid Monte Carlo (HMC) algorithm.…

High Energy Physics - Lattice · Physics 2023-09-21 David Albandea , Luigi Del Debbio , Pilar Hernández , Richard Kenway , Joe Marsh Rossney , Alberto Ramos

Modeling real-world distributions can often be challenging due to sample data that are subjected to perturbations, e.g., instrumentation errors, or added random noise. Since flow models are typically nonlinear algorithms, they amplify these…

Machine Learning · Computer Science 2022-10-11 Sameera Ramasinghe , Kasun Fernando , Salman Khan , Nick Barnes

We present a computational framework for efficient learning, sampling, and distribution of general Bayesian posterior distributions. The framework leverages a machine learning approach for the construction of normalizing flows for the…

Nuclear Theory · Physics 2023-10-10 Yukari Yamauchi , Landon Buskirk , Pablo Giuliani , Kyle Godbey

Normalising flows are tractable probabilistic models that leverage the power of deep learning to describe a wide parametric family of distributions, all while remaining trainable using maximum likelihood. We discuss how these methods can be…

Machine Learning · Computer Science 2020-07-14 Simon Alexanderson , Gustav Eje Henter

Normalizing flows are a class of deep generative models that are especially interesting for modeling probability distributions in physics, where the exact likelihood of flows allows reweighting to known target energy functions and computing…

Machine Learning · Statistics 2023-11-27 Leon Klein , Andreas Krämer , Frank Noé

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…

Machine Learning · Computer Science 2023-06-08 Jonas Köhler , Michele Invernizzi , Pim de Haan , Frank Noé