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We present a machine-learning approach, based on normalizing flows, for modelling atomic solids. Our model transforms an analytically tractable base distribution into the target solid without requiring ground-truth samples for training. We…

The successful training of deep neural networks requires addressing challenges such as overfitting, numerical instabilities leading to divergence, and increasing variance in the residual stream. A common solution is to apply regularization…

Machine Learning · Computer Science 2025-11-20 Jörg K. H. Franke , Urs Spiegelhalter , Marianna Nezhurina , Jenia Jitsev , Frank Hutter , Michael Hefenbrock

This paper presents a novel generative model to synthesize fluid simulations from a set of reduced parameters. A convolutional neural network is trained on a collection of discrete, parameterizable fluid simulation velocity fields. Due to…

Machine Learning · Computer Science 2019-09-05 Byungsoo Kim , Vinicius C. Azevedo , Nils Thuerey , Theodore Kim , Markus Gross , Barbara Solenthaler

Pairwise Markov Random Fields (MRFs) or undirected graphical models are parsimonious representations of joint probability distributions. Variables correspond to nodes of a graph, with edges between nodes corresponding to conditional…

Statistics Theory · Mathematics 2018-09-18 Eric Janofsky

Current density modeling approaches suffer from at least one of the following shortcomings: expensive training, slow inference, approximate likelihood, mode collapse or architectural constraints like bijective mappings. We propose a simple…

Machine Learning · Computer Science 2025-10-01 Marcello Massimo Negri , Jonathan Aellen , Manuel Jahn , AmirEhsan Khorashadizadeh , Volker Roth

We present a continuous formulation of machine learning, as a problem in the calculus of variations and differential-integral equations, in the spirit of classical numerical analysis. We demonstrate that conventional machine learning models…

Numerical Analysis · Mathematics 2020-10-02 Weinan E , Chao Ma , Lei Wu

We construct a gauge invariant regularisation scheme for pure SU(N) Yang-Mills theory in fixed dimension four or less (for N = infinity in all dimensions), with a physical cutoff scale Lambda, by using covariant higher derivatives and…

High Energy Physics - Theory · Physics 2009-11-07 Stefano Arnone , Yuri A. Kubyshin , Tim R. Morris , John F. Tighe

A critical challenge of federated learning is data heterogeneity and imbalance across clients, which leads to inconsistency between local networks and unstable convergence of global models. To alleviate the limitations, we propose a novel…

Machine Learning · Computer Science 2022-07-15 Jinkyu Kim , Geeho Kim , Bohyung Han

Normalizing flows are exact-likelihood generative neural networks which approximately transform samples from a simple prior distribution to samples of the probability distribution of interest. Recent work showed that such generative models…

Machine Learning · Statistics 2020-10-27 Jonas Köhler , Leon Klein , Frank Noé

The computational cost associated with simulating fluid flows can make it infeasible to run many simulations across multiple flow conditions. Building upon concepts from generative modeling, we introduce a new method for learning neural…

Computational Physics · Physics 2019-12-17 Jeremy Morton , Freddie D. Witherden , Mykel J. Kochenderfer

Normalizing flows are a widely used class of latent-variable generative models with a tractable likelihood. Affine-coupling (Dinh et al, 2014-16) models are a particularly common type of normalizing flows, for which the Jacobian of the…

Machine Learning · Computer Science 2021-07-08 Holden Lee , Chirag Pabbaraju , Anish Sevekari , Andrej Risteski

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

This paper presents a parameter scan technique for BSM signal models based on normalizing flow. Normalizing flow is a type of deep learning model that transforms a simple probability distribution into a complex probability distribution as…

Data Analysis, Statistics and Probability · Physics 2024-09-23 Masahiko Saito , Masahiro Morinaga , Tomoe Kishimoto , Junichi Tanaka

Optimization and generalization are two essential aspects of statistical machine learning. In this paper, we propose a framework to connect optimization with generalization by analyzing the generalization error based on the optimization…

Machine Learning · Statistics 2022-10-13 Fusheng Liu , Haizhao Yang , Soufiane Hayou , Qianxiao Li

Normalizing flows are among the most popular paradigms in generative modeling, especially for images, primarily because we can efficiently evaluate the likelihood of a data point. This is desirable both for evaluating the fit of a model,…

Machine Learning · Computer Science 2021-06-29 Frederic Koehler , Viraj Mehta , Andrej Risteski

Normalizing Flows explicitly maximize a full-dimensional likelihood on the training data. However, real data is typically only supported on a lower-dimensional manifold leading the model to expend significant compute on modeling noise.…

Machine Learning · Computer Science 2024-06-28 Peter Sorrenson , Felix Draxler , Armand Rousselot , Sander Hummerich , Lea Zimmermann , Ullrich Köthe

This paper presents a normalization mechanism called Instance-Level Meta Normalization (ILM~Norm) to address a learning-to-normalize problem. ILM~Norm learns to predict the normalization parameters via both the feature feed-forward and the…

Machine Learning · Computer Science 2019-04-09 Songhao Jia , Ding-Jie Chen , Hwann-Tzong Chen

Emerging sampling algorithms based on normalizing flows have the potential to solve ergodicity problems in lattice calculations. Furthermore, it has been noted that flows can be used to compute thermodynamic quantities which are difficult…

High Energy Physics - Lattice · Physics 2023-10-02 Jan M. Pawlowski , Julian M. Urban

We present a procedure for reconstructing the decision function of an artificial neural network as a simple function of the input, provided the decision function is sufficiently symmetric. In this case one can easily deduce the quantity by…

Statistical Mechanics · Physics 2017-11-15 Sebastian Johann Wetzel , Manuel Scherzer

Many tasks in machine learning and signal processing can be solved by minimizing a convex function of a measure. This includes sparse spikes deconvolution or training a neural network with a single hidden layer. For these problems, we study…

Optimization and Control · Mathematics 2018-10-30 Lenaic Chizat , Francis Bach