Given an inverse problem with a normalizing flow prior, we wish to estimate the distribution of the underlying signal conditioned on the observations. We approach this problem as a task of conditional inference on the pre-trained unconditional flow model. We first establish that this is computationally hard for a large class of flow models. Motivated by this, we propose a framework for approximate inference that estimates the target conditional as a composition of two flow models. This formulation leads to a stable variational inference training procedure that avoids adversarial training. Our method is evaluated on a variety of inverse problems and is shown to produce high-quality samples with uncertainty quantification. We further demonstrate that our approach can be amortized for zero-shot inference.
Helsinki Institute for Information Technology HIIT（赫尔辛基信息技术研究所（HIIT））；University of Helsinki（赫尔辛基大学）
Variational approximations are increasingly based on gradient-based optimization of expectations estimated by sampling. Handling discrete latent variables is then challenging because the sampling process is not differentiable. Continuous relaxations, such as the Gumbel-Softmax for categorical distribution, enable gradient-based optimization, but do not define a valid probability mass for discrete observations. In practice, selecting the amount of relaxation is difficult and one needs to optimize an objective that does not align with the desired one, causing problems especially with models havi…
To overcome topological constraints and improve the expressiveness of normalizing flow architectures, Wu, Köhler and Noé introduced stochastic normalizing flows which combine deterministic, learnable flow transformations with stochastic sampling methods. In this paper, we consider stochastic normalizing flows from a Markov chain point of view. In particular, we replace transition densities by general Markov kernels and establish proofs via Radon-Nikodym derivatives which allows to incorporate distributions without densities in a sound way. Further, we generalize the results for sampling from p…
Shanghai Normal University（上海师范大学）；Tongji University（同济大学）；Academy of Mathematics and Systems Science, Chinese Academy of Sciences（中国科学院数学与系统科学研究院）
We introduce in this work the normalizing field flows (NFF) for learning random fields from scattered measurements. More precisely, we construct a bijective transformation (a normalizing flow characterizing by neural networks) between a Gaussian random field with the Karhunen-Loève (KL) expansion structure and the target stochastic field, where the KL expansion coefficients and the invertible networks are trained by maximizing the sum of the log-likelihood on scattered measurements. This NFF model can be used to solve data-driven forward, inverse, and mixed forward/inverse stochastic partial d…
Utrecht University（乌得勒支大学）；Georgia Institute of Technology（佐治亚理工学院）；Microsoft（微软）
Obtaining samples from the posterior distribution of inverse problems with expensive forward operators is challenging especially when the unknowns involve the strongly heterogeneous Earth. To meet these challenges, we propose a preconditioning scheme involving a conditional normalizing flow (NF) capable of sampling from a low-fidelity posterior distribution directly. This conditional NF is used to speed up the training of the high-fidelity objective involving minimization of the Kullback-Leibler divergence between the predicted and the desired high-fidelity posterior density for indirect measu…
Emory University（埃默里大学）；University of Kentucky（肯塔基大学）
Nonlinear monotone transformations are used extensively in normalizing flows to construct invertible triangular mappings from simple distributions to complex ones. In existing literature, monotonicity is usually enforced by restricting function classes or model parameters and the inverse transformation is often approximated by root-finding algorithms as a closed-form inverse is unavailable. In this paper, we introduce a new integral-based approach termed "Atomic Unrestricted Time Machine (AUTM)", equipped with unrestricted integrands and easy-to-compute explicit inverse. AUTM offers a versatil…
The two key characteristics of a normalizing flow is that it is invertible (in particular, dimension preserving) and that it monitors the amount by which it changes the likelihood of data points as samples are propagated along the network. Recently, multiple generalizations of normalizing flows have been introduced that relax these two conditions. On the other hand, neural networks only perform a forward pass on the input, there is neither a notion of an inverse of a neural network nor is there one of its likelihood contribution. In this paper we argue that certain neural network architectures…
NF-ULA: Langevin Monte Carlo with Normalizing Flow Prior for Imaging Inverse Problems
Shanghai Jiao Tong University（上海交通大学）；University of Birmingham（伯明翰大学）；Indian Institute of Technology (IIT) Kharagpur（印度理工学院卡拉格布尔分校）；University of Cambridge（剑桥大学）
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 method uses only a single loss and is easy to train. This is an improvement on the previous method that solves similar inverse problems with invertible neural networks but which involves a combination of several loss terms with ad-hoc weighting. In addition, our method provides a natural framework to incorporate conditioning in normalizing flows, and therefo…
University of Basel（巴塞尔大学）；Sharif University of Technology（谢里夫理工大学）；University of Zagreb（萨格勒布大学）
Inverse medium scattering solvers generally reconstruct a single solution without an associated measure of uncertainty. This is true both for the classical iterative solvers and for the emerging deep learning methods. But ill-posedness and noise can make this single estimate inaccurate or misleading. While deep networks such as conditional normalizing flows can be used to sample posteriors in inverse problems, they often yield low-quality samples and uncertainty estimates. In this paper, we propose U-Flow, a Bayesian U-Net based on conditional normalizing flows, which generates high-quality po…
University of Amsterdam（阿姆斯特丹大学）；University of Oxford（牛津大学）
Variational inference relies on flexible approximate posterior distributions. Normalizing flows provide a general recipe to construct flexible variational posteriors. We introduce Sylvester normalizing flows, which can be seen as a generalization of planar flows. Sylvester normalizing flows remove the well-known single-unit bottleneck from planar flows, making a single transformation much more flexible. We compare the performance of Sylvester normalizing flows against planar flows and inverse autoregressive flows and demonstrate that they compare favorably on several datasets.
Georgia Institute of Technology（佐治亚理工学院）；Microsoft Research（微软研究院）
In inverse problems, we often have access to data consisting of paired samples $(x,y)\sim p_{X,Y}(x,y)$ where $y$ are partial observations of a physical system, and $x$ represents the unknowns of the problem. Under these circumstances, we can employ supervised training to learn a solution $x$ and its uncertainty from the observations $y$. We refer to this problem as the "supervised" case. However, the data $y\sim p_{Y}(y)$ collected at one point could be distributed differently than observations $y'\sim p_{Y}'(y')$, relevant for a current set of problems. In the context of Bayesian inference, …
UT Austin（德克萨斯大学奥斯汀分校）；Princeton University（普林斯顿大学）
We study image inverse problems with a normalizing flow prior. Our formulation views the solution as the maximum a posteriori estimate of the image conditioned on the measurements. This formulation allows us to use noise models with arbitrary dependencies as well as non-linear forward operators. We empirically validate the efficacy of our method on various inverse problems, including compressed sensing with quantized measurements and denoising with highly structured noise patterns. We also present initial theoretical recovery guarantees for solving inverse problems with a flow prior.
OpenAI；University of Amsterdam（阿姆斯特丹大学）；University of California Irvine（加利福尼亚大学尔湾分校）；Canadian Institute for Advanced Research（加拿大高等研究院）
The framework of normalizing flows provides a general strategy for flexible variational inference of posteriors over latent variables. We propose a new type of normalizing flow, inverse autoregressive flow (IAF), that, in contrast to earlier published flows, scales well to high-dimensional latent spaces. The proposed flow consists of a chain of invertible transformations, where each transformation is based on an autoregressive neural network. In experiments, we show that IAF significantly improves upon diagonal Gaussian approximate posteriors. In addition, we demonstrate that a novel type of v…
Freie Universität Berlin（柏林自由大学）；Rice University（莱斯大学）
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 to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and c…
Real-world data with underlying structure, such as pictures of faces, are hypothesized to lie on a low-dimensional manifold. This manifold hypothesis has motivated state-of-the-art generative algorithms that learn low-dimensional data representations. Unfortunately, a popular generative model, normalizing flows, cannot take advantage of this. Normalizing flows are based on successive variable transformations that are, by design, incapable of learning lower-dimensional representations. In this paper we introduce noisy injective flows (NIF), a generalization of normalizing flows that can go acro…
Normalizing flows are generative models that provide tractable density estimation via an invertible transformation from a simple base distribution to a complex target distribution. However, this technique cannot directly model data supported on an unknown low-dimensional manifold, a common occurrence in real-world domains such as image data. Recent attempts to remedy this limitation have introduced geometric complications that defeat a central benefit of normalizing flows: exact density estimation. We recover this benefit with Conformal Embedding Flows, a framework for designing flows that lea…
Institut de Física d´Altes Energies (IFAE) - Barcelona Institute of Science and Technology (BIST)（高能物理研究所（IFAE）-巴塞罗那科学技术研究院（BIST））；Aplicaciones en Informática Avanzada (AIA)（高级信息技术应用公司（AIA））；University of Geneva（日内瓦大学）
For many applications, such as computing the expected value of different magnitudes, sampling from a known probability density function, the target density, is crucial but challenging through the inverse transform. In these cases, rejection and importance sampling require suitable proposal densities, which can be evaluated and sampled from efficiently. We will present a method based on normalizing flows, proposing a solution for the common problem of exploding reverse Kullback-Leibler divergence due to the target density having values of 0 in regions of the flow transformation. The performance…
Generative modeling seeks to uncover the underlying factors that give rise to observed data that can often be modeled as the natural symmetries that manifest themselves through invariances and equivariances to certain transformation laws. However, current approaches to representing these symmetries are couched in the formalism of continuous normalizing flows that require the construction of equivariant vector fields -- inhibiting their simple application to conventional higher dimensional generative modelling domains like natural images. In this paper, we focus on building equivariant normaliz…
University of Southern California（南加州大学）；Argonne National Laboratory（阿贡国家实验室）
Ptychography, as an essential tool for high-resolution and nondestructive material characterization, presents a challenging large-scale nonlinear and non-convex inverse problem; however, its intrinsic photon statistics create clear opportunities for statistical-based deep learning approaches to tackle these challenges, which has been underexplored. In this work, we explore normalizing flows to obtain a surrogate for the high-dimensional posterior, which also enables the characterization of the uncertainty associated with the reconstruction: an extremely desirable capability when judging the re…
Nonlinear Isometric Manifold Learning for Injective Normalizing Flows
Forschungszentrum Jülich GmbH（于利希研究中心）；RWTH Aachen University（亚琛工业大学）；KU Leuven（荷语鲁汶大学）；JARA-ENERGY（JARA能源研究所）；King Abdullah University of Science and Technology (KAUST)（阿卜杜拉国王科技大学（KAUST））
Normalizing flows model complex probability distributions using maps obtained by composing invertible layers. Special linear layers such as masked and 1x1 convolutions play a key role in existing architectures because they increase expressive power while having tractable Jacobians and inverses. We propose a new family of invertible linear layers based on butterfly layers, which are known to theoretically capture complex linear structures including permutations and periodicity, yet can be inverted efficiently. This representational power is a key advantage of our approach, as such structures ar…
Normalizing flows learn a diffeomorphic mapping between the target and base distribution, while the Jacobian determinant of that mapping forms another real-valued function. In this paper, we show that the Jacobian determinant mapping is unique for the given distributions, hence the likelihood objective of flows has a unique global optimum. In particular, the likelihood for a class of flows is explicitly expressed by the eigenvalues of the auto-correlation matrix of individual data point, and independent of the parameterization of neural network, which provides a theoretical optimal value of li…
Efficient gradient computation of the Jacobian determinant term is a core problem in many machine learning settings, and especially so in the normalizing flow framework. Most proposed flow models therefore either restrict to a function class with easy evaluation of the Jacobian determinant, or an efficient estimator thereof. However, these restrictions limit the performance of such density models, frequently requiring significant depth to reach desired performance levels. In this work, we propose Self Normalizing Flows, a flexible framework for training normalizing flows by replacing expensive…
Microsoft Research AI（微软研究院人工智能部门）；University of Pittsburgh（匹兹堡大学）
The Normalizing Flow (NF) models a general probability density by estimating an invertible transformation applied on samples drawn from a known distribution. We introduce a new type of NF, called Deep Diffeomorphic Normalizing Flow (DDNF). A diffeomorphic flow is an invertible function where both the function and its inverse are smooth. We construct the flow using an ordinary differential equation (ODE) governed by a time-varying smooth vector field. We use a neural network to parametrize the smooth vector field and a recursive neural network (RNN) for approximating the solution of the ODE. Ea…
University of Cambridge（剑桥大学）；Imperial College London（帝国理工学院）
Scoring matching (SM), and its related counterpart, Stein discrepancy (SD) have achieved great success in model training and evaluations. However, recent research shows their limitations when dealing with certain types of distributions. One possible fix is incorporating the original score matching (or Stein discrepancy) with a diffusion matrix, which is called diffusion score matching (DSM) (or diffusion Stein discrepancy (DSD)). However, the lack of interpretation of the diffusion limits its usage within simple distributions and manually chosen matrix. In this work, we plan to fill this gap b…
The articulatory geometric configurations of the vocal tract and the acoustic properties of the resultant speech sound are considered to have a strong causal relationship. This paper aims at finding a joint latent representation between the articulatory and acoustic domain for vowel sounds via invertible neural network models, while simultaneously preserving the respective domain-specific features. Our model utilizes a convolutional autoencoder architecture and normalizing flow-based models to allow both forward and inverse mappings in a semi-supervised manner, between the mid-sagittal vocal t…
Normalizing flows attempt to model an arbitrary probability distribution through a set of invertible mappings. These transformations are required to achieve a tractable Jacobian determinant that can be used in high-dimensional scenarios. The first normalizing flow designs used coupling layer mappings built upon affine transformations. The significant advantage of such models is their easy-to-compute inverse. Nevertheless, making use of affine transformations may limit the expressiveness of such models. Recently, invertible piecewise polynomial functions as a replacement for affine transformati…
Helmholtz-Zentrum Dresden-Rossendorf（亥姆霍兹德累斯顿罗森多夫研究中心）；European XFEL（欧洲X射线自由电子激光器）；University of Siegen（锡根大学）；Forschungszentrum Jülich（于利希研究中心）
Grazing-Incidence Small-Angle X-ray Scattering (GISAXS) is a modern imaging technique used in material research to study nanoscale materials. Reconstruction of the parameters of an imaged object imposes an ill-posed inverse problem that is further complicated when only an in-plane GISAXS signal is available. Traditionally used inference algorithms such as Approximate Bayesian Computation (ABC) rely on computationally expensive scattering simulation software, rendering analysis highly time-consuming. We propose a simulation-based framework that combines variational auto-encoders and normalizing…
Uncertainty quantification provides quantitative measures on the reliability of candidate solutions of ill-posed inverse problems. Due to their sequential nature, Monte Carlo sampling methods require large numbers of sampling steps for accurate Bayesian inference and are often computationally infeasible for large-scale inverse problems, such as seismic imaging. Our main contribution is a data-driven variational inference approach where we train a normalizing flow (NF), a type of invertible neural net, capable of cheaply sampling the posterior distribution given previously unseen seismic data f…
We present an algorithm for Inverse Reinforcement Learning (IRL) from expert state observations only. Our approach decouples reward modelling from policy learning, unlike state-of-the-art adversarial methods which require updating the reward model during policy search and are known to be unstable and difficult to optimize. Our method, IL-flOw, recovers the expert policy by modelling state-state transitions, by generating rewards using deep density estimators trained on the demonstration trajectories, avoiding the instability issues of adversarial methods. We demonstrate that using the state tr…
Structural Equation/Causal Models (SEMs/SCMs) are widely used in epidemiology and social sciences to identify and analyze the average causal effect (ACE) and conditional ACE (CACE). Traditional causal effect estimation methods such as Inverse Probability Weighting (IPW) and more recently Regression-With-Residuals (RWR) are widely used - as they avoid the challenging task of identifying the SCM parameters - to estimate ACE and CACE. However, much work remains before traditional estimation methods can be used for counterfactual inference, and for the benefit of Personalized Public Policy Analysi…
University of California at Berkeley（加州大学伯克利分校）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）
Our universe is homogeneous and isotropic, and its perturbations obey translation and rotation symmetry. In this work we develop Translation and Rotation Equivariant Normalizing Flow (TRENF), a generative Normalizing Flow (NF) model which explicitly incorporates these symmetries, defining the data likelihood via a sequence of Fourier space-based convolutions and pixel-wise nonlinear transforms. TRENF gives direct access to the high dimensional data likelihood p(x|y) as a function of the labels y, such as cosmological parameters. In contrast to traditional analyses based on summary statistics, …
An invertible generative model for forward and inverse problems
Centrum Wiskunde en Informatica, Amsterdam, The Netherlands（荷兰阿姆斯特丹数学与信息学研究中心）；Utrecht University, Utrecht, The Netherlands（荷兰乌得勒支大学）；University of Twente, Enschede, The Netherlands（荷兰埃因霍温大学）
Deep Adaptive Dimension Reduction for Bayesian Inference in Inverse Problems
School of Mathematical Sciences, Peking University（北京大学数学科学学院）；School of Sciences, Great Bay University（大湾大学理学院）；Department of Mathematics, Louisiana State University（路易斯安那州立大学数学系）；SKLMS & Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences（中国科学院数学与系统科学研究院SKLMS及计算数学与科学/工程计算研究所）
We propose a new framework for efficiently sampling from complex probability distributions using a combination of normalizing flows and elliptical slice sampling (Murray et al., 2010). The central idea is to learn a diffeomorphism, through normalizing flows, that maps the non-Gaussian structure of the target distribution to an approximately Gaussian distribution. We then use the elliptical slice sampler, an efficient and tuning-free Markov chain Monte Carlo (MCMC) algorithm, to sample from the transformed distribution. The samples are then pulled back using the inverse normalizing flow, yieldi…
GenPANIS: A Latent-Variable Generative Framework for Forward and Inverse PDE Problems in Multiphase Media
Technical University of Munich, Professorship of Data-driven Materials Modeling, School of Engineering and Design（慕尼黑技术大学，数据驱动材料建模教授职位，工程与设计学院）；Munich Data Science Institute (MDSI - Core member)（慕尼黑数据科学研究所（MDSI—核心成员））
Conditional neural control variates for variance reduction in Bayesian inverse problems
Department of Computer Science University of Central Florida（计算机科学系佛罗里达中央大学）；Department of Physics and Maryland Center for Fundamental Physics University of Maryland College Park（物理系马里兰根本物理中心马里兰大学学院公园分校）
