Search Results for « Normalizing Flows »

Normalizing flows, which learn a distribution by transforming the data to samples from a Gaussian base distribution, have proven powerful density approximations. But their expressive power is limited by this choice of the base distribution. We, therefore, propose to generalize the base distribution to a more elaborate copula distribution to capture the properties of the target distribution more accurately. In a first empirical analysis, we demonstrate that this replacement can dramatically improve the vanilla normalizing flows in terms of flexibility, stability, and effectivity for heavy-tailed data. Our results suggest that the improvements are related to an increased local Lipschitz-stability of the learned flow.

Abstract The sequence-dependent structure and deformability of double-stranded DNA plays a key role in many cellular processes. Accurate description thereof has thus been a long-standing problem. Previous approaches to this problem assume a specific functional form for the elastic energy in terms of internal coordinates of the DNA double-helix. The conformational flexibility of DNA, however, is strongly impacted by several stereo-chemical effects that complicate the formulation of an accurate functional form. In this work, I propose an entirely new, AI-based method to decipher the sequence-dependent structure and deformability of double-stranded DNA. This method employs normalizing flows that capture multimodal and correlation effects between internal coordinates of the DNA double helix excellently, and hence allows one to accurately quantify deformation energies for any double-stranded DNA structure and sequence. Thus, it offers a wide range of future applications, and speaks in favor of AI-based elasticity-descriptions also for other molecules.

Flow-based deep generative models learn data distributions by transforming a simple base distribution into a complex distribution via a set of invertible transformations. Due to the invertibility, such models can score unseen data samples by computing their exact likelihood under the learned distribution. This makes flow-based models a perfect tool for novelty detection, an anomaly detection technique where unseen data samples are classified as normal or abnormal by scoring them against a learned model of normal data. We show that normalizing flows can be used as novelty detectors in time series. Two flow-based models, Masked Autoregressive Flows and Free-form Jacobian of Reversible Dynamics restricted by autoregressive MADE networks, are tested on synthetic data and motor current data from an industrial machine and achieve good results, outperforming a conventional novelty detection method, the Local Outlier Factor.

Abstract Variational inference with normalizing flows (NFs) is an increasingly popular alternative to MCMC methods. In particular, NFs based on coupling layers (Real NVPs) are frequently used due to their good empirical performance. In theory, increasing the depth of normalizing flows should lead to more accurate posterior approximations. However, in practice, training deep normalizing flows for approximating high-dimensional posterior distributions is often infeasible due to the high variance of the stochastic gradients. In this work, we show that previous methods for stabilizing the variance of stochastic gradient descent can be insufficient to achieve stable training of Real NVPs. As the source of the problem, we identify that, during training, samples often exhibit unusual high values. As a remedy, we propose a combination of two methods: (1) soft-thresholding of the scale in Real NVPs, and (2) a bijective soft log transformation of the samples. We evaluate these and other previously proposed modification on several challenging target distributions, including a high-dimensional horseshoe logistic regression model. Our experiments show that with our modifications, stable training of Real NVPs for posteriors with several thousand dimensions is possible, allowing for more accurate marginal likelihood estimation via importance sampling. Moreover, we evaluate several common training techniques and architecture choices and provide practical advise for training NFs for high-dimensional variational inference.

We present STARFlow, a scalable generative model based on normalizing flows that achieves strong performance in high-resolution image synthesis. The core of STARFlow is Transformer Autoregressive Flow (TARFlow), which combines the expressive power of normalizing flows with the structured modeling capabilities of Autoregressive Transformers. We first establish the theoretical universality of TARFlow for modeling continuous distributions. Building on this foundation, we introduce several key architectural and algorithmic innovations to significantly enhance scalability: (1) a deep-shallow design, wherein a deep Transformer block captures most of the model representational capacity, complemented by a few shallow Transformer blocks that are computationally efficient yet substantially beneficial; (2) modeling in the latent space of pretrained autoencoders, which proves more effective than direct pixel-level modeling; and (3) a novel guidance algorithm that significantly boosts sample quality. Crucially, our model remains an end-to-end normalizing flow, enabling exact maximum likelihood training in continuous spaces without discretization. STARFlow achieves competitive performance in both class-conditional and text-conditional image generation tasks, approaching state-of-the-art diffusion models in sample quality. To our knowledge, this work is the first successful demonstration of normalizing flows operating effectively at this scale and resolution.

Abstract Recent work has shown that Neural Ordinary Differential Equations (ODEs) can serve as generative models of images using the perspective of Continuous Normalizing Flows (CNFs). Such models offer exact likelihood calculation, and invertible generation/density estimation. In this work we introduce a Multi-Resolution variant of such models (MRCNF), by characterizing the conditional distribution over the additional information required to generate a fine image that is consistent with the coarse image. We introduce a transformation between resolutions that allows for no change in the log likelihood. We show that this approach yields comparable likelihood values for various image datasets, with improved performance at higher resolutions, with fewer parameters, using only one GPU. Further, we examine the out-of-distribution properties of MRCNFs, and find that they are similar to those of other likelihood-based generative models.

Density deconvolution is the task of estimating a probability density function given only noise-corrupted samples. We can fit a Gaussian mixture model to the underlying density by maximum likelihood if the noise is normally distributed, but would like to exploit the superior density estimation performance of normalizing flows and allow for arbitrary noise distributions. Since both adjustments lead to an intractable likelihood, we resort to amortized variational inference. We demonstrate some problems involved in this approach, however, experiments on real data demonstrate that flows can already out-perform Gaussian mixtures for density deconvolution.

Normalizing flows, diffusion normalizing flows and variational autoencoders are powerful generative models. This Element provides a unified framework to handle these approaches via Markov chains. The authors consider stochastic normalizing flows as a pair of Markov chains fulfilling some properties, and show how many state-of-the-art models for data generation fit into this framework. Indeed numerical simulations show that including stochastic layers improves the expressivity of the network and allows for generating multimodal distributions from unimodal ones. The Markov chains point of view enables the coupling of both deterministic layers as invertible neural networks and stochastic layers as Metropolis-Hasting layers, Langevin layers, variational autoencoders and diffusion normalizing flows in a mathematically sound way. The authors' framework establishes a useful mathematical tool to combine the various approaches.

Deep neural network classifiers suffer from adversarial vulnerability: well-crafted, unnoticeable changes to the input data can affect the classifier decision. In this regard, the study of powerful adversarial attacks can help shed light on sources of this malicious behavior. In this paper, we propose a novel black-box adversarial attack using normalizing flows. We show how an adversary can be found by searching over a pre-trained flow-based model base distribution. This way, we can generate adversaries that resemble the original data closely as the perturbations are in the shape of the data. We then demonstrate the competitive performance of the proposed approach against well-known black-box adversarial attack methods.

Abstract In this work, we investigate modeling plant traits over time using neural processes, a class of machine learning models that learn distributions over functions. Plant growth is an inherently stochastic process with complex dynamics measured mostly at irregular times throughout the growing seasons. While individual trait trajectories may be simple, their distributions are shaped by complex interactions between genotype, environment, and other factors. In particular, we focus on plant height in wheat, a deceptively simple-looking trait with complex dynamics. To model these trajectory distributions, we evaluate neural processes and in particular extensions using normalizing flows, with different combinations of genotype and environmental covariates. For controlled evaluations, we generate synthetic wheat height trajectories calibrated against Swiss weather station records and the Field Phenotyping Platform 1.0 ( FIP1 ) wheat dataset. To fully evaluate these trajectory distributions, we use signatures, vector representations of sequential data, together with the signature maximum mean discrepancy ( Sig-MMD ) and its recently introduced censored variant ( CSig-MMD ). Sig-MMD enables direct pathwise comparison of predicted and simulator trajectory distributions, while CSig-MMD focuses this comparison on the tail, including lodged trajectories. Together, these metrics allow us to assess whether the models capture the full distribution of growth trajectories, including rare outcomes. We compare the neural processes with a lodging-mixture spline baseline and apply them to the FIP1 data.