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Normalizing flows map an independent set of latent variables to their samples using a bijective transformation. Despite the exact correspondence between samples and latent variables, their high level relationship is not well understood. In this paper we characterize the geometric structure of flows using principal manifolds and understand the relationship between latent variables and samples using contours. We introduce a novel class of normalizing flows, called principal manifold flows (PF), whose contours are its principal manifolds, and a variant for injective flows (iPF) that is more efficient to train than regular injective flows. PFs can be constructed using any flow architecture, are trained with a regularized maximum likelihood objective and can perform density estimation on all of their principal manifolds. In our experiments we show that PFs and iPFs are able to learn the principal manifolds over a variety of datasets. Additionally, we show that PFs can perform density estimation on data that lie on a manifold with variable dimensionality, which is not possible with existing normalizing flows.

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Hyperspectral images often have hundreds of spectral bands of different wavelengths captured by aircraft or satellites that record land coverage. Identifying detailed classes of pixels becomes feasible due to the enhancement in spectral and spatial resolution of hyperspectral images. In this work, we propose a novel framework that utilizes both spatial and spectral information for classifying pixels in hyperspectral images. The method consists of three stages. In the first stage, the pre-processing stage, Nested Sliding Window algorithm is used to reconstruct the original data by {enhancing the consistency of neighboring pixels} and then Principal Component Analysis is used to reduce the dimension of data. In the second stage, Support Vector Machines are trained to estimate the pixel-wise probability map of each class using the spectral information from the images. Finally, a smoothed total variation model is applied to smooth the class probability vectors by {ensuring spatial connectivity} in the images. We demonstrate the superiority of our method against three state-of-the-art algorithms on six benchmark hyperspectral data sets with 10 to 50 training labels for each class. The results show that our method gives the overall best performance in accuracy. Especially, our gain in accuracy increases when the number of labeled pixels decreases and therefore our method is more advantageous to be applied to problems with small training set. Hence it is of great practical significance since expert annotations are often expensive and difficult to collect.

The problem of continuous inverse optimal control (over finite time horizon) is to learn the unknown cost function over the sequence of continuous control variables from expert demonstrations. In this article, we study this fundamental problem in the framework of energy-based model, where the observed expert trajectories are assumed to be random samples from a probability density function defined as the exponential of the negative cost function up to a normalizing constant. The parameters of the cost function are learned by maximum likelihood via an "analysis by synthesis" scheme, which iterates (1) synthesis step: sample the synthesized trajectories from the current probability density using the Langevin dynamics via back-propagation through time, and (2) analysis step: update the model parameters based on the statistical difference between the synthesized trajectories and the observed trajectories. Given the fact that an efficient optimization algorithm is usually available for an optimal control problem, we also consider a convenient approximation of the above learning method, where we replace the sampling in the synthesis step by optimization. Moreover, to make the sampling or optimization more efficient, we propose to train the energy-based model simultaneously with a top-down trajectory generator via cooperative learning, where the trajectory generator is used to fast initialize the synthesis step of the energy-based model. We demonstrate the proposed methods on autonomous driving tasks, and show that they can learn suitable cost functions for optimal control.

Most deep learning models for computational imaging regress a single reconstructed image. In practice, however, ill-posedness, nonlinearity, model mismatch, and noise often conspire to make such point estimates misleading or insufficient. The Bayesian approach models images and (noisy) measurements as jointly distributed random vectors and aims to approximate the posterior distribution of unknowns. Recent variational inference methods based on conditional normalizing flows are a promising alternative to traditional MCMC methods, but they come with drawbacks: excessive memory and compute demands for moderate to high resolution images and underwhelming performance on hard nonlinear problems. In this work, we propose C-Trumpets -- conditional injective flows specifically designed for imaging problems, which greatly diminish these challenges. Injectivity reduces memory footprint and training time while low-dimensional latent space together with architectural innovations like fixed-volume-change layers and skip-connection revnet layers, C-Trumpets outperform regular conditional flow models on a variety of imaging and image restoration tasks, including limited-view CT and nonlinear inverse scattering, with a lower compute and memory budget. C-Trumpets enable fast approximation of point estimates like MMSE or MAP as well as physically-meaningful uncertainty quantification.

We propose a decomposition method for the spectral peaks in an observed frequency spectrum, which is efficiently acquired by utilizing the Fast Fourier Transform. In contrast to the traditional methods of waveform fitting on the spectrum, we optimize the problem from a more robust perspective. We model the peaks in spectrum as pseudo-symmetric functions, where the only constraint is a nonincreasing behavior around a central frequency when the distance increases. Our approach is more robust against arbitrary distortion, interference and noise on the spectrum that may be caused by an observation system. The time complexity of our method is linear, i.e., $O(N)$ per extracted spectral peak. Moreover, the decomposed spectral peaks show a pseudo-orthogonal behavior, where they conform to a power preserving equality.

In this paper, the Lie symmetry analysis is proposed for a space-time convection-diffusion fractional differential equations with the Riemann-Liouville derivative by (2+1) independent variables and one dependent variable. We find a reduction form of our governed fractional differential equation using the similarity solution of our Lie symmetry. One-dimensional optimal system of Lie symmetry algebras is found. We present a computational method via the spectral method based on Bernstein's operational matrices to solve the two-dimensional fractional heat equation with some initial conditions.

Autonomous marine vessels are expected to avoid inter-vessel collisions and comply with the international regulations for safe voyages. This paper presents a stepwise path planning method using stream functions. The dynamic flow of fluids is used as a guidance model, where the collision avoidance in static environments is achieved by applying the circular theorem in the sink flow. We extend this method to dynamic environments by adding vortex flows in the flow field. The stream function is recursively updated to enable on the fly waypoint decisions. The vessel avoids collisions and also complies with several rules of the Convention on the International Regulations for Preventing Collisions at Sea. The method is conceptually and computationally simple and convenient to tune, and yet versatile to handle complex and dense marine traffic with multiple dynamic obstacles. The ship dynamics are taken into account, by using B\'{e}zier curves to generate a sufficiently smooth path with feasible curvature. Numerical simulations are conducted to verify the proposed method.

This paper addresses the numerical solution of nonlinear eigenvector problems such as the Gross-Pitaevskii and Kohn-Sham equation arising in computational physics and chemistry. These problems characterize critical points of energy minimization problems on the infinite-dimensional Stiefel manifold. To efficiently compute minimizers, we propose a novel Riemannian gradient descent method induced by an energy-adaptive metric. Quantified convergence of the methods is established under suitable assumptions on the underlying problem. A non-monotone line search and the inexact evaluation of Riemannian gradients substantially improve the overall efficiency of the method. Numerical experiments illustrate the performance of the method and demonstrates its competitiveness with well-established schemes.

Let $X^{(n)}$ be an observation sampled from a distribution $P_{\theta}^{(n)}$ with an unknown parameter $\theta,$ $\theta$ being a vector in a Banach space $E$ (most often, a high-dimensional space of dimension $d$). We study the problem of estimation of $f(\theta)$ for a functional $f:E\mapsto {\mathbb R}$ of some smoothness $s>0$ based on an observation $X^{(n)}\sim P_{\theta}^{(n)}.$ Assuming that there exists an estimator $\hat \theta_n=\hat \theta_n(X^{(n)})$ of parameter $\theta$ such that $\sqrt{n}(\hat \theta_n-\theta)$ is sufficiently close in distribution to a mean zero Gaussian random vector in $E,$ we construct a functional $g:E\mapsto {\mathbb R}$ such that $g(\hat \theta_n)$ is an asymptotically normal estimator of $f(\theta)$ with $\sqrt{n}$ rate provided that $s>\frac{1}{1-\alpha}$ and $d\leq n^{\alpha}$ for some $\alpha\in (0,1).$ We also derive general upper bounds on Orlicz norm error rates for estimator $g(\hat \theta)$ depending on smoothness $s,$ dimension $d,$ sample size $n$ and the accuracy of normal approximation of $\sqrt{n}(\hat \theta_n-\theta).$ In particular, this approach yields asymptotically efficient estimators in some high-dimensional exponential models.

Likelihood-based, or explicit, deep generative models use neural networks to construct flexible high-dimensional densities. This formulation directly contradicts the manifold hypothesis, which states that observed data lies on a low-dimensional manifold embedded in high-dimensional ambient space. In this paper we investigate the pathologies of maximum-likelihood training in the presence of this dimensionality mismatch. We formally prove that degenerate optima are achieved wherein the manifold itself is learned but not the distribution on it, a phenomenon we call manifold overfitting. We propose a class of two-step procedures consisting of a dimensionality reduction step followed by maximum-likelihood density estimation, and prove that they recover the data-generating distribution in the nonparametric regime, thus avoiding manifold overfitting. We also show that these procedures enable density estimation on the manifolds learned by implicit models, such as generative adversarial networks, hence addressing a major shortcoming of these models. Several recently proposed methods are instances of our two-step procedures; we thus unify, extend, and theoretically justify a large class of models.

Graph Neural Networks (GNNs) have been shown to be effective models for different predictive tasks on graph-structured data. Recent work on their expressive power has focused on isomorphism tasks and countable feature spaces. We extend this theoretical framework to include continuous features - which occur regularly in real-world input domains and within the hidden layers of GNNs - and we demonstrate the requirement for multiple aggregation functions in this context. Accordingly, we propose Principal Neighbourhood Aggregation (PNA), a novel architecture combining multiple aggregators with degree-scalers (which generalize the sum aggregator). Finally, we compare the capacity of different models to capture and exploit the graph structure via a novel benchmark containing multiple tasks taken from classical graph theory, alongside existing benchmarks from real-world domains, all of which demonstrate the strength of our model. With this work, we hope to steer some of the GNN research towards new aggregation methods which we believe are essential in the search for powerful and robust models.

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