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Bayesian Optimization with Noise-Free Observations: Improved Regret Bounds via Random Exploration
Jan 30, 2024
This paper studies Bayesian optimization with noise-free observations. We introduce new algorithms rooted in scattered data approximation that rely on a random exploration step to ensure that the fill-distance of query points decays at a near-optimal rate. Our algorithms retain the ease of implementation of the classical GP-UCB algorithm and satisfy cumulative regret bounds that nearly match those conjectured in arXiv:2002.05096, hence solving a COLT open problem. Furthermore, the new algorithms outperform GP-UCB and other popular Bayesian optimization strategies in several examples.
Gaussian Process Regression under Computational and Epistemic Misspecification
Dec 14, 2023Gaussian process regression is a classical kernel method for function estimation and data interpolation. In large data applications, computational costs can be reduced using low-rank or sparse approximations of the kernel. This paper investigates the effect of such kernel approximations on the interpolation error. We introduce a unified framework to analyze Gaussian process regression under important classes of computational misspecification: Karhunen-Lo\`eve expansions that result in low-rank kernel approximations, multiscale wavelet expansions that induce sparsity in the covariance matrix, and finite element representations that induce sparsity in the precision matrix. Our theory also accounts for epistemic misspecification in the choice of kernel parameters.
Reduced-Order Autodifferentiable Ensemble Kalman Filters
Jan 27, 2023
This paper introduces a computational framework to reconstruct and forecast a partially observed state that evolves according to an unknown or expensive-to-simulate dynamical system. Our reduced-order autodifferentiable ensemble Kalman filters (ROAD-EnKFs) learn a latent low-dimensional surrogate model for the dynamics and a decoder that maps from the latent space to the state space. The learned dynamics and decoder are then used within an ensemble Kalman filter to reconstruct and forecast the state. Numerical experiments show that if the state dynamics exhibit a hidden low-dimensional structure, ROAD-EnKFs achieve higher accuracy at lower computational cost compared to existing methods. If such structure is not expressed in the latent state dynamics, ROAD-EnKFs achieve similar accuracy at lower cost, making them a promising approach for surrogate state reconstruction and forecasting.
Non-Asymptotic Analysis of Ensemble Kalman Updates: Effective Dimension and Localization
Aug 05, 2022
Many modern algorithms for inverse problems and data assimilation rely on ensemble Kalman updates to blend prior predictions with observed data. Ensemble Kalman methods often perform well with a small ensemble size, which is essential in applications where generating each particle is costly. This paper develops a non-asymptotic analysis of ensemble Kalman updates that rigorously explains why a small ensemble size suffices if the prior covariance has moderate effective dimension due to fast spectrum decay or approximate sparsity. We present our theory in a unified framework, comparing several implementations of ensemble Kalman updates that use perturbed observations, square root filtering, and localization. As part of our analysis, we develop new dimension-free covariance estimation bounds for approximately sparse matrices that may be of independent interest.
Mathematical Foundations of Graph-Based Bayesian Semi-Supervised Learning
Jul 03, 2022
In recent decades, science and engineering have been revolutionized by a momentous growth in the amount of available data. However, despite the unprecedented ease with which data are now collected and stored, labeling data by supplementing each feature with an informative tag remains to be challenging. Illustrative tasks where the labeling process requires expert knowledge or is tedious and time-consuming include labeling X-rays with a diagnosis, protein sequences with a protein type, texts by their topic, tweets by their sentiment, or videos by their genre. In these and numerous other examples, only a few features may be manually labeled due to cost and time constraints. How can we best propagate label information from a small number of expensive labeled features to a vast number of unlabeled ones? This is the question addressed by semi-supervised learning (SSL). This article overviews recent foundational developments on graph-based Bayesian SSL, a probabilistic framework for label propagation using similarities between features. SSL is an active research area and a thorough review of the extant literature is beyond the scope of this article. Our focus will be on topics drawn from our own research that illustrate the wide range of mathematical tools and ideas that underlie the rigorous study of the statistical accuracy and computational efficiency of graph-based Bayesian SSL.
A Variational Inference Approach to Inverse Problems with Gamma Hyperpriors
Nov 29, 2021
Hierarchical models with gamma hyperpriors provide a flexible, sparse-promoting framework to bridge $L^1$ and $L^2$ regularizations in Bayesian formulations to inverse problems. Despite the Bayesian motivation for these models, existing methodologies are limited to \textit{maximum a posteriori} estimation. The potential to perform uncertainty quantification has not yet been realized. This paper introduces a variational iterative alternating scheme for hierarchical inverse problems with gamma hyperpriors. The proposed variational inference approach yields accurate reconstruction, provides meaningful uncertainty quantification, and is easy to implement. In addition, it lends itself naturally to conduct model selection for the choice of hyperparameters. We illustrate the performance of our methodology in several computed examples, including a deconvolution problem and sparse identification of dynamical systems from time series data.
Auto-differentiable Ensemble Kalman Filters
Jul 19, 2021
Data assimilation is concerned with sequentially estimating a temporally-evolving state. This task, which arises in a wide range of scientific and engineering applications, is particularly challenging when the state is high-dimensional and the state-space dynamics are unknown. This paper introduces a machine learning framework for learning dynamical systems in data assimilation. Our auto-differentiable ensemble Kalman filters (AD-EnKFs) blend ensemble Kalman filters for state recovery with machine learning tools for learning the dynamics. In doing so, AD-EnKFs leverage the ability of ensemble Kalman filters to scale to high-dimensional states and the power of automatic differentiation to train high-dimensional surrogate models for the dynamics. Numerical results using the Lorenz-96 model show that AD-EnKFs outperform existing methods that use expectation-maximization or particle filters to merge data assimilation and machine learning. In addition, AD-EnKFs are easy to implement and require minimal tuning.
Posterior Contraction Rates for Graph-Based Semi-Supervised Classification
Aug 26, 2020This paper studies Bayesian nonparametric estimation of a binary regression function in a semi-supervised setting. We assume that the features are supported on a hidden manifold, and use unlabeled data to construct a sequence of graph-based priors over the regression function restricted to the given features. We establish contraction rates for the corresponding graph-based posteriors, interpolated to be supported over regression functions on the underlying manifold. Minimax optimal contraction rates are achieved under certain conditions. Our results provide novel understanding on why and how unlabeled data are helpful in Bayesian semi-supervised classification.
Local Regularization of Noisy Point Clouds: Improved Global Geometric Estimates and Data Analysis
Apr 06, 2019
Several data analysis techniques employ similarity relationships between data points to uncover the intrinsic dimension and geometric structure of the underlying data-generating mechanism. In this paper we work under the model assumption that the data is made of random perturbations of feature vectors lying on a low-dimensional manifold. We study two questions: how to define the similarity relationship over noisy data points, and what is the resulting impact of the choice of similarity in the extraction of global geometric information from the underlying manifold. We provide concrete mathematical evidence that using a local regularization of the noisy data to define the similarity improves the approximation of the hidden Euclidean distance between unperturbed points. Furthermore, graph-based objects constructed with the locally regularized similarity function satisfy better error bounds in their recovery of global geometric ones. Our theory is supported by numerical experiments that demonstrate that the gain in geometric understanding facilitated by local regularization translates into a gain in classification accuracy in simulated and real data.
Variational Characterizations of Local Entropy and Heat Regularization in Deep Learning
Jan 29, 2019
The aim of this paper is to provide new theoretical and computational understanding on two loss regularizations employed in deep learning, known as local entropy and heat regularization. For both regularized losses we introduce variational characterizations that naturally suggest a two-step scheme for their optimization, based on the iterative shift of a probability density and the calculation of a best Gaussian approximation in Kullback-Leibler divergence. Under this unified light, the optimization schemes for local entropy and heat regularized loss differ only over which argument of the Kullback-Leibler divergence is used to find the best Gaussian approximation. Local entropy corresponds to minimizing over the second argument, and the solution is given by moment matching. This allows to replace traditional back-propagation calculation of gradients by sampling algorithms, opening an avenue for gradient-free, parallelizable training of neural networks.