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1. Non-asymptotic Performance Guarantees for Neural Estimation of f-divergences

   Sreekumar, Sreejith; Zhang, Zhengxin; Goldfeld, Ziv (January 2022, Proceedings of Machine Learning Research)

   Statistical distances (SDs), which quantify the dissimilarity between probability distributions, are central to machine learning and statistics. A modern method for estimating such distances from data relies on parametrizing a variational form by a neural network (NN) and optimizing it. These estimators are abundantly used in practice, but corresponding performance guarantees are partial and call for further exploration. In particular, there seems to be a fundamental tradeoff between the two sources of error involved: approximation and estimation. While the former needs the NN class to be rich and expressive, the latter relies on controlling complexity. This paper explores this tradeoff by means of non-asymptotic error bounds, focusing on three popular choices of SDs—Kullback-Leibler divergence, chi-squared divergence, and squared Hellinger distance. Our analysis relies on non-asymptotic function approximation theorems and tools from empirical process theory. Numerical results validating the theory are also provided. 

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2. Neural Estimation of Statistical Divergences

   Sreekumar, Sreejith; Goldfeld, Ziv (January 2022, Journal of machine learning research)

   Statistical divergences (SDs), which quantify the dissimilarity between probability distributions, are a basic constituent of statistical inference and machine learning. A modern method for estimating those divergences relies on parametrizing an empirical variational form by a neural network (NN) and optimizing over parameter space. Such neural estimators are abundantly used in practice, but corresponding performance guarantees are partial and call for further exploration. We establish non-asymptotic absolute error bounds for a neural estimator realized by a shallow NN, focusing on four popular 𝖿-divergences---Kullback-Leibler, chi-squared, squared Hellinger, and total variation. Our analysis relies on non-asymptotic function approximation theorems and tools from empirical process theory to bound the two sources of error involved: function approximation and empirical estimation. The bounds characterize the effective error in terms of NN size and the number of samples, and reveal scaling rates that ensure consistency. For compactly supported distributions, we further show that neural estimators of the first three divergences above with appropriate NN growth-rate are minimax rate-optimal, achieving the parametric convergence rate. 

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3. On the Equivalence between Neural Network and Support Vector Machine

   Chen, Y.; Huang, W.; Nguyen, L.; Weng, T.-W. (December 2021, Advances in neural information processing systems)

   Recent research shows that the dynamics of an infinitely wide neural network (NN) trained by gradient descent can be characterized by Neural Tangent Kernel (NTK) [27]. Under the squared loss, the infinite-width NN trained by gradient descent with an infinitely small learning rate is equivalent to kernel regression with NTK [4]. However, the equivalence is only known for ridge regression currently [6], while the equivalence between NN and other kernel machines (KMs), e.g. support vector machine (SVM), remains unknown. Therefore, in this work, we propose to establish the equivalence between NN and SVM, and specifically, the infinitely wide NN trained by soft margin loss and the standard soft margin SVM with NTK trained by subgradient descent. Our main theoretical results include establishing the equivalence between NN and a broad family of L2 regularized KMs with finite width bounds, which cannot be handled by prior work, and showing that every finite-width NN trained by such regularized loss functions is approximately a KM. Furthermore, we demonstrate our theory can enable three practical applications, including (i) non-vacuous generalization bound of NN via the corresponding KM; (ii) nontrivial robustness certificate for the infinite-width NN (while existing robustness verification methods would provide vacuous bounds); (iii) intrinsically more robust infinite-width NNs than those from previous kernel regression. 

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4. Challenges for unsupervised anomaly detection in particle physics

   https://doi.org/10.1007/JHEP03(2022)066  

   Fraser, Katherine; Homiller, Samuel; Mishra, Rashmish K.; Ostdiek, Bryan; Schwartz, Matthew D. (March 2022, Journal of High Energy Physics)

   A bstract Anomaly detection relies on designing a score to determine whether a particular event is uncharacteristic of a given background distribution. One way to define a score is to use autoencoders, which rely on the ability to reconstruct certain types of data (background) but not others (signals). In this paper, we study some challenges associated with variational autoencoders, such as the dependence on hyperparameters and the metric used, in the context of anomalous signal (top and W ) jets in a QCD background. We find that the hyperparameter choices strongly affect the network performance and that the optimal parameters for one signal are non-optimal for another. In exploring the networks, we uncover a connection between the latent space of a variational autoencoder trained using mean-squared-error and the optimal transport distances within the dataset. We then show that optimal transport distances to representative events in the background dataset can be used directly for anomaly detection, with performance comparable to the autoencoders. Whether using autoencoders or optimal transport distances for anomaly detection, we find that the choices that best represent the background are not necessarily best for signal identification. These challenges with unsupervised anomaly detection bolster the case for additional exploration of semi-supervised or alternative approaches. 

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5. Smoothness-Penalized Deconvolution (SPeD) of a Density Estimate

   https://doi.org/10.1080/01621459.2023.2259028  

   Kent, David; Ruppert, David (September 2023, Journal of the American Statistical Association)

   This paper addresses the deconvolution problem of estimating a square-integrable probability density from observations contaminated with additive measurement errors having a known density. The estimator begins with a density estimate of the contaminated observations and minimizes a reconstruction error penalized by an integrated squared m-th derivative. Theory for deconvolution has mainly focused on kernel- or wavelet-based techniques, but other methods including spline-based techniques and this smoothnesspenalized estimator have been found to outperform kernel methods in simulation studies. This paper fills in some of these gaps by establishing asymptotic guarantees for the smoothness-penalized approach. Consistency is established in mean integrated squared error, and rates of convergence are derived for Gaussian, Cauchy, and Laplace error densities, attaining some lower bounds already in the literature. The assumptions are weak for most results; the estimator can be used with a broader class of error densities than the deconvoluting kernel. Our application example estimates the density of the mean cytotoxicity of certain bacterial isolates under random sampling; this mean cytotoxicity can only be measured experimentally with additive error, leading to the deconvolution problem. We also describe a method for approximating the solution by a cubic spline, which reduces to a quadratic program. 

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