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Binary Classification of Gaussian Mixtures: Abundance of Support Vectors, Benign Overfitting and Regularization

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 Added by Ke Wang
 Publication date 2020
and research's language is English




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Deep neural networks generalize well despite being exceedingly overparameterized and being trained without explicit regularization. This curious phenomenon has inspired extensive research activity in establishing its statistical principles: Under what conditions is it observed? How do these depend on the data and on the training algorithm? When does regularization benefit generalization? While such questions remain wide open for deep neural nets, recent works have attempted gaining insights by studying simpler, often linear, models. Our paper contributes to this growing line of work by examining binary linear classification under a generative Gaussian mixture model. Motivated by recent results on the implicit bias of gradient descent, we study both max-margin SVM classifiers (corresponding to logistic loss) and min-norm interpolating classifiers (corresponding to least-squares loss). First, we leverage an idea introduced in [V. Muthukumar et al., arXiv:2005.08054, (2020)] to relate the SVM solution to the min-norm interpolating solution. Second, we derive novel non-asymptotic bounds on the classification error of the latter. Combining the two, we present novel sufficient conditions on the covariance spectrum and on the signal-to-noise ratio (SNR) under which interpolating estimators achieve asymptotically optimal performance as overparameterization increases. Interestingly, our results extend to a noisy model with constant probability noise flips. Contrary to previously studied discriminative data models, our results emphasize the crucial role of the SNR and its interplay with the data covariance. Finally, via a combination of analytical arguments and numerical demonstrations we identify conditions under which the interpolating estimator performs better than corresponding regularized estimates.



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We consider interpolation learning in high-dimensional linear regression with Gaussian data, and prove a generic uniform convergence guarantee on the generalization error of interpolators in an arbitrary hypothesis class in terms of the classs Gaussian width. Applying the generic bound to Euclidean norm balls recovers the consistency result of Bartlett et al. (2020) for minimum-norm interpolators, and confirms a prediction of Zhou et al. (2020) for near-minimal-norm interpolators in the special case of Gaussian data. We demonstrate the generality of the bound by applying it to the simplex, obtaining a novel consistency result for minimum l1-norm interpolators (basis pursuit). Our results show how norm-based generalization bounds can explain and be used to analyze benign overfitting, at least in some settings.
Modern machine learning often operates in the regime where the number of parameters is much higher than the number of data points, with zero training loss and yet good generalization, thereby contradicting the classical bias-variance trade-off. This textit{benign overfitting} phenomenon has recently been characterized using so called textit{double descent} curves where the risk undergoes another descent (in addition to the classical U-shaped learning curve when the number of parameters is small) as we increase the number of parameters beyond a certain threshold. In this paper, we examine the conditions under which textit{Benign Overfitting} occurs in the random feature (RF) models, i.e. in a two-layer neural network with fixed first layer weights. We adopt a new view of random feature and show that textit{benign overfitting} arises due to the noise which resides in such features (the noise may already be present in the data and propagate to the features or it may be added by the user to the features directly) and plays an important implicit regularization role in the phenomenon.
The growing literature on benign overfitting in overparameterized models has been mostly restricted to regression or binary classification settings; however, most success stories of modern machine learning have been recorded in multiclass settings. Motivated by this discrepancy, we study benign overfitting in multiclass linear classification. Specifically, we consider the following popular training algorithms on separable data: (i) empirical risk minimization (ERM) with cross-entropy loss, which converges to the multiclass support vector machine (SVM) solution; (ii) ERM with least-squares loss, which converges to the min-norm interpolating (MNI) solution; and, (iii) the one-vs-all SVM classifier. First, we provide a simple sufficient condition under which all three algorithms lead to classifiers that interpolate the training data and have equal accuracy. When the data is generated from Gaussian mixtures or a multinomial logistic model, this condition holds under high enough effective overparameterization. Second, we derive novel error bounds on the accuracy of the MNI classifier, thereby showing that all three training algorithms lead to benign overfitting under sufficient overparameterization. Ultimately, our analysis shows that good generalization is possible for SVM solutions beyond the realm in which typical margin-based bounds apply.
Recent works have revealed that infinitely-wide feed-forward or recurrent neural networks of any architecture correspond to Gaussian processes referred to as $mathrm{NNGP}$. While these works have extended the class of neural networks converging to Gaussian processes significantly, however, there has been little focus on broadening the class of stochastic processes that such neural networks converge to. In this work, inspired by the scale mixture of Gaussian random variables, we propose the scale mixture of $mathrm{NNGP}$ for which we introduce a prior distribution on the scale of the last-layer parameters. We show that simply introducing a scale prior on the last-layer parameters can turn infinitely-wide neural networks of any architecture into a richer class of stochastic processes. Especially, with certain scale priors, we obtain heavy-tailed stochastic processes, and we recover Students $t$ processes in the case of inverse gamma priors. We further analyze the distributions of the neural networks initialized with our prior setting and trained with gradient descents and obtain similar results as for $mathrm{NNGP}$. We present a practical posterior-inference algorithm for the scale mixture of $mathrm{NNGP}$ and empirically demonstrate its usefulness on regression and classification tasks.
As Gaussian processes are used to answer increasingly complex questions, analytic solutions become scarcer and scarcer. Monte Carlo methods act as a convenient bridge for connecting intractable mathematical expressions with actionable estimates via sampling. Conventional approaches for simulating Gaussian process posteriors view samples as draws from marginal distributions of process values at finite sets of input locations. This distribution-centric characterization leads to generative strategies that scale cubically in the size of the desired random vector. These methods are prohibitively expensive in cases where we would, ideally, like to draw high-dimensional vectors or even continuous sample paths. In this work, we investigate a different line of reasoning: rather than focusing on distributions, we articulate Gaussian conditionals at the level of random variables. We show how this pathwise interpretation of conditioning gives rise to a general family of approximations that lend themselves to efficiently sampling Gaussian process posteriors. Starting from first principles, we derive these methods and analyze the approximation errors they introduce. We, then, ground these results by exploring the practical implications of pathwise conditioning in various applied settings, such as global optimization and reinforcement learning.

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