Multiplicative noise and heavy tails in stochastic optimization

Although stochastic optimization is central to modern machine learning, the precise mechanisms underlying its success, and in particular, the precise role of the stochasticity, still remain unclear. Modelling stochastic optimization algorithms as discrete random recurrence relations, we show that multiplicative noise, as it commonly arises due to variance in local rates of convergence, results in heavy-tailed stationary behaviour in the parameters. A detailed analysis is conducted for SGD applied to a simple linear regression problem, followed by theoretical results for a much larger class of models (including non-linear and non-convex) and optimizers (including momentum, Adam, and stochastic Newton), demonstrating that our qualitative results hold much more generally. In each case, we describe dependence on key factors, including step size, batch size, and data variability, all of which exhibit similar qualitative behavior to recent empirical results on state-of-the-art neural network models from computer vision and natural language processing. Furthermore, we empirically demonstrate how multiplicative noise and heavy-tailed structure improve capacity for basin hopping and exploration of non-convex loss surfaces, over commonly-considered stochastic dynamics with only additive noise and light-tailed structure.

A random matrix analysis of random Fourier features: beyond the Gaussian kernel, a precise phase transition, and the corresponding double descent

This article characterizes the exact asymptotics of random Fourier feature (RFF) regression, in the realistic setting where the number of data samples $n$, their dimension $p$, and the dimension of feature space $N$ are all large and comparable. In this regime, the random RFF Gram matrix no longer converges to the well-known limiting Gaussian kernel matrix (as it does when $N \to \infty$ alone), but it still has a tractable behavior that is captured by our analysis. This analysis also provides accurate estimates of training and test regression errors for large $n,p,N$. Based on these estimates, a precise characterization of two qualitatively different phases of learning, including the phase transition between them, is provided; and the corresponding double descent test error curve is derived from this phase transition behavior. These results do not depend on strong assumptions on the data distribution, and they perfectly match empirical results on finite-dimensional real-world data sets.

ADAHESSIAN: An Adaptive Second Order Optimizer for Machine Learning

We introduce AdaHessian, a second order stochastic optimization algorithm which dynamically incorporates the curvature of the loss function via ADAptive estimates of the Hessian. Second order algorithms are among the most powerful optimization algorithms with superior convergence properties as compared to first order methods such as SGD and ADAM. The main disadvantage of traditional second order methods is their heavier per-iteration computation and poor accuracy as compared to first order methods. To address these, we incorporate several novel approaches in AdaHessian, including: (i) a new variance reduction estimate of the Hessian diagonal with low computational overhead; (ii) a root-mean-square exponential moving average to smooth out variations of the Hessian diagonal across different iterations; and (iii) a block diagonal averaging to reduce the variance of Hessian diagonal elements. We show that AdaHessian achieves new state-of-the-art results by a large margin as compared to other adaptive optimization methods, including variants of ADAM. In particular, we perform extensive tests on CV, NLP, and recommendation system tasks and find that AdaHessian: (i) achieves 1.80\%/1.45\% higher accuracy on ResNets20/32 on Cifar10, and 5.55\% higher accuracy on ImageNet as compared to ADAM; (ii) outperforms ADAMW for transformers by 0.27/0.33 BLEU score on IWSLT14/WMT14 and 1.8/1.0 PPL on PTB/Wikitext-103; and (iii) achieves 0.032\% better score than AdaGrad for DLRM on the Criteo Ad Kaggle dataset. Importantly, we show that the cost per iteration of AdaHessian is comparable to first-order methods, and that it exhibits robustness towards its hyperparameters. The code for AdaHessian is open-sourced and publicly available.

Determinantal Point Processes in Randomized Numerical Linear Algebra

Randomized Numerical Linear Algebra (RandNLA) uses randomness to develop improved algorithms for matrix problems that arise in scientific computing, data science, machine learning, etc. Determinantal Point Processes (DPPs), a seemingly unrelated topic in pure and applied mathematics, is a class of stochastic point processes with probability distribution characterized by sub-determinants of a kernel matrix. Recent work has uncovered deep and fruitful connections between DPPs and RandNLA which lead to new guarantees and improved algorithms that are of interest to both areas. We provide an overview of this exciting new line of research, including brief introductions to RandNLA and DPPs, as well as applications of DPPs to classical linear algebra tasks such as least squares regression, low-rank approximation and the Nystr\"om method. For example, random sampling with a DPP leads to new kinds of unbiased estimators for least squares, enabling more refined statistical and inferential understanding of these algorithms; a DPP is, in some sense, an optimal randomized algorithm for the Nystr\"om method; and a RandNLA technique called leverage score sampling can be derived as the marginal distribution of a DPP. We also discuss recent algorithmic developments, illustrating that, while not quite as efficient as standard RandNLA techniques, DPP-based algorithms are only moderately more expensive.

Error Estimation for Sketched SVD via the Bootstrap

In order to compute fast approximations to the singular value decompositions (SVD) of very large matrices, randomized sketching algorithms have become a leading approach. However, a key practical difficulty of sketching an SVD is that the user does not know how far the sketched singular vectors/values are from the exact ones. Indeed, the user may be forced to rely on analytical worst-case error bounds, which do not account for the unique structure of a given problem. As a result, the lack of tools for error estimation often leads to much more computation than is really necessary. To overcome these challenges, this paper develops a fully data-driven bootstrap method that numerically estimates the actual error of sketched singular vectors/values. In particular, this allows the user to inspect the quality of a rough initial sketched SVD, and then adaptively predict how much extra work is needed to reach a given error tolerance. Furthermore, the method is computationally inexpensive, because it operates only on sketched objects, and it requires no passes over the full matrix being factored. Lastly, the method is supported by theoretical guarantees and a very encouraging set of experimental results.

Forecasting Sequential Data using Consistent Koopman Autoencoders

Recurrent neural networks are widely used on time series data, yet such models often ignore the underlying physical structures in such sequences. A new class of physically-based methods related to Koopman theory has been introduced, offering an alternative for processing nonlinear dynamical systems. In this work, we propose a novel Consistent Koopman Autoencoder model which, unlike the majority of existing work, leverages the forward and backward dynamics. Key to our approach is a new analysis that unravels the interplay between consistent dynamics and their associated Koopman operators. Our network is interpretable from a physical viewpoint and its computational requirements are comparable to other baselines. We evaluate our method on a wide range of high-dimensional and short-term dependent problems. The datasets include nonlinear oscillators, sea surface temperature data, and fluid flows on a curved domain. The results show that our model yields accurate estimates for significant prediction horizons, while being robust to noise.

Stochastic Normalizing Flows

We introduce stochastic normalizing flows, an extension of continuous normalizing flows for maximum likelihood estimation and variational inference (VI) using stochastic differential equations (SDEs). Using the theory of rough paths, the underlying Brownian motion is treated as a latent variable and approximated, enabling efficient training of neural SDEs as random neural ordinary differential equations. These SDEs can be used for constructing efficient Markov chains to sample from the underlying distribution of a given dataset. Furthermore, by considering families of targeted SDEs with prescribed stationary distribution, we can apply VI to the optimization of hyperparameters in stochastic MCMC.

Asymptotic Analysis of Sampling Estimators for Randomized Numerical Linear Algebra Algorithms

The statistical analysis of Randomized Numerical Linear Algebra (RandNLA) algorithms within the past few years has mostly focused on their performance as point estimators. However, this is insufficient for conducting statistical inference, e.g., constructing confidence intervals and hypothesis testing, since the distribution of the estimator is lacking. In this article, we develop an asymptotic analysis to derive the distribution of RandNLA sampling estimators for the least-squares problem. In particular, we derive the asymptotic distribution of a general sampling estimator with arbitrary sampling probabilities. The analysis is conducted in two complementary settings, i.e., when the objective of interest is to approximate the full sample estimator or is to infer the underlying ground truth model parameters. For each setting, we show that the sampling estimator is asymptotically normally distributed under mild regularity conditions. Moreover, the sampling estimator is asymptotically unbiased in both settings. Based on our asymptotic analysis, we use two criteria, the Asymptotic Mean Squared Error (AMSE) and the Expected Asymptotic Mean Squared Error (EAMSE), to identify optimal sampling probabilities. Several of these optimal sampling probability distributions are new to the literature, e.g., the root leverage sampling estimator and the predictor length sampling estimator. Our theoretical results clarify the role of leverage in the sampling process, and our empirical results demonstrate improvements over existing methods.

Improved guarantees and a multiple-descent curve for the Column Subset Selection Problem and the Nyström method

The Column Subset Selection Problem (CSSP) and the Nystr\"om method are among the leading tools for constructing small low-rank approximations of large datasets in machine learning and scientific computing. A fundamental question in this area is: how well can a data subset of size k compete with the best rank k approximation? We develop techniques which exploit spectral properties of the data matrix to obtain improved approximation guarantees which go beyond the standard worst-case analysis. Our approach leads to significantly better bounds for datasets with known rates of singular value decay, e.g., polynomial or exponential decay. Our analysis also reveals an intriguing phenomenon: the approximation factor as a function of k may exhibit multiple peaks and valleys, which we call a multiple-descent curve. A lower bound we establish shows that this behavior is not an artifact of our analysis, but rather it is an inherent property of the CSSP and Nystr\"om tasks. Finally, using the example of a radial basis function (RBF) kernel, we show that both our improved bounds and the multiple-descent curve can be observed on real datasets simply by varying the RBF parameter.