Jonathan H. Huggins

Yu Wang, Jie Ding, Jonathan H. Huggins

Tuning algorithms such as stochastic gradient descent (SGD) and stochastic gradient Langevin dynamics (SGLD) for approximate sampling and uncertainty quantification remains challenging, particularly in the practically relevant settings when the batch size is large or the model is misspecified. Existing theory that provides tuning guidance relies on continuous-time limits or strong statistical assumptions, which can become quantitatively inaccurate in these regimes. We address these shortcomings by proposing new discrete-time approximations to SG(L)D with and without momentum, which enables accurate predictions of the stationary covariance, iterate average covariance, and integrated autocorrelation time. Moreover, we prove quantitative, non-asymptotic error bounds showing that these estimates are sufficiently accurate for practical tuning and uncertainty quantification. Numerical experiments demonstrate that our theory yields improved tuning guidance across a range of models and data-generating distributions where existing approaches fail, including when using the $β$-divergence rather than log-loss to obtain statistically robust inferences.

Jeffrey Negrea, Jun Yang, Haoyue Feng et al. · utoronto

The tuning of stochastic gradient algorithms (SGAs) for optimization and sampling is often based on heuristics and trial-and-error rather than generalizable theory. We address this theory--practice gap by characterizing the large-sample statistical asymptotics of SGAs via a joint step-size--sample-size scaling limit. We show that iterate averaging with a large fixed step size is robust to the choice of tuning parameters and asymptotically has covariance proportional to that of the MLE sampling distribution. We also prove a Bernstein--von Mises-like theorem to guide tuning, including for generalized posteriors that are robust to model misspecification. Numerical experiments validate our results and recommendations in realistic finite-sample regimes. Our work lays the foundation for a systematic analysis of other stochastic gradient Markov chain Monte Carlo algorithms for a wide range of models.

Xiaoyu Wang, Jonathan H. Huggins

Stochastic gradient Langevin dynamics combined with Gibbs updates (SGLD--Gibbs) provides a highly scalable approach to approximate Bayesian inference in latent variable models. However, it remains unclear how to tune the algorithm's hyperparameters in a principled manner to ensure the uncertainty estimates are statistically meaningful. In this work, we address this gap in tuning guidance by developing a statistical scaling limit theory for SGLD--Gibbs. We derive a joint asymptotic limit for the global parameters and latent variables under appropriate space-time rescaling. We show that global parameters converge to a diffusion-type limit, while each latent variable converges to a jump process, reflecting the use of intermittent Gibbs updates. This joint jump-diffusion structure reveals how latent-variable randomness contributes to the stationary distribution of the global parameters. We leverage our results to propose explicit guidance on hyperparameter tuning for SGLD--Gibbs that ensures meaningful uncertainty quantification. Numerical experiments show that SGLD--Gibbs with our tuning guidance leads to better parameter estimates, uncertainty quantification, and predictive performance than stochastic variational inference.

Yu Wang, Mikołaj Kasprzak, Jonathan H. Huggins

Variational Inference (VI) is an attractive alternative to Markov Chain Monte Carlo (MCMC) due to its computational efficiency in the case of large datasets and/or complex models with high-dimensional parameters. However, evaluating the accuracy of variational approximations remains a challenge. Existing methods characterize the quality of the whole variational distribution, which is almost always poor in realistic applications, even if specific posterior functionals such as the component-wise means or variances are accurate. Hence, these diagnostics are of practical value only in limited circumstances. To address this issue, we propose the TArgeted Diagnostic for Distribution Approximation Accuracy (TADDAA), which uses many short parallel MCMC chains to obtain lower bounds on the error of each posterior functional of interest. We also develop a reliability check for TADDAA to determine when the lower bounds should not be trusted. Numerical experiments validate the practical utility and computational efficiency of our approach on a range of synthetic distributions and real-data examples, including sparse logistic regression and Bayesian neural network models.

Jonathan H. Huggins, Jeffrey W. Miller

Under model misspecification, it is known that Bayesian posteriors often do not properly quantify uncertainty about true or pseudo-true parameters. Even more fundamentally, misspecification leads to a lack of reproducibility in the sense that the same model will yield contradictory posteriors on independent data sets from the true distribution. To define a criterion for reproducible uncertainty quantification under misspecification, we consider the probability that two confidence sets constructed from independent data sets have nonempty overlap, and we establish a lower bound on this overlap probability that holds for any valid confidence sets. We prove that credible sets from the standard posterior can strongly violate this bound, particularly in high-dimensional settings (i.e., with dimension increasing with sample size), indicating that it is not internally coherent under misspecification. To improve reproducibility in an easy-to-use and widely applicable way, we propose to apply bagging to the Bayesian posterior ("BayesBag"'); that is, to use the average of posterior distributions conditioned on bootstrapped datasets. We motivate BayesBag from first principles based on Jeffrey conditionalization and show that the bagged posterior typically satisfies the overlap lower bound. Further, we prove a Bernstein--Von Mises theorem for the bagged posterior, establishing its asymptotic normal distribution. We demonstrate the benefits of BayesBag via simulation experiments and an application to crime rate prediction.

Xiaoyu Wang, Mikolaj J. Kasprzak, Jeffrey Negrea et al.

Stochastic iterative algorithms, including stochastic gradient descent (SGD) and stochastic gradient Langevin dynamics (SGLD), are widely utilized for optimization and sampling in large-scale and high-dimensional problems in machine learning, statistics, and engineering. Numerous works have bounded the parameter error in, and characterized the uncertainty of, these approximations. One common approach has been to use scaling limit analyses to relate the distribution of algorithm sample paths to a continuous-time stochastic process approximation, particularly in asymptotic setups. Focusing on the univariate setting, in this paper, we build on previous work to derive non-asymptotic functional approximation error bounds between the algorithm sample paths and the Ornstein-Uhlenbeck approximation using an infinite-dimensional version of Stein's method of exchangeable pairs. We show that this bound implies weak convergence under modest additional assumptions and leads to a bound on the error of the variance of the iterate averages of the algorithm. Furthermore, we use our main result to construct error bounds in terms of two common metrics: the Lévy-Prokhorov and bounded Wasserstein distances. Our results provide a foundation for developing similar error bounds for the multivariate setting and for more sophisticated stochastic approximation algorithms.

Naitong Chen, Jonathan H. Huggins, Trevor Campbell

A Bayesian coreset is a small, weighted subset of a data set that replaces the full data during inference to reduce computational cost. The state-of-the-art coreset construction algorithm, Coreset Markov chain Monte Carlo (Coreset MCMC), uses draws from an adaptive Markov chain targeting the coreset posterior to train the coreset weights via stochastic gradient optimization. However, the quality of the constructed coreset, and thus the quality of its posterior approximation, is sensitive to the stochastic optimization learning rate. In this work, we propose a learning-rate-free stochastic gradient optimization procedure, Hot-start Distance over Gradient (Hot DoG), for training coreset weights in Coreset MCMC without user tuning effort. We provide a theoretical analysis of the convergence of the coreset weights produced by Hot DoG. We also provide empirical results demonstrate that Hot DoG provides higher quality posterior approximations than other learning-rate-free stochastic gradient methods, and performs competitively to optimally-tuned ADAM.

Manushi Welandawe, Michael Riis Andersen, Aki Vehtari et al.

Black-box variational inference (BBVI) now sees widespread use in machine learning and statistics as a fast yet flexible alternative to Markov chain Monte Carlo methods for approximate Bayesian inference. However, stochastic optimization methods for BBVI remain unreliable and require substantial expertise and hand-tuning to apply effectively. In this paper, we propose Robust and Automated Black-box VI (RABVI), a framework for improving the reliability of BBVI optimization. RABVI is based on rigorously justified automation techniques, includes just a small number of intuitive tuning parameters, and detects inaccurate estimates of the optimal variational approximation. RABVI adaptively decreases the learning rate by detecting convergence of the fixed--learning-rate iterates, then estimates the symmetrized Kullback--Leibler (KL) divergence between the current variational approximation and the optimal one. It also employs a novel optimization termination criterion that enables the user to balance desired accuracy against computational cost by comparing (i) the predicted relative decrease in the symmetrized KL divergence if a smaller learning were used and (ii) the predicted computation required to converge with the smaller learning rate. We validate the robustness and accuracy of RABVI through carefully designed simulation studies and on a diverse set of real-world model and data examples.

Akash Kumar Dhaka, Alejandro Catalina, Michael Riis Andersen et al.

We consider the problem of fitting variational posterior approximations using stochastic optimization methods. The performance of these approximations depends on (1) how well the variational family matches the true posterior distribution,(2) the choice of divergence, and (3) the optimization of the variational objective. We show that even in the best-case scenario when the exact posterior belongs to the assumed variational family, common stochastic optimization methods lead to poor variational approximations if the problem dimension is moderately large. We also demonstrate that these methods are not robust across diverse model types. Motivated by these findings, we develop a more robust and accurate stochastic optimization framework by viewing the underlying optimization algorithm as producing a Markov chain. Our approach is theoretically motivated and includes a diagnostic for convergence and a novel stopping rule, both of which are robust to noisy evaluations of the objective function. We show empirically that the proposed framework works well on a diverse set of models: it can automatically detect stochastic optimization failure or inaccurate variational approximation

Jonathan H. Huggins, Mikołaj Kasprzak, Trevor Campbell et al.

Variational inference has become an increasingly attractive fast alternative to Markov chain Monte Carlo methods for approximate Bayesian inference. However, a major obstacle to the widespread use of variational methods is the lack of post-hoc accuracy measures that are both theoretically justified and computationally efficient. In this paper, we provide rigorous bounds on the error of posterior mean and uncertainty estimates that arise from full-distribution approximations, as in variational inference. Our bounds are widely applicable, as they require only that the approximating and exact posteriors have polynomial moments. Our bounds are also computationally efficient for variational inference because they require only standard values from variational objectives, straightforward analytic calculations, and simple Monte Carlo estimates. We show that our analysis naturally leads to a new and improved workflow for validated variational inference. Finally, we demonstrate the utility of our proposed workflow and error bounds on a robust regression problem and on a real-data example with a widely used multilevel hierarchical model.

Brian L. Trippe, Jonathan H. Huggins, Raj Agrawal et al.

Due to the ease of modern data collection, applied statisticians often have access to a large set of covariates that they wish to relate to some observed outcome. Generalized linear models (GLMs) offer a particularly interpretable framework for such an analysis. In these high-dimensional problems, the number of covariates is often large relative to the number of observations, so we face non-trivial inferential uncertainty; a Bayesian approach allows coherent quantification of this uncertainty. Unfortunately, existing methods for Bayesian inference in GLMs require running times roughly cubic in parameter dimension, and so are limited to settings with at most tens of thousand parameters. We propose to reduce time and memory costs with a low-rank approximation of the data in an approach we call LR-GLM. When used with the Laplace approximation or Markov chain Monte Carlo, LR-GLM provides a full Bayesian posterior approximation and admits running times reduced by a full factor of the parameter dimension. We rigorously establish the quality of our approximation and show how the choice of rank allows a tunable computational-statistical trade-off. Experiments support our theory and demonstrate the efficacy of LR-GLM on real large-scale datasets.

Raj Agrawal, Jonathan H. Huggins, Brian Trippe et al.

Discovering interaction effects on a response of interest is a fundamental problem faced in biology, medicine, economics, and many other scientific disciplines. In theory, Bayesian methods for discovering pairwise interactions enjoy many benefits such as coherent uncertainty quantification, the ability to incorporate background knowledge, and desirable shrinkage properties. In practice, however, Bayesian methods are often computationally intractable for even moderate-dimensional problems. Our key insight is that many hierarchical models of practical interest admit a particular Gaussian process (GP) representation; the GP allows us to capture the posterior with a vector of O(p) kernel hyper-parameters rather than O(p^2) interactions and main effects. With the implicit representation, we can run Markov chain Monte Carlo (MCMC) over model hyper-parameters in time and memory linear in p per iteration. We focus on sparsity-inducing models and show on datasets with a variety of covariate behaviors that our method: (1) reduces runtime by orders of magnitude over naive applications of MCMC, (2) provides lower Type I and Type II error relative to state-of-the-art LASSO-based approaches, and (3) offers improved computational scaling in high dimensions relative to existing Bayesian and LASSO-based approaches.

Raj Agrawal, Trevor Campbell, Jonathan H. Huggins et al.

Kernel methods offer the flexibility to learn complex relationships in modern, large data sets while enjoying strong theoretical guarantees on quality. Unfortunately, these methods typically require cubic running time in the data set size, a prohibitive cost in the large-data setting. Random feature maps (RFMs) and the Nystrom method both consider low-rank approximations to the kernel matrix as a potential solution. But, in order to achieve desirable theoretical guarantees, the former may require a prohibitively large number of features J+, and the latter may be prohibitively expensive for high-dimensional problems. We propose to combine the simplicity and generality of RFMs with a data-dependent feature selection scheme to achieve desirable theoretical approximation properties of Nystrom with just O(log J+) features. Our key insight is to begin with a large set of random features, then reduce them to a small number of weighted features in a data-dependent, computationally efficient way, while preserving the statistical guarantees of using the original large set of features. We demonstrate the efficacy of our method with theory and experiments--including on a data set with over 50 million observations. In particular, we show that our method achieves small kernel matrix approximation error and better test set accuracy with provably fewer random features than state-of-the-art methods.

Jonathan H. Huggins, Trevor Campbell, Mikołaj Kasprzak et al.

Bayesian inference typically requires the computation of an approximation to the posterior distribution. An important requirement for an approximate Bayesian inference algorithm is to output high-accuracy posterior mean and uncertainty estimates. Classical Monte Carlo methods, particularly Markov Chain Monte Carlo, remain the gold standard for approximate Bayesian inference because they have a robust finite-sample theory and reliable convergence diagnostics. However, alternative methods, which are more scalable or apply to problems where Markov Chain Monte Carlo cannot be used, lack the same finite-data approximation theory and tools for evaluating their accuracy. In this work, we develop a flexible new approach to bounding the error of mean and uncertainty estimates of scalable inference algorithms. Our strategy is to control the estimation errors in terms of Wasserstein distance, then bound the Wasserstein distance via a generalized notion of Fisher distance. Unlike computing the Wasserstein distance, which requires access to the normalized posterior distribution, the Fisher distance is tractable to compute because it requires access only to the gradient of the log posterior density. We demonstrate the usefulness of our Fisher distance approach by deriving bounds on the Wasserstein error of the Laplace approximation and Hilbert coresets. We anticipate that our approach will be applicable to many other approximate inference methods such as the integrated Laplace approximation, variational inference, and approximate Bayesian computation

Jonathan H. Huggins, Trevor Campbell, Mikołaj Kasprzak et al.

Gaussian processes (GPs) offer a flexible class of priors for nonparametric Bayesian regression, but popular GP posterior inference methods are typically prohibitively slow or lack desirable finite-data guarantees on quality. We develop an approach to scalable approximate GP regression with finite-data guarantees on the accuracy of pointwise posterior mean and variance estimates. Our main contribution is a novel objective for approximate inference in the nonparametric setting: the preconditioned Fisher (pF) divergence. We show that unlike the Kullback--Leibler divergence (used in variational inference), the pF divergence bounds the 2-Wasserstein distance, which in turn provides tight bounds the pointwise difference of the mean and variance functions. We demonstrate that, for sparse GP likelihood approximations, we can minimize the pF divergence efficiently. Our experiments show that optimizing the pF divergence has the same computational requirements as variational sparse GPs while providing comparable empirical performance--in addition to our novel finite-data quality guarantees.

Jonathan H. Huggins, Lester Mackey

Computable Stein discrepancies have been deployed for a variety of applications, ranging from sampler selection in posterior inference to approximate Bayesian inference to goodness-of-fit testing. Existing convergence-determining Stein discrepancies admit strong theoretical guarantees but suffer from a computational cost that grows quadratically in the sample size. While linear-time Stein discrepancies have been proposed for goodness-of-fit testing, they exhibit avoidable degradations in testing power -- even when power is explicitly optimized. To address these shortcomings, we introduce feature Stein discrepancies ($Φ$SDs), a new family of quality measures that can be cheaply approximated using importance sampling. We show how to construct $Φ$SDs that provably determine the convergence of a sample to its target and develop high-accuracy approximations -- random $Φ$SDs (R$Φ$SDs) -- which are computable in near-linear time. In our experiments with sampler selection for approximate posterior inference and goodness-of-fit testing, R$Φ$SDs perform as well or better than quadratic-time KSDs while being orders of magnitude faster to compute.

Jonathan H. Huggins, Ryan P. Adams, Tamara Broderick

Generalized linear models (GLMs) -- such as logistic regression, Poisson regression, and robust regression -- provide interpretable models for diverse data types. Probabilistic approaches, particularly Bayesian ones, allow coherent estimates of uncertainty, incorporation of prior information, and sharing of power across experiments via hierarchical models. In practice, however, the approximate Bayesian methods necessary for inference have either failed to scale to large data sets or failed to provide theoretical guarantees on the quality of inference. We propose a new approach based on constructing polynomial approximate sufficient statistics for GLMs (PASS-GLM). We demonstrate that our method admits a simple algorithm as well as trivial streaming and distributed extensions that do not compound error across computations. We provide theoretical guarantees on the quality of point (MAP) estimates, the approximate posterior, and posterior mean and uncertainty estimates. We validate our approach empirically in the case of logistic regression using a quadratic approximation and show competitive performance with stochastic gradient descent, MCMC, and the Laplace approximation in terms of speed and multiple measures of accuracy -- including on an advertising data set with 40 million data points and 20,000 covariates.

Jonathan H. Huggins, Trevor Campbell, Tamara Broderick

The use of Bayesian methods in large-scale data settings is attractive because of the rich hierarchical models, uncertainty quantification, and prior specification they provide. Standard Bayesian inference algorithms are computationally expensive, however, making their direct application to large datasets difficult or infeasible. Recent work on scaling Bayesian inference has focused on modifying the underlying algorithms to, for example, use only a random data subsample at each iteration. We leverage the insight that data is often redundant to instead obtain a weighted subset of the data (called a coreset) that is much smaller than the original dataset. We can then use this small coreset in any number of existing posterior inference algorithms without modification. In this paper, we develop an efficient coreset construction algorithm for Bayesian logistic regression models. We provide theoretical guarantees on the size and approximation quality of the coreset -- both for fixed, known datasets, and in expectation for a wide class of data generative models. Crucially, the proposed approach also permits efficient construction of the coreset in both streaming and parallel settings, with minimal additional effort. We demonstrate the efficacy of our approach on a number of synthetic and real-world datasets, and find that, in practice, the size of the coreset is independent of the original dataset size. Furthermore, constructing the coreset takes a negligible amount of time compared to that required to run MCMC on it.

Jonathan H. Huggins, James Zou

Markov chains and diffusion processes are indispensable tools in machine learning and statistics that are used for inference, sampling, and modeling. With the growth of large-scale datasets, the computational cost associated with simulating these stochastic processes can be considerable, and many algorithms have been proposed to approximate the underlying Markov chain or diffusion. A fundamental question is how the computational savings trade off against the statistical error incurred due to approximations. This paper develops general results that address this question. We bound the Wasserstein distance between the equilibrium distributions of two diffusions as a function of their mixing rates and the deviation in their drifts. We show that this error bound is tight in simple Gaussian settings. Our general result on continuous diffusions can be discretized to provide insights into the computational-statistical trade-off of Markov chains. As an illustration, we apply our framework to derive finite-sample error bounds of approximate unadjusted Langevin dynamics. We characterize computation-constrained settings where, by using fast-to-compute approximate gradients in the Langevin dynamics, we obtain more accurate samples compared to using the exact gradients. Finally, as an additional application of our approach, we quantify the accuracy of approximate zig-zag sampling. Our theoretical analyses are supported by simulation experiments.

Jonathan H. Huggins, Joshua B. Tenenbaum

Common statistical practice has shown that the full power of Bayesian methods is not realized until hierarchical priors are used, as these allow for greater "robustness" and the ability to "share statistical strength." Yet it is an ongoing challenge to provide a learning-theoretically sound formalism of such notions that: offers practical guidance concerning when and how best to utilize hierarchical models; provides insights into what makes for a good hierarchical prior; and, when the form of the prior has been chosen, can guide the choice of hyperparameter settings. We present a set of analytical tools for understanding hierarchical priors in both the online and batch learning settings. We provide regret bounds under log-loss, which show how certain hierarchical models compare, in retrospect, to the best single model in the model class. We also show how to convert a Bayesian log-loss regret bound into a Bayesian risk bound for any bounded loss, a result which may be of independent interest. Risk and regret bounds for Student's $t$ and hierarchical Gaussian priors allow us to formalize the concepts of "robustness" and "sharing statistical strength." Priors for feature selection are investigated as well. Our results suggest that the learning-theoretic benefits of using hierarchical priors can often come at little cost on practical problems.

Jonathan H. Huggins, Karthik Narasimhan, Ardavan Saeedi et al.

Markov jump processes (MJPs) are used to model a wide range of phenomena from disease progression to RNA path folding. However, maximum likelihood estimation of parametric models leads to degenerate trajectories and inferential performance is poor in nonparametric models. We take a small-variance asymptotics (SVA) approach to overcome these limitations. We derive the small-variance asymptotics for parametric and nonparametric MJPs for both directly observed and hidden state models. In the parametric case we obtain a novel objective function which leads to non-degenerate trajectories. To derive the nonparametric version we introduce the gamma-gamma process, a novel extension to the gamma-exponential process. We propose algorithms for each of these formulations, which we call \emph{JUMP-means}. Our experiments demonstrate that JUMP-means is competitive with or outperforms widely used MJP inference approaches in terms of both speed and reconstruction accuracy.

Jonathan H. Huggins, Ardavan Saeedi, Matthew J. Johnson

In this note we provide detailed derivations of two versions of small-variance asymptotics for hierarchical Dirichlet process (HDP) mixture models and the HDP hidden Markov model (HDP-HMM, a.k.a. the infinite HMM). We include derivations for the probabilities of certain CRP and CRF partitions, which are of more general interest.

Jonathan H. Huggins, Frank Wood

This paper reviews recent advances in Bayesian nonparametric techniques for constructing and performing inference in infinite hidden Markov models. We focus on variants of Bayesian nonparametric hidden Markov models that enhance a posteriori state-persistence in particular. This paper also introduces a new Bayesian nonparametric framework for generating left-to-right and other structured, explicit-duration infinite hidden Markov models that we call the infinite structured hidden semi-Markov model.

Jonathan H. Huggins, Cynthia Rudin

This paper formalizes a latent variable inference problem we call {\em supervised pattern discovery}, the goal of which is to find sets of observations that belong to a single ``pattern.'' We discuss two versions of the problem and prove uniform risk bounds for both. In the first version, collections of patterns can be generated in an arbitrary manner and the data consist of multiple labeled collections. In the second version, the patterns are assumed to be generated independently by identically distributed processes. These processes are allowed to take an arbitrary form, so observations within a pattern are not in general independent of each other. The bounds for the second version of the problem are stated in terms of a new complexity measure, the quasi-Rademacher complexity.