Fully Scalable Gaussian Processes using Subspace Inducing Inputs

We introduce fully scalable Gaussian processes, an implementation scheme that tackles the problem of treating a high number of training instances together with high dimensional input data. Our key idea is a representation trick over the inducing variables called subspace inducing inputs. This is combined with certain matrix-preconditioning based parametrizations of the variational distributions that lead to simplified and numerically stable variational lower bounds. Our illustrative applications are based on challenging extreme multi-label classification problems with the extra burden of the very large number of class labels. We demonstrate the usefulness of our approach by presenting predictive performances together with low computational times in datasets with extremely large number of instances and input dimensions

Thoughts on Massively Scalable Gaussian Processes

We introduce a framework and early results for massively scalable Gaussian processes (MSGP), significantly extending the KISS-GP approach of Wilson and Nickisch (2015). The MSGP framework enables the use of Gaussian processes (GPs) on billions of datapoints, without requiring distributed inference, or severe assumptions. In particular, MSGP reduces the standard $O(n^3)$ complexity of GP learning and inference to $O(n)$, and the standard $O(n^2)$ complexity per test point prediction to $O(1)$. MSGP involves 1) decomposing covariance matrices as Kronecker products of Toeplitz matrices approximated by circulant matrices. This multi-level circulant approximation allows one to unify the orthogonal computational benefits of fast Kronecker and Toeplitz approaches, and is significantly faster than either approach in isolation; 2) local kernel interpolation and inducing points to allow for arbitrarily located data inputs, and $O(1)$ test time predictions; 3) exploiting block-Toeplitz Toeplitz-block structure (BTTB), which enables fast inference and learning when multidimensional Kronecker structure is not present; and 4) projections of the input space to flexibly model correlated inputs and high dimensional data. The ability to handle many ($m \approx n$) inducing points allows for near-exact accuracy and large scale kernel learning.Comment: 25 pages, 9 figure

Scaling Gaussian Process Regression with Derivatives

Gaussian processes (GPs) with derivatives are useful in many applications, including Bayesian optimization, implicit surface reconstruction, and terrain reconstruction. Fitting a GP to function values and derivatives at $n$ points in $d$ dimensions requires linear solves and log determinants with an ${n(d+1) \times n(d+1)}$ positive definite matrix -- leading to prohibitive $\mathcal{O}(n^3d^3)$ computations for standard direct methods. We propose iterative solvers using fast $\mathcal{O}(nd)$ matrix-vector multiplications (MVMs), together with pivoted Cholesky preconditioning that cuts the iterations to convergence by several orders of magnitude, allowing for fast kernel learning and prediction. Our approaches, together with dimensionality reduction, enables Bayesian optimization with derivatives to scale to high-dimensional problems and large evaluation budgets.Comment: Appears at Advances in Neural Information Processing Systems 32 (NIPS), 201

Variational Inference for Gaussian Process Models with Linear Complexity

Large-scale Gaussian process inference has long faced practical challenges due to time and space complexity that is superlinear in dataset size. While sparse variational Gaussian process models are capable of learning from large-scale data, standard strategies for sparsifying the model can prevent the approximation of complex functions. In this work, we propose a novel variational Gaussian process model that decouples the representation of mean and covariance functions in reproducing kernel Hilbert space. We show that this new parametrization generalizes previous models. Furthermore, it yields a variational inference problem that can be solved by stochastic gradient ascent with time and space complexity that is only linear in the number of mean function parameters, regardless of the choice of kernels, likelihoods, and inducing points. This strategy makes the adoption of large-scale expressive Gaussian process models possible. We run several experiments on regression tasks and show that this decoupled approach greatly outperforms previous sparse variational Gaussian process inference procedures

Constant-Time Predictive Distributions for Gaussian Processes

One of the most compelling features of Gaussian process (GP) regression is its ability to provide well-calibrated posterior distributions. Recent advances in inducing point methods have sped up GP marginal likelihood and posterior mean computations, leaving posterior covariance estimation and sampling as the remaining computational bottlenecks. In this paper we address these shortcomings by using the Lanczos algorithm to rapidly approximate the predictive covariance matrix. Our approach, which we refer to as LOVE (LanczOs Variance Estimates), substantially improves time and space complexity. In our experiments, LOVE computes covariances up to 2,000 times faster and draws samples 18,000 times faster than existing methods, all without sacrificing accuracy.Comment: ICML 201

Product Kernel Interpolation for Scalable Gaussian Processes

Recent work shows that inference for Gaussian processes can be performed efficiently using iterative methods that rely only on matrix-vector multiplications (MVMs). Structured Kernel Interpolation (SKI) exploits these techniques by deriving approximate kernels with very fast MVMs. Unfortunately, such strategies suffer badly from the curse of dimensionality. We develop a new technique for MVM based learning that exploits product kernel structure. We demonstrate that this technique is broadly applicable, resulting in linear rather than exponential runtime with dimension for SKI, as well as state-of-the-art asymptotic complexity for multi-task GPs.Comment: Appears in Artificial Intelligence and Statistics (AISTATS) 21, 201

Blitzkriging: Kronecker-structured Stochastic Gaussian Processes

We present Blitzkriging, a new approach to fast inference for Gaussian processes, applicable to regression, optimisation and classification. State-of-the-art (stochastic) inference for Gaussian processes on very large datasets scales cubically in the number of 'inducing inputs', variables introduced to factorise the model. Blitzkriging shares state-of-the-art scaling with data, but reduces the scaling in the number of inducing points to approximately linear. Further, in contrast to other methods, Blitzkriging: does not force the data to conform to any particular structure (including grid-like); reduces reliance on error-prone optimisation of inducing point locations; and is able to learn rich (covariance) structure from the data. We demonstrate the benefits of our approach on real data in regression, time-series prediction and signal-interpolation experiments

GPyTorch: Blackbox Matrix-Matrix Gaussian Process Inference with GPU Acceleration

Despite advances in scalable models, the inference tools used for Gaussian processes (GPs) have yet to fully capitalize on developments in computing hardware. We present an efficient and general approach to GP inference based on Blackbox Matrix-Matrix multiplication (BBMM). BBMM inference uses a modified batched version of the conjugate gradients algorithm to derive all terms for training and inference in a single call. BBMM reduces the asymptotic complexity of exact GP inference from $O(n^3)$ to $O(n^2)$. Adapting this algorithm to scalable approximations and complex GP models simply requires a routine for efficient matrix-matrix multiplication with the kernel and its derivative. In addition, BBMM uses a specialized preconditioner to substantially speed up convergence. In experiments we show that BBMM effectively uses GPU hardware to dramatically accelerate both exact GP inference and scalable approximations. Additionally, we provide GPyTorch, a software platform for scalable GP inference via BBMM, built on PyTorch.Comment: NeurIPS 201

Stochastic Subspace Descent

We present two stochastic descent algorithms that apply to unconstrained optimization and are particularly efficient when the objective function is slow to evaluate and gradients are not easily obtained, as in some PDE-constrained optimization and machine learning problems. The basic algorithm projects the gradient onto a random subspace at each iteration, similar to coordinate descent but without restricting directional derivatives to be along the axes. This algorithm is previously known but we provide new analysis. We also extend the popular SVRG method to this framework but without requiring that the objective function be written as a finite sum. We provide proofs of convergence for our methods under various convexity assumptions and show favorable results when compared to gradient descent and BFGS on non-convex problems from the machine learning and shape optimization literature. We also note that our analysis gives a proof that the iterates of SVRG and several other popular first-order stochastic methods, in their original formulation, converge almost surely to the optimum; to our knowledge, prior to this work the iterates of SVRG had only been known to converge in expectation.Comment: 34 pages, 7 figures, submitted on 4/1/19 Update: Main document: 24 Pages, Supplementary Material 9 page

Deep Latent-Variable Kernel Learning

Deep kernel learning (DKL) leverages the connection between Gaussian process (GP) and neural networks (NN) to build an end-to-end, hybrid model. It combines the capability of NN to learn rich representations under massive data and the non-parametric property of GP to achieve automatic regularization that incorporates a trade-off between model fit and model complexity. However, the deterministic encoder may weaken the model regularization of the following GP part, especially on small datasets, due to the free latent representation. We therefore present a complete deep latent-variable kernel learning (DLVKL) model wherein the latent variables perform stochastic encoding for regularized representation. We further enhance the DLVKL from two aspects: (i) the expressive variational posterior through neural stochastic differential equation (NSDE) to improve the approximation quality, and (ii) the hybrid prior taking knowledge from both the SDE prior and the posterior to arrive at a flexible trade-off. Intensive experiments imply that the DLVKL-NSDE performs similarly to the well calibrated GP on small datasets, and outperforms existing deep GPs on large datasets.Comment: 13 pages, 8 figures, preprint under revie