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

Deep Kernel Learning

We introduce scalable deep kernels, which combine the structural properties of deep learning architectures with the non-parametric flexibility of kernel methods. Specifically, we transform the inputs of a spectral mixture base kernel with a deep architecture, using local kernel interpolation, inducing points, and structure exploiting (Kronecker and Toeplitz) algebra for a scalable kernel representation. These closed-form kernels can be used as drop-in replacements for standard kernels, with benefits in expressive power and scalability. We jointly learn the properties of these kernels through the marginal likelihood of a Gaussian process. Inference and learning cost $O(n)$ for $n$ training points, and predictions cost $O(1)$ per test point. On a large and diverse collection of applications, including a dataset with 2 million examples, we show improved performance over scalable Gaussian processes with flexible kernel learning models, and stand-alone deep architectures.Comment: 19 pages, 6 figure

Algorithmic Linearly Constrained Gaussian Processes

We algorithmically construct multi-output Gaussian process priors which satisfy linear differential equations. Our approach attempts to parametrize all solutions of the equations using Gr\"obner bases. If successful, a push forward Gaussian process along the paramerization is the desired prior. We consider several examples from physics, geomathematics and control, among them the full inhomogeneous system of Maxwell's equations. By bringing together stochastic learning and computer algebra in a novel way, we combine noisy observations with precise algebraic computations.Comment: NIPS 201

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

Scalable Gaussian Processes for Predicting the Properties of Inorganic Glasses with Large Datasets

Gaussian process regression (GPR) is a useful technique to predict composition--property relationships in glasses as the method inherently provides the standard deviation of the predictions. However, the technique remains restricted to small datasets due to the substantial computational cost associated with it. Here, using a scalable GPR algorithm, namely, kernel interpolation for scalable structured Gaussian processes (KISS-GP) along with massively scalable GP (MSGP), we develop composition--property models for inorganic glasses based on a large dataset with more than 100,000 glass compositions, 37 components, and nine important properties, namely, density, Young's, shear, and bulk moduli, thermal expansion coefficient, Vickers' hardness, refractive index, glass transition temperature, and liquidus temperature. Finally, to accelerate glass design, the models developed here are shared publicly as part of a package, namely, Python for Glass Genomics (PyGGi)

When Gaussian Process Meets Big Data: A Review of Scalable GPs

The vast quantity of information brought by big data as well as the evolving computer hardware encourages success stories in the machine learning community. In the meanwhile, it poses challenges for the Gaussian process (GP) regression, a well-known non-parametric and interpretable Bayesian model, which suffers from cubic complexity to data size. To improve the scalability while retaining desirable prediction quality, a variety of scalable GPs have been presented. But they have not yet been comprehensively reviewed and analyzed in order to be well understood by both academia and industry. The review of scalable GPs in the GP community is timely and important due to the explosion of data size. To this end, this paper is devoted to the review on state-of-the-art scalable GPs involving two main categories: global approximations which distillate the entire data and local approximations which divide the data for subspace learning. Particularly, for global approximations, we mainly focus on sparse approximations comprising prior approximations which modify the prior but perform exact inference, posterior approximations which retain exact prior but perform approximate inference, and structured sparse approximations which exploit specific structures in kernel matrix; for local approximations, we highlight the mixture/product of experts that conducts model averaging from multiple local experts to boost predictions. To present a complete review, recent advances for improving the scalability and capability of scalable GPs are reviewed. Finally, the extensions and open issues regarding the implementation of scalable GPs in various scenarios are reviewed and discussed to inspire novel ideas for future research avenues.Comment: 20 pages, 6 figure

Polya Urn Latent Dirichlet Allocation: a doubly sparse massively parallel sampler

Latent Dirichlet Allocation (LDA) is a topic model widely used in natural language processing and machine learning. Most approaches to training the model rely on iterative algorithms, which makes it difficult to run LDA on big corpora that are best analyzed in parallel and distributed computational environments. Indeed, current approaches to parallel inference either don't converge to the correct posterior or require storage of large dense matrices in memory. We present a novel sampler that overcomes both problems, and we show that this sampler is faster, both empirically and theoretically, than previous Gibbs samplers for LDA. We do so by employing a novel P\'olya-urn-based approximation in the sparse partially collapsed sampler for LDA. We prove that the approximation error vanishes with data size, making our algorithm asymptotically exact, a property of importance for large-scale topic models. In addition, we show, via an explicit example, that -- contrary to popular belief in the topic modeling literature -- partially collapsed samplers can be more efficient than fully collapsed samplers. We conclude by comparing the performance of our algorithm with that of other approaches on well-known corpora

Scaling up the Automatic Statistician: Scalable Structure Discovery using Gaussian Processes

Automating statistical modelling is a challenging problem in artificial intelligence. The Automatic Statistician takes a first step in this direction, by employing a kernel search algorithm with Gaussian Processes (GP) to provide interpretable statistical models for regression problems. However this does not scale due to its $O(N^3)$ running time for the model selection. We propose Scalable Kernel Composition (SKC), a scalable kernel search algorithm that extends the Automatic Statistician to bigger data sets. In doing so, we derive a cheap upper bound on the GP marginal likelihood that sandwiches the marginal likelihood with the variational lower bound . We show that the upper bound is significantly tighter than the lower bound and thus useful for model selection.Comment: AISTATS 2018 (oral

Lifelong Bayesian Optimization

Automatic Machine Learning (Auto-ML) systems tackle the problem of automating the design of prediction models or pipelines for data science. In this paper, we present Lifelong Bayesian Optimization (LBO), an online, multitask Bayesian optimization (BO) algorithm designed to solve the problem of model selection for datasets arriving and evolving over time. To be suitable for "lifelong" Bayesian Optimization, an algorithm needs to scale with the ever increasing number of acquisitions and should be able to leverage past optimizations in learning the current best model. We cast the problem of model selection as a black-box function optimization problem. In LBO, we exploit the correlation between functions by using components of previously learned functions to speed up the learning process for newly arriving datasets. Experiments on real and synthetic data show that LBO outperforms standard BO algorithms applied repeatedly on the data.Comment: 17 pages, 8 figure

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