Wang, Ke Alexander, Pleiss, Geoff, Gardner, Jacob R., Tyree, Stephen, Weinberger, Kilian Q., Wilson, Andrew Gordon

Gaussian processes (GPs) are flexible models with state-of-the-art performance on many impactful applications. However, computational constraints with standard inference procedures have limited exact GPs to problems with fewer than about ten thousand training points, necessitating approximations for larger datasets. In this paper, we develop a scalable approach for exact GPs that leverages multi-GPU parallelization and methods like linear conjugate gradients, accessing the kernel matrix only through matrix multiplication. By partitioning and distributing kernel matrix multiplies, we demonstrate that an exact GP can be trained on over a million points in 3 days using 8 GPUs and can compute predictive means and variances in under a second using 1 GPU at test time. Moreover, we perform the first-ever comparison of exact GPs against state-of-the-art scalable approximations on large-scale regression datasets with $10^4-10^6$ data points, showing dramatic performance improvements.

Dong, Kun, Eriksson, David, Nickisch, Hannes, Bindel, David, Wilson, Andrew G.

For applications as varied as Bayesian neural networks, determinantal point processes, elliptical graphical models, and kernel learning for Gaussian processes (GPs), one must compute a log determinant of an n by n positive definite matrix, and its derivatives---leading to prohibitive O(n^3) computations. We propose novel O(n) approaches to estimating these quantities from only fast matrix vector multiplications (MVMs). These stochastic approximations are based on Chebyshev, Lanczos, and surrogate models, and converge quickly even for kernel matrices that have challenging spectra. We leverage these approximations to develop a scalable Gaussian process approach to kernel learning. We find that Lanczos is generally superior to Chebyshev for kernel learning, and that a surrogate approach can be highly efficient and accurate with popular kernels.

Gardner, Jacob, Pleiss, Geoff, Weinberger, Kilian Q., Bindel, David, Wilson, Andrew G.

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.

Gardner, Jacob, Pleiss, Geoff, Weinberger, Kilian Q., Bindel, David, Wilson, Andrew G.

Wilson, Andrew Gordon, Dann, Christoph, Nickisch, Hannes

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.