nuGPR: GPU-Accelerated Gaussian Process Regression with Iterative Algorithms and Low-Rank Approximations

Gaussian Process Regression (GPR) is an important type of supervised machine learning model with inherent uncertainty measure in its predictions. We propose a new framework, nuGPR, to address the well-known challenge of high computation cost associated with GPR training. Our framework includes several ideas from numerical linear algebra to reduce the amount of computation in key steps of GPR, and we combine them to establish an end-to-end training algorithm. Specifically, we leverage the preconditioned conjugate gradient method to accelerate the convergence of the linear solves required in GPR. We exploit clustering in the input data to identify block-diagonal structure of the covariance matrix and subsequently construct low-rank approximations of the off-diagonal blocks. These enhancements significantly reduce the time and space complexity of our computations. In addition, unlike other frameworks that rely on exact differentiation, we employ numerical gradients to optimize the hyperparameters of our GPR model, further reducing the training cost by eliminating the need for backpropagation. Lastly, we leverage the CUDA Toolkit to efficiently parallelize the training procedure on NVIDIA GPUs. As a result, nuGPR reduces total training time by up to 2x and peak memory consumption by up to 12x on various synthetic and real-world datasets when compared to the best existing GPU-based GPR implementation.