Preconditioned Additive Gaussian Processes with Fourier Acceleration

Gaussian processes (GPs) are crucial in machine learning for quantifying uncertainty in predictions. However, their associated covariance matrices, defined by kernel functions, are typically dense and large-scale, posing significant computational challenges. This paper introduces a matrix-free method that utilizes the Non-equispaced Fast Fourier Transform (NFFT) to achieve nearly linear complexity in the multiplication of kernel matrices and their derivatives with vectors for a predetermined accuracy level. To address high-dimensional problems, we propose an additive kernel approach. Each sub-kernel in this approach captures lower-order feature interactions, allowing for the efficient application of the NFFT method and potentially increasing accuracy across various real-world datasets. Additionally, we implement a preconditioning strategy that accelerates hyperparameter tuning, further improving the efficiency and effectiveness of GPs.

@article{wagner2025_2504.00480,
  title={ Preconditioned Additive Gaussian Processes with Fourier Acceleration },
  author={ Theresa Wagner and Tianshi Xu and Franziska Nestler and Yuanzhe Xi and Martin Stoll },
  journal={arXiv preprint arXiv:2504.00480},
  year={ 2025 }
}