528 citations · 1.1k across the 28 of their papers we have counts for
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Gaussian Processes with Spectral Delta kernel for higher accurate Potential Energy surfaces for large molecules
Rodrigo A. Vargas-Hernández, Jake R. Gardner
The interpolation of high-dimensional potential energy surfaces (PESs) is commonly done with physically-inspired deep-neural network models. In this work, we illustrate that Gaussi…
Scaling Gaussian Processes with Derivative Information Using Variational Inference
Misha Padidar, Xinran Zhu, Leo Huang +2
Gaussian processes with derivative information are useful in many settings where derivative information is available, including numerous Bayesian optimization and regression tasks…
Preconditioning for Scalable Gaussian Process Hyperparameter Optimization
Jonathan Wenger, Geoff Pleiss, Philipp Hennig +2
Gaussian process hyperparameter optimization requires linear solves with, and log-determinants of, large kernel matrices. Iterative numerical techniques are becoming popular to sca…