155 citations · 251 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2020★ 155 cited
Gaussian Process Regression for Geometry Optimization
Alexander Denzel, Johannes Kästner
We implemented a geometry optimizer based on Gaussian process regression (GPR) to find minimum structures on potential energy surfaces. We tested both a two times differentiable fo…
physics.chem-ph2020★ 96 cited
Gaussian Process Regression for Transition State Search
Alexander Denzel, Johannes Kästner
We implemented a gradient-based algorithm for transition state search which uses Gaussian process regression. Besides a description of the algorithm, we provide a method to find th…