Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Gaussian Process Regression for Geometry Optimization   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 form of the Mat\'{e}rn kernel and the squared
exponential kernel. The Mat\'{e}rn kernel performs much better. We give a
detailed description of the optimization procedures. These include overshooting
the step resulting from GPR in order to obtain a higher degree of interpolation
vs. extrapolation. In a benchmark against the L-BFGS optimizer of the DL-FIND
library on 26 test systems, we found the new optimizer to generally reduce the
number of required optimization steps.

28
The categories of this paper are: alg-geom
0
The categories of this paper are: hep-ph
15
The categories of this paper are: nucl-ex
23
The categories of this paper are: solv-int
24
The categories of this paper are: dg-ga
9
The categories of this paper are: nlin
8
The categories of this paper are: hep-ex
13
The categories of this paper are: quant-ph
10
The categories of this paper are: q-bio
21
The categories of this paper are: adap-org
32
The categories of this paper are: atom-ph
29
The categories of this paper are: funct-an
1
The categories of this paper are: cs
25
The categories of this paper are: patt-sol
19
The categories of this paper are: eess
2
The categories of this paper are: math