On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach

Table 1

Different statistical analyzes on modeled data with different kernels.

Model	Phase	R^2	MRE (%)	MSE	RMSE	STD
Exponential	Train	0.987	2.494	10.8342	1.5791	21.5100
	Test	0.983	2.679	11.8994	1.6367	19.8056
	Total	0.986	2.540	11.100	1.593	21.084
Matern	Train	0.987	2.797	13.7525	1.6725	27.5004
	Test	0.983	2.974	14.6242	1.7246	24.4109
	Total	0.986	2.841	13.970	1.685	26.729
Squared exponential	Train	0.985	3.287	18.7397	1.8130	34.2635
	Test	0.982	3.407	19.3987	1.8458	34.6710
	Total	0.984	3.317	18.904	1.821	34.365
Rational quadratic	Train	0.986	2.896	14.6700	1.7019	29.4079
	Test	0.983	3.074	15.2871	1.7533	26.2746
	Total	0.985	2.941	14.824	1.715	28.625