. 2020 Mar 9;5(10):5318–5325. doi: 10.1021/acsomega.9b04339

Table 2. Correlation Coefficient of Predicted and Computed (Using AM1 Method) Values of the First Hyperpolarizability (log₁₀ Scale) on Traning, Validation, and Test Set Corresponding to ML Methods and Descriptors/Fingerprint.

ML methods	descriptors/fingerprint	training	validation	test
random forest	1D and 2D	0.99	0.96	0.97
	Pubchem	0.95	0.92	0.92
	Klekota	0.98	0.96	0.95
neural network	1D and 2D	0.98	0.96	0.97
	Pubchem	0.95	0.93	0.93
	Klekota	0.98	0.97	0.97

Table 2. Correlation Coefficient of Predicted and Computed (Using AM1 Method) Values of the First Hyperpolarizability (log10 Scale) on Traning, Validation, and Test Set Corresponding to ML Methods and Descriptors/Fingerprint.