. 2023 Jun 12;63(12):3742–3750. doi: 10.1021/acs.jcim.3c00472

Table 2. Accuracy and Efficiency Summary for Models^a.

System	Speed-up (×)	Metric	Test
Ar		R²	0.9999995
	1586	μ_RE	0.000253
		σ_RE	4.292e-05
NO		R²	0.9999993
	4430	μ_RE	0.00015
		σ_RE	4.039e-05
H₂O		R²	0.9999996
	5192	μ_RE	8.297e-05
		σ_RE	2.558e-05

R² refers to the average scores in the test set. μ refers to the mean, and σ refers to the standard deviation. RE refers to relative errors between prediction and ground truth.

Table 2. Accuracy and Efficiency Summary for Modelsa.

Table 2. Accuracy and Efficiency Summary for Models^a.