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. Author manuscript; available in PMC: 2020 Jul 9.

Published in final edited form as: J Chem Theory Comput. 2019 Jun 12;15(7):4113–4121. doi: 10.1021/acs.jctc.9b00001

Table 4.

Performance on eMol9_C_M dataset^a

		MMFF94	TL_QM9_M	TL_eMol9_C_M
Error_A^b	MAE	None	18.30 ± 0.08	0.51 ± 0.03
Error_A^b	RMSE	None	18.66 ± 0.10	1.27 ± 0.28
Error_R^b	MAE	1.60 ± 0.18	1.04 ± 0.18	0.55 ± 0.02
Error_R^b	RMSE	2.70 ± 0.32	1.35 ± 0.18	0.72 ± 0.04
Success Rate		0.59 ± 0.01	0.62 ± 0.00	0.72 ± 0.01

^a

Best performances are in bold.

^b

Unit is kcal/mol.