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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

Figure 4.

Figure 4

(A) Absolute MAE and (B) relative MAE on test sets with different RMSD cutoffs. “None” means the performance is for total test set, “value” means the performance is for subset, which only includes conformations with RMSD less than “value”. Average and standard deviation of performances from five models trained with random split data have been shown. Performances of TL_eMol9_CM, MMFF94 are colored as black and blue, respectively.