In order to reduce the computational expense in dataset preparation, SchNET model combining a bond-step representation is introduced in this study (annotated as Schnet-bs models), where the interatomic distances of all molecules in QM9 dataset are replaced by the bond counting rule. The interatomic bond-step matrixes can be directly generated from SMILES files without predetermined three-dimensional molecular coordinates by classical or quantum mechanics simulations. A schematic presentation of bond-step representation is demonstrated by the example of C 6 H 6 in Figure . The Schnet-bs models appear to provide better predictivity than all X_LasY_RF models, reaching the accuracy close to 0.1 eV levels, however, generating about two-times larger MAEs in respect to the original SchNET model. The schematic representations for systematically comparing X_Las05_LR, X_Las05_RF, Schent-3d, and Schnet-bs models are summarized in Figure .