1 Motivation 1.1 For what purpose was the dataset created?

DFT dataset is derived from the MOSES dataset using numerical methods implemented in RDKit and Psi4 software. The MOSES dataset is based on the ZINC Clean Leads dataset. The filtration of ZINC Clean Leads that results in the MOSES dataset is described in [Polykovskiy et al., 2020]. Additional filtraition of MOSES dataset is described in Section 3 of the main paper.