All structures for pre-training were optimized using UFF with Lammps that can be implemented with multi-core processors, which facilitates calculations with a large number of structures. The number of MOF structures generated via reinforcement learning was much less than the number used for pre-training, and these were optimized using the Universal forcefield (UFF) as implemented in the Forcite Module of Materials Studio 2019 . The EQEq (extended charge equilibration) method was used to generate the partial charges of the framework atoms of the MOFs.