Database ). Given metal clusters in MOFs usually have constraints due to complex chemistry (such as oxidation states), it is difficult to represent them as continuous variables. We thus featurized the metal clusters and topologies (represented in RCSR using three-letter codes) with categorical variables. On the other hand, organic linkers can be represented with continuous vectors such as SMILES, which is a string representation of molecules ensuring the basic chemical rules. Instead of using SMILES, SELFIES was adopted because it has been shown to outperform SMILES within generative models such as VAE , GAN by generating more diverse and valid molecules. Additional details of the MOF structure representation are provided in the Methods section.