Prof. Berend Smit and Prof. Susana Garcia gave a talk at Lawrence Berkeley National Laboratory on September 13, 2023. Metal-organic frameworks (MOFs) are the ideal playground for data science in Chemistry and Chemical Engineering. MOFs are crystalline materials consisting of a metal node and an organic linker. By combining different metal nodes and organic linkers, chemists can synthesize infinite materials for applications ranging from gas separation, gas storage, sensing, catalysis, etc. The holy grain of MOF synthesis is to design an optimal MOF for a given application. There are some fundamental reasons why we are still far from this goal. Chemical design space is infinite, and all possible MOFs are impossible to screen, experimentally or computationally. In addition, we need