“…1,2 Owing to their nature of large specic surface area, penetrating pore structures, abundant and atomically dispersed coordination unsaturated active sites (CUSs), exible tunability of the composition and structure, etc., these materials have been extensively studied in molecular storage/sieving, [3][4][5][6][7] catalysis, 8-10 sensors, [11][12][13] batteries, 14,15 and phase transitions. [16][17][18] During the past six years, over 100 000 MOFs have been collected in the Cambridge Structural Database (CSD) 19,20 and the number keeps on increasing dramatically. This, however, makes it challenging for conventional trial-and-error experiments to identify promising MOFs for high-performance functional applications.…”