Metal–Organic Frameworks through the Lens of Artificial Intelligence: A Comprehensive Review

Metal–organic frameworks (MOFs) are a class of hybrid porous materials that have gained prominence as a noteworthy material with varied applications. Currently, MOFs are in extensive use, particularly in the realms of energy and catalysis. The synthesis of these materials poses considerable challenges, and their computational analysis is notably intricate due to their complex structure and versatile applications in the field of material science. Density functional theory (DFT) has helped researchers in understanding reactions and mechanisms, but it is costly and time-consuming and requires bigger systems to perform these calculations. Machine learning (ML) techniques were adopted in order to overcome these problems by implementing ML in material data sets for synthesis, structure, and property predictions of MOFs. These predictions are fast, efficient, and accurate and do not require heavy computing. In this review, we discuss ML models used in MOF and their incorporation with artificial intelligence (AI) in structure and property predictions. The advantage of AI in this field would accelerate research, particularly in synthesizing novel MOFs with multiple properties and applications oriented with minimum information.