Machine Learning-Assisted Computational Screening of Metal-Organic Frameworks for Atmospheric Water Harvesting

Atmospheric water harvesting by strong adsorbents is a feasible method of solving the shortage of water resources, especially for arid regions. In this study, a machine learning (ML)-assisted high-throughput computational screening is employed to calculate the capture of H₂O from N₂ and O₂ for 6013 computation-ready, experimental metal-organic frameworks (CoRE-MOFs) and 137,953 hypothetical MOFs (hMOFs). Through the univariate analysis of MOF structure-performance relationships, Q_st is shown to be a key descriptor. Moreover, three ML algorithms (random forest, gradient boosted regression trees, and neighbor component analysis (NCA)) are applied to hunt for the complicated interrelation between six descriptors and performance. After the optimizing strategy of grid search and five-fold cross-validation is performed, three ML can effectively build the predictive model for CoRE-MOFs, and the accuracy R² of NCA can reach 0.97. In addition, based on the relative importance of the descriptors by ML, it can be quantitatively concluded that the Q_st is dominant in governing the capture of H₂O. Besides, the NCA model trained by 6013 CoRE-MOFs can predict the selectivity of hMOFs with a R² of 0.86, which is more universal than other models. Finally, 10 CoRE-MOFs and 10 hMOFs with high performance are identified. The computational screening and prediction of ML could provide guidance and inspiration for the development of materials for water harvesting in the atmosphere.