An XGBoost Algorithm Based on Molecular Structure and Molecular Specificity Parameters for Predicting Gas Adsorption

In this paper, an improved Extreme Gradient Boosting (XGBoost) algorithm based on the Graph Isomorphic Network (GIN) for predicting the adsorption performance of metal-organic frameworks (MOFs) is developed. It is shown that the graph isomorphic layer of this algorithm can directly learn the feature representation of materials from the connection of atoms in MOFs. Then, XGBoost can be used to predict the adsorption performance of MOFs based on feature representation. In this sense, it is not only possible to achieve end-to-end prediction directly from the structure of MOFs to adsorption performance but also to ensure the accuracy of prediction. The comparison between Grand Canonical Monte Carlo (GCMC) simulation and prediction supports the performance and effectiveness of the proposed algorithm.