Abstract: The present disclosure relates to the technical field of computational materials science, and in particular to a method and a system for rapidly predicting a gas adsorption property of a material based on artificial intelligence. The present disclosure innovatively adopts a simulation-experiment-integrated descriptor, namely gas adsorption isotherm, combined with an innovatively proposed query sampling strategy. The present disclosure can acquire the adsorption property of a material for one or more other gases only by inputting the adsorption data of the material for one gas acquired through an experiment or simulation. Therefore, the present disclosure reduces the research and development costs of adsorption materials and improves research and development efficiency.