Journal of Guangzhou University(Natural Science Edition). 2024, 23(6): 36-46.
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Metal organic frameworks ( MOFs) , with their diverse chemical structures, exhibit broad application potential in fields such as gas storage and separation, catalysis, and drug storage and de livery. With the rapid expansion of MOFs varieties and application domains, traditional experimental methods and molecular simulations can no longer sufficiently evaluate the performance of new MOFs in a short time. Given the vast number of MOFs and the enormous amount of data related to their structures and properties, integrating machine learning methods into the design and development of MOFs will undoubtedly bring significant benefits. By constructing machine learning models, the complex structure property relationships of MOFs can be effectively elucidated, accelerating the performance prediction and material design processes. In this review, we comprehensively summarize and analyze research on MOFs adsorption and separation utilizing machine learning methods. First, various MOFs databases, feature descriptors, algorithms, and evaluation metrics suitable for machine learning work flows are discussed. Next, the role of machine learning in facilitating high throughput computational screening and accelerating research on the adsorption and separation of gases such as CH4 , CO2 , and H2 in MOFs are explored. Finally, this paper discusses the opportunities and challenges faced by ma chine learning in supporting big databased computational simulations of MOFs gas adsorption, separation, and storage. Through this comprehensive review and analysis, researchers can better understand and apply machine learning and big data mining to accelerate the design and development of MOFs, providing new research directions and technical support for related fields.