Accelerating the discovery and optimization of metal-organic framework materials via machine learning

Abstract

As a novel class of porous materials, metal-organic frameworks (MOFs) have attracted considerable attention due to their extensive applications in gas storage, separation, catalysis, and other fields. Traditional methods for the synthesis and optimization of MOFs are often hindered by time-consuming processes and high costs. With the rapid advancement of machine learning (ML) technology, innovative solutions have been provided to accelerate the design, screening, and performance prediction of MOFs. This paper systematically reviews the progress of ML applications in MOF research, covering multiple aspects from fundamental theories to practical implementations. It first introduces commonly used ML algorithms, including regression analysis, classification algorithms, clustering analysis, deep learning, and reinforcement learning, and discusses methods for data acquisition and preprocessing, as well as their impact on model performance. It also examines model evaluation metrics and strategies for enhancing model interpretability. Subsequently, the paper focuses on how ML can drive the progress of MOF research through material design, high-throughput screening, structure-property relationship analysis, and performance prediction. Finally, it systematically identifies the current challenges and future development directions, emphasizing the importance of interdisciplinary collaboration. The significant value of this review lies in integrating the latest ML technologies with advancements in MOF research, providing researchers with a comprehensive perspective to understand the role of ML in accelerating the development of new materials. Additionally, this paper is of great significance in promoting communication between academia and industry, guiding experimental scientists to more effectively utilize computational tools for MOF-related research, thereby accelerating the development of new materials, advancing green chemistry and technology, and meeting the growing demands for energy and environmental sustainability.