Machine Learning-Based Prediction of Metal-Organic Framework Materials: A Comparative Analysis of Multiple Models

Abstract

Metal-organic frameworks (MOFs) have emerged as promising materials for various applications due to their unique structural properties and versatile functionalities. This study presents a comprehensive investigation of machine learning approaches for predicting MOF material properties. We employed five different machine learning models: Random Forest, XGBoost, LightGBM, Support Vector Machine, and Neural Network, to analyze and predict MOF characteristics using a dataset from the Kaggle platform. The models were evaluated using multiple performance metrics, including RMSE, R^2, MAE, and cross-validation scores. Results demonstrated that the Random Forest model achieved superior performance with an R^2 value of 0.891 and RMSE of 0.152, significantly outperforming other models. LightGBM showed remarkable computational efficiency, completing training in 25.7 seconds while maintaining high accuracy. Our comparative analysis revealed that ensemble learning methods generally exhibited better performance than traditional single models in MOF property prediction. This research provides valuable insights into the application of machine learning in materials science and establishes a robust framework for future MOF material design and property prediction.