Machine Learning (ML) for the Discovery of Metal-Organic Frameworks (MOFs)

This repository contains the data and scripts involved in the publication:

Identification of Optimal Metal-Organic Frameworks by Machine Learning: Structure Decomposition, Feature Integration, and Predictive Modeling

Requirements

Library (Python 3.7)

• PyTorch & PyG: development of ML models
• scikit-learn: data processing
• RDKit: cheminformatics
• matplotlib & seaborn: visualization

Software

• RASPA: molecular simulation
• Zeo++: analysis of porous materials

Authors

• Zihao Wang
• Yageng Zhou
• Prof. Dr.-Ing. Teng Zhou
• Prof. Dr.-Ing. Kai Sundmacher