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Machine learning accelerating the discovery of metal-organic frameworks

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Name		Name	Last commit message	Last commit date
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data		data
model		model
script		script
ML-MOF.png		ML-MOF.png
README.md		README.md

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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

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Machine learning accelerating the discovery of metal-organic frameworks

machine-learning chemical-engineering materials-science

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Python 100.0%