GitHub - maryamnhd/FG-Pair-Distance-Descriptor: Machine Learning Descriptor for Porous Molecular Frameworks Isomerization. Porous materials are often functionalised to enhance their properties. We developed a machine learning descriptor based on the functional group pair distance distribution to predict the optimal functionalisation arrangement.

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Machine_learning_code.py		Machine_learning_code.py
Octahedral_Cage_Dataset.xlsx		Octahedral_Cage_Dataset.xlsx
Octahedral_Cage_Dataset.zip		Octahedral_Cage_Dataset.zip

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Machine Learning Descriptor for Porous Molecular Frameworks Isomerization. Porous materials are often functionalised to enhance their properties. We developed a machine learning descriptor based on the functional group pair distance distribution to predict the optimal functionalisation arrangement.