GitHub - ZR-licp/ML4IL: Study on the Adsorption Performance of Ionic Liquids Based on Molecular Dynamics and Interpretable Machine Learning

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Study on the Adsorption Performance of Ionic Liquids Based on Molecular Dynamics and Interpretable Machine Learning

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Name		Name	Last commit message	Last commit date
Adsorption energy dataset		Adsorption energy dataset
High-throughput adsorption energy calculation		High-throughput adsorption energy calculation
QSPR_equations		QSPR_equations
01Des_Mordred.py		01Des_Mordred.py
02Des_MD_gaff.py		02Des_MD_gaff.py
03merge_Des_data.py		03merge_Des_data.py
04Statistical_filtering.py		04Statistical_filtering.py
05RFE_Opt_descriptors.py		05RFE_Opt_descriptors.py
06SHAP_RF.py		06SHAP_RF.py
07RS_model.py		07RS_model.py
08RS_validation.py		08RS_validation.py
09ML_screen_descriptors.py		09ML_screen_descriptors.py

Study on the Adsorption Performance of Ionic Liquids Based on Molecular Dynamics and Interpretable Machine Learning

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