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

Name		Name	Last commit message	Last commit date
Latest commit History 23 Commits
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