s-choung / cer_ml

Theoretical Tuning of Local Coordination Environment of Metal-Nitrogen Doped Carbon Catalysts for Selective Chlorine-Evolution Reaction

This repository hosts the data and scripts for the manuscript by Seokhyun Choung‡, Heejae Yang‡, Jinuk Moon, Wongyu Park, Hyeokjoon June, Chaesung Lim, and Jeong Woo Han.

Data

The repository includes features for 72 models and input file ads_final_2.xlsx.txt for the ML model.

Scripts

Machine learning scripts are provided in Jupyter notebooks:

CERML_RFandXGBoost.ipynb: Random Forest and XGBoost models CERML_iGAM.ipynb: Interpretable Generalized Additive Model

Contact

For more information, please contact [email protected].