GP Calibration for Reduction Potentials

This repository includes:

• Training data for the GP model and library of redox molecules (./data)
• Jupyter notebook that contains: 1) The GP model training. 2) Scripts to generate the plots included in the figures in the article (./model)

Requirments to Run Jupyter Notebook

• Python==3.7.10
• GPMol (TensorFlow==1.15.0, GPflow==1.10)
• RDKit 2020.09.4
• Matplotlib==3.4.0, NumPy==1.20.1, Scipy==1.6.1, Seaborn==0.11.1, Pandas==1.2.2