Reorganization Energy Predictions with Graph Neural Networks Informed by Low-Cost Conformers

This repository includes:

• Curated QM9 dataset with their vertical IP, vertical EA, reorganization energy in ./data
• Code for training and evaluating the Modified ChIRo model in ./ChIRo
• Code for training and evaluating the SchNet implemented with SchNetPack in ./SchNet

Requirments to Run ChIRo and SchNet

• Python = 3.8.13
• Pytorch = 1.11.0
• PyG = 2.0.4
• RDKit = 2022.03.2
• scikit-learn = 1.1.1
• NumPy = 1.22.3
• Pandas = 1.4.3
• SciPy = 1.5.3
• SymPy = 1.10.1
• schnetpack = 1.0.0