NIPS_GNN/readme.md

Properties Predicted:

• Glass Transition Temperature (Tg)

• Fractional free volume (FFV)

Model:

• Repository - https://github.com/masashitsubaki/molecularGNN_smiles

MAE of Properties:

• Tg - 39.861874

• FFV - 0.005695

Using Pre-Trained Models:

python inference.py

Training & Inference:

python prepare_datasets.py

python preprocess.py

python train.py

python inference.py

References:

• Molecular GNN Repository: https://github.com/masashitsubaki/molecularGNN_smiles