AttFPGNN-MAML

Meta learning with Attention based FP-GNN for few-shot molecular property prediction

fs_mol

1. calculate Fingerprints

   cd fs_mol/meta_mol_relation && python fp_mixed.py
   

2. train

   cd ADKF-IFT && bash ../fs_mol/run_train.sh
   

3. test

   cd ADKF-IFT && bash ../fs_mol/run_test.sh
   

MoleculeNet

1. calculate Fingerprints

   cd MoleculeNet/data && python fp_mixed.py
   

2. train

   cd ADKF-IFT/MoleculeNet && bash ../../MoleculeNet/run_train.sh
   

Model Checkpoint & precaculated fingerprints

You can download the precaculated fingerprints and model checkpoint from Google Drive. After downloading and extracting, you will obtain files related to fs_mol and MoleculeNet respectively.