2024-SMTP

Requirements

PyTorch >= 2.0.0
torch-gemetric >= 1.3.2
rdkit
scikit-learn

Usage example

All Data for training Encoder

cd ./dataset/raw/dataset.csv

Encode data

cd ./loader.py

Masking data

cd ./util.py

Training STP-BERT

python ./training_stp_bert.py

Extract Features

python ./extract_feature.py