MoAMa
A PyTorch implementation of "[Motif-aware Attribute Masking for Molecular Graph Pre-training]".
Dependencies
- pandas==1.5.2
- python==3.10.4
- rdkit==2022.9.3
- torch==1.13.1
- torch-cluster==1.6.0
- torch-geometric==2.2.0
- torch-scatter==2.1.0
- torch-sparse==0.6.16
To install all dependencies:
pip install -r requirements.txt
Usage
To pre-train:
python pretrain.py
To fine-tune and evaluate:
python finetune.py --dataset <dataset_name>