# MGSSL

**Repository Path**: koalaaaaaaaaa/MGSSL

## Basic Information

- **Project Name**: MGSSL
- **Description**: 克隆自github——
- **Primary Language**: Unknown
- **License**: Apache-2.0
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2023-02-23
- **Last Updated**: 2023-02-23

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# Motif-based Graph Self-Supervised Learning for Molecular Property Prediction
Official Pytorch implementation of NeurIPS'21 paper "Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
(https://arxiv.org/abs/2110.00987). 
## Requirements
```
pytorch                   1.8.1             
torch-geometric           1.7.0
rdkit                     2020.09.1
tqdm                      4.31.1
tensorboardx              1.6
```
To install RDKit, please follow the instructions here http://www.rdkit.org/docs/Install.html

* `motif_based_pretrain/` contains codes for motif-based graph self-supervised pretraining.
* `finetune/` contains codes for finetuning on MoleculeNet benchmarks for evaluation.
## Training
You can pretrain the model by
```
cd motif_based_pretrain
python pretrain_motif.py
```

## Evaluation
You can evaluate the pretrained model by finetuning on downstream tasks
```
cd finetune
python finetune.py
```

## Cite

If you find this repo to be useful, please cite our paper. Thank you.

```
@article{zhang2021motif,
  title={Motif-based Graph Self-Supervised Learning for Molecular Property Prediction},
  author={Zhang, Zaixi and Liu, Qi and Wang, Hao and Lu, Chengqiang and Lee, Chee-Kong},
  journal={arXiv preprint arXiv:2110.00987},
  year={2021}
}
```