fewshot_molecular_property

PAR-NeurIPS21: PaddlePaddle Codes

This is the PaddlePaddle implementation of "Property-Aware Relation Networks (PAR) for Few-Shot Molecular Property Prediction" published in NeurIPS 2021 as a Spotlight paper.

Please cite our paper if you find it helpful. Thanks.

@InProceedings{wang2021property,
  title={Property-Aware Relation Networks for Few-Shot Molecular Property Prediction},
  author={Wang, Yaqing and Abuduweili, Abulikemu and Yao, Quanming and Dou, Dejing},
  booktitle = {Advances in Neural Information Processing Systems},
  year={2021},
}

Environment

We used the following packages for core development. We tested on paddlepaddle 2.0.2.

- paddlepaddle 2.0.2
- pgl 2.1.5
- paddlehelix 1.0.1

Datasets

Tox21, SIDER, MUV and ToxCast are previously downloaded from SNAP. You can download the data here, unzip the file and put the resultant muv, sider, tox21, and toxcast in the data folder.

Experiments

To run the experiments, use the command (please check and tune the hyper-parameters in parser.py):

python main.py

If you want to quickly run PAR method on tox21 dataset, please use the command:

bash script_train.sh

Contact

We welcome advices and feedbacks for PAR. Please feel free to contact Yaqing Wang or Zhenqian Shen.