{"id":17277551,"url":"https://github.com/tata1661/par-neurips21","last_synced_at":"2025-08-15T20:48:52.746Z","repository":{"id":40610015,"uuid":"411534662","full_name":"tata1661/PAR-NeurIPS21","owner":"tata1661","description":"Codes for \"Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)\". 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Thanks. \n```\n@InProceedings{wang2021property,\n  title={Property-Aware Relation Networks for Few-Shot Molecular Property Prediction},\n  author={Wang, Yaqing and Abuduweili, Abulikemu and Yao, Quanming and Dou, Dejing},\n  booktitle = {Advances in Neural Information Processing Systems},\n  year={2021},\n}\n```\n\n## Environment  \nWe used the following Python packages for core development. We tested on `Python 3.7`.\n```\n- pytorch 1.7.0\n- torch-geometric 1.7.0\n```\n\n## Datasets \nTox21, SIDER, MUV and ToxCast are previously downloaded from [SNAP](http://snap.stanford.edu/gnn-pretrain/data/chem_dataset.zip). You can download the data [here](https://drive.google.com/file/d/1K3c4iCFHEKUuDVSGBtBYr8EOegvIJulO/view?usp=sharing), unzip the file and put the resultant ``muv, sider, tox21, and toxcast\" in the data folder. \n\n## Experiments\nTo run the experiments, use the command (please check and tune the hyper-parameters in [parser.py](parser.py):\n```\npython main.py\n```\n\nIf you want to quickly run PAR method on tox21 dataset, please use the command:\n```\nbash script_train.sh\n```","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftata1661%2Fpar-neurips21","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftata1661%2Fpar-neurips21","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftata1661%2Fpar-neurips21/lists"}