torphix/deep_pharma

About

A small project that implements residual gated graph convolutional networks https://arxiv.org/pdf/1711.07553v2.pdf in pytorch and predicts ADMET properties of molecules Comes with a UI built in gradio

Uses a multi-headed network approach as using a singular backbone allows for feature sharing and possibly better results.

Commands

python main.py train python main.py evaulate

UI

python ui.py

References

TDC Dataset: https://github.com/mims-harvard/TDC
@article{Huang2021tdc,
  title={Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development},
  author={Huang, Kexin and Fu, Tianfan and Gao, Wenhao and Zhao, Yue and Roohani, Yusuf and Leskovec, Jure and Coley, 
          Connor W and Xiao, Cao and Sun, Jimeng and Zitnik, Marinka},
  journal={Proceedings of Neural Information Processing Systems, NeurIPS Datasets and Benchmarks},
  year={2021}
}

Implicit valence = atom valence - valence from bond connections