MSc Artificial Intelligence Project - Summer 2018
2014 Tox21 data challenge to classify 10,000+ compounds as toxic for 12 bio-assays.
Model is not fully functional yet so details on how to implement it will be updated once the project is completed.
CNN architecture for node-level classification is based from:
@inproceedings{kipf2017semi,
title={Semi-Supervised Classification with Graph Convolutional Networks},
author={Kipf, Thomas N. and Welling, Max},
booktitle={International Conference on Learning Representations (ICLR)},
year={2017}
}
Feedforward NN used for the LIME software is based from: https://github.com/deepchem/deepchem