Qule

Qule is a quantum enhanced AI driven drug design tool.

Dependencies

• python>=3.7
• pytorch>=0.4.1: https://pytorch.org
• rdkit: https://www.rdkit.org
• pennylane
• tensorflow==1.15
• frechetdist

Dataset

• run bash script data/gdb9_generater.sh to download gdb database and then run data/sparse_molecular_dataset.py to generate molecular graph dataset used to train the model.

Training

python main.py --mode=train

Prediction

To run the model against test dataset, make sure the model is fully trainned in the first place.

python main.py --mode=test

Structure

main.py parse the command line arguments and pass it to the Qgans_molGen.py which access generator and discriminator model from models.py which inturn access layers.py and utils.py evaluate the metrics.

Below are some generated molecules:

Webapp

Here are some snapshots of the WebApplication: