LOMolGAN

Modification of original MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)

Dependencies

• python>=3.7
• tensorflow>=1.7.0: https://tensorflow.org
• rdkit: https://www.rdkit.org
• numpy
• scikit-learn

Usage

• Modify hyperparameters in the main function of example.py
• To train:
  • Set skip_training to False
• To test:
  • Keep hyperparameters unchanged
  • Set skip_training to True
  • Set test_epoch to the epoch used for inference

Then, type

python example.py

to run.

Check results

Figures of generated molecules are saved as a png file in a folder whose name begins with qm9_5k..., which is records the experiment setting.