README.md

Junction Tree Variational Autoencoder for Molecular Graph Generation

• paper
• authors' code

Training

We trained VAE model in two phases:

1. We first train a model without KL regularization term. The model checkpoints will be saved as pre_model/model.iter-x, where x + 1 is the number of training epochs.
2. We then train the model with KL regularization by passing the path to a saved model checkpoint. The model checkpoints will be saved as vae_model/model.iter-x.

CUDA_VISIBLE_DEVICES=0 python pretrain.py
CUDA_VISIBLE_DEVICES=0 python vaetrain.py -m pre_model/model.iter-2

Note that the weight of the KL regularization term generally controls a trade off between reconstruction accuracy and generation diversity. To adjust the weight, specify -z (default: 0.001).

Testing

For molecule reconstruction,

CUDA_VISIBLE_DEVICES=0 python reconstruct.py -m Y

where Y is the path to a model checkpoint. If not specified, this will evaluate on a pre-trained model trained without KL regularization.