Junction Tree VAE - example for training
This is a direct modification from https://github.com/wengong-jin/icml18-jtnn
- PyTorch 0.4.1+
How to run
To run the model, use
The script will automatically download the data, which is the same as the one in the original repository.
To disable CUDA, run with
NOCUDA variable set:
NOCUDA=1 python3 vaetrain_dgl.py
To decode for new molecules, run
python3 vaetrain_dgl.py -T
Currently, decoding involves encoding a training example, sampling from the posterior distribution, and decoding a molecule from that.