dmlc--dgl
Hongzhi (Steve), Chen
704bcaf6dd
Co-authored-by: Ubuntu <ubuntu@ip-172-31-28-63.ap-northeast-1.compute.internal>
Junction Tree VAE - example for training
This is a direct modification from https://github.com/wengong-jin/icml18-jtnn
Dependencies
- PyTorch 0.4.1+
- RDKit=2018.09.3.0
- requests
How to run
To run the model, use
python3 vaetrain_dgl.py
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.