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Quan (Andy) Gan 68a978d4de [Model] Fixes JTNN for 0.5 (#1879 )

* jtnn and fixes

* make metagraph a method

* fix test

* fix

2020-07-30 13:36:08 +08:00

Junction Tree VAE - example for training

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.