dmlc--dgl
VoVAllen
3192beb42d
* jtnn model zoo * poke ci * fix line sep * fix * Fix import order * fix render * fix render * revert * fix * Resolve conflict * dix * remove create_var * refactor * fix * refactor * readme * format * fix lint * fix lint * pylint * lint * fix lint * fix lint * add hint * fix * Remove vocab * Add explanation for warning * add directory * Load model to cpu by default * Update
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
- 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.