Branch: master
Find file History
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Type Name Latest commit message Commit time
Failed to load latest commit information.
jtnn [Hotfix] fixing zero shaped tensor problems for PyTorch 1.0.0 in JTNN… Feb 1, 2019 [Tutorial] Update prerequisites of README (#380) Feb 12, 2019 [Model] Junction Tree VAE update (#157) Dec 2, 2018

Junction Tree VAE - example for training

This is a direct modification from


  • PyTorch 0.4.1+
  • RDKit
  • requests

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

To decode for new molecules, run

python3 -T

Currently, decoding involves encoding a training example, sampling from the posterior distribution, and decoding a molecule from that.