jtnn

Wengong Jin

Apr 4, 2019

1d29881 · Apr 4, 2019

This branch is 1 commit behind wengong-jin/icml18-jtnn:master.

Name	Name	Last commit message	Last commit date
parent directory ..
README.md	README.md	Update README.md	Aug 1, 2018
__init__.py	__init__.py	remove prop	Jun 29, 2018
chemutils.py	chemutils.py	fixed single atom molecule issue	Aug 1, 2018
datautils.py	datautils.py	init commit	Feb 24, 2018
jtmpn.py	jtmpn.py	init commit	Feb 24, 2018
jtnn_dec.py	jtnn_dec.py	small changes and uploading model	Feb 8, 2019
jtnn_enc.py	jtnn_enc.py	init commit	Feb 24, 2018
jtnn_vae.py	jtnn_vae.py	fixing issues	Apr 4, 2019
jtprop_vae.py	jtprop_vae.py	return zero tensor instead of tensor of size zero from stereo loss	Oct 16, 2018
mol_tree.py	mol_tree.py	Update mol_tree.py	Sep 19, 2018
mpn.py	mpn.py	remove prop	Jun 29, 2018
nnutils.py	nnutils.py	init commit	Feb 24, 2018

README.md

To perform tree decomposition over a set of molecules, run

python mol_tree.py < ../data/all.txt

This gives you the vocabulary of all cluster labels over the entire dataset.