[Houshalter]

Hey are there any datasets related to this stuff publicly available? It would be awesome to put this up on kaggle and let people compete to find the best model.

[momeara]

There are some, but more effort is needed.

http://deepchem.io/ is trying to set up standard data sets for chemoinformatics/machine learning.

ChEMBL and PubChem are the big public repositories though some care must be taken in curating data from these for machine learning.