How to use the trained models?

[xuzhang5788]

After training, how to use those trained models? How to predict the properties of chemicals? Any examples? Thanks a lot.

[mmjb]

We don't have an explicit test mode at the moment in this example code release. You could one by using the existing code to load stored models (from the --restore option) and by modifying make_model in chem_tensorflow.py to expose the computed values as a graph op accessible from the outside (i.e., by writing it to self.ops).

[51alg]

For chem_tensorflow_dense.py we have a short example of what code for a test mode would look like after loading a stored model with --restore.

[xuzhang5788]

@51alg Thank you for your response. However, it is not very clear for me. Using --restore is for continuing training. Did you modify your "short example" which has a link in your reply? Is it the same file as chem_tensorflow_dense.py ? Thanks a lot

[51alg]

I've added a command line argument --evaluate to chem_tensorflow_dense.py to make this easier.

Example usage:

$ python chem_tensorflow_dense.py (produces ./[hash]_model_best.pickle) $ python chem_tensorflow_dense.py --restore ./[hash]_model_best.pickle --evaluate

[xuzhang5788]

Thank you @51alg