ChenLiu-1996 / protein_folding_gsae

protein_folding_gsae

All you have to do is the following to train GSAE with the 'LEGS' version of scattering implemented (only works on orkney):

0.5) create a directory called 'graphs'

1. run 'get_data.py' to get graph data for the GB3 protein (the specific protein can be changed in the file!)
2. run 'train_gsae.py'
3. run 'utils.py' with 'model.npy' in current directory to get embeddings, a list of times, and the list of scattering moments for a specific trained gsae model