free-energy-gnn

Requirements

You may need to install following packages for the network to train:

I should provide the requirements.txt file soon (or the Docker, even better)

Name		Name	Last commit message	Last commit date
Latest commit History 40 Commits
helpers		helpers
.gitignore		.gitignore
GraphNet.py		GraphNet.py
GraphPoolingNets.py		GraphPoolingNets.py
LICENSE		LICENSE
LinearNet.py		LinearNet.py
README.md		README.md
bothrepresentation.py		bothrepresentation.py
central_atoms_debruijn.py		central_atoms_debruijn.py
debruijn.py		debruijn.py
drawing.py		drawing.py
multigraph.py		multigraph.py
optuna_graph.py		optuna_graph.py
optuna_graph_lessconfig.py		optuna_graph_lessconfig.py
phi-psi-only.py		phi-psi-only.py
simplified_linear.py		simplified_linear.py