In the paper Junction Tree Variational Autoencoder for Molecular Graph Generation, the authors propose a ML model that is based on the message passing neural network, variational auto-encoder, the tree decomposition or loopy belief propagation algorithm, to design a ML model that is able to generate molecules with high potency.
What is a molecule with high potency? How can we measure the potency of a molecule? How do we compare two molecules in terms of potency?