Title: Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation,
Abstract: Generating novel graph structures that optimize given objectives while
obeying some given underlying rules is fundamental for chemistry, biology and
social science research. This is especially important in the task of molecular
graph generation, whose goal is to discover novel molecules with desired
properties such as drug-likeness and synthetic accessibility, while obeying
physical laws such as chemical valency. However, designing models to find
molecules that optimize desired properties while incorporating highly complex
and non-differentiable rules remains to be a challenging task. Here we propose
Graph Convolutional Policy Network (GCPN), a general graph convolutional
network based model for goal-directed graph generation through reinforcement
learning. The model is trained to optimize domain-specific rewards and
adversarial loss through policy gradient, and acts in an environment that
incorporates domain-specific rules. Experimental results show that GCPN can
achieve 61% improvement on chemical property optimization over state-of-the-art
baselines while resembling known molecules, and achieve 184% improvement on the
constrained property optimization task.