Gaming self-consistent field theory: Generative block polymer phase discovery

Abstract

Block polymers are an attractive platform for uncovering the factors that give rise to self-assembly in soft matter owing to their relatively simple thermodynamic description, as captured in self-consistent field theory (SCFT). SCFT historically has found great success explaining experimental data, allowing one to construct phase diagrams from a set of candidate phases, and there is now strong interest in deploying SCFT as a screening tool to guide experimental design. However, using SCFT for phase discovery leads to a conundrum: How does one discover a new morphology if the set of candidate phases needs to be specified in advance? This long-standing challenge was surmounted by training a deep convolutional generative adversarial network (GAN) with trajectories from converged SCFT solutions, and then deploying the GAN to generate input fields for subsequent SCFT calculations. The power of this approach is demonstrated for network phase formation in neat diblock copolymer melts via SCFT. A training set of only five networks produced 349 candidate phases spanning known and previously unexplored morphologies, including a chiral network. This computational pipeline, constructed here entirely from open-source codes, should find widespread application in block polymer phase discovery and other forms of soft matter.