Identifying polymer states by machine learning

Abstract

The ability of a feed-forward neural network to learn and classify different states of polymer configurations is systematically explored. Performing numerical experiments, we find that a simple network model can, after adequate training, recognize multiple structures, including gas-like coil, liquid-like globular, and crystalline anti-Mackay and Mackay structures. The network can be trained to identify the transition points between various states, which compare well with those identified by independent specific-heat calculations. Our study demonstrates that neural network provides an unconventional tool to study the phase transitions in polymeric systems.