Machine learning topological defects of confined liquid crystals in two dimensions.

Supervised machine learning can be used to classify images with spatially correlated physical features. We demonstrate the concept by using the coordinate files generated from an off-lattice computer simulation of rodlike molecules confined in a square box as an example. Because of the geometric frustrations at high number density, the nematic director field develops an inhomogeneous pattern containing various topological defects as the main physical feature.

Recognition of polymer configurations by unsupervised learning.

Unsupervised learning as an important branch of machine learning is commonly adopted to discover patterns, with the purpose of conducting data clustering without being labeled in advance. In this study, we elucidate the striking ability of unsupervised learning techniques in exploring the phase transitions of polymer configurations. In order to extract the low-dimensional representation of polymer configurations, principal component analysis and diffusion map are applied to distinguish the coiled state and collapsed states and further detect the delicate distinction among collapsed states, respectively.

Identifying polymer states by machine learning.

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 gaslike coil, liquidlike 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.