Template Design for Complex Block Copolymer Patterns Using a Machine Learning Method

This study represents the first attempt to address the inverse design problem of the guiding template for directed self-assembly (DSA) patterns using solely machine learning methods. By formulating the problem as a multi-label classification task, the study shows that it is possible to predict templates without requiring any forward simulations. A series of neural network (NN) models, ranging from the basic two-layer convolutional neural network (CNN) to the large NN models (32-layer CNN with 8 residual blocks), have been trained using simulated pattern samples generated by thousands of self-consistent field theory (SCFT) calculations; a number of augmentation techniques, especially suitable for predicting morphologies, have been also proposed to enhance the performance of the NN model. The exact match accuracy of the model in predicting the template of simulated patterns was significantly improved from 59.8% for the baseline model to 97.1% for the best model of this study. The best model also demonstrates an excellent generalization ability in predicting the template for human-designed DSA patterns, while the simplest baseline model is ineffective in this task.