Designing mechanically tough graphene oxide materials using deep reinforcement learning

Abstract

Graphene oxide (GO) is playing an increasing role in many technologies. However, it remains unanswered how to strategically distribute the functional groups to further enhance performance. We utilize deep reinforcement learning (RL) to design mechanically tough GOs. The design task is formulated as a sequential decision process, and policy-gradient RL models are employed to maximize the toughness of GO. Results show that our approach can stably generate functional group distributions with a toughness value over two standard deviations above the mean of random GOs. In addition, our RL approach reaches optimized functional group distributions within only 5000 rollouts, while the simplest design task has 2 × 1011 possibilities. Finally, we show that our approach is scalable in terms of the functional group density and the GO size. The present research showcases the impact of functional group distribution on GO properties, and illustrates the effectiveness and data efficiency of the deep RL approach.