▎ 摘　　要

Two-dimensional nanomaterials, such as graphene, have been extensively studied because of their outstanding physical properties. Structure and topology of nanopores on such materials can be important for their performances in real-world engineering applications, like water desalination. However, discovering the most efficient nanopores often involves a very large number of experiments or simulations that are expensive and time-consuming. In this work, we propose a data-driven artificial intelligence (AI) framework for discovering the most efficient graphene nanopore for water desalination. Via a combination of deep reinforcement learning (DRL) and convolutional neural network (CNN), we are able to rapidly create and screen thousands of graphene nanopores and select the most energy-efficient ones. Molecular dynamics (MD) simulations on promising Al-created graphene nanopores show that they have higher water flux while maintaining rival ion rejection rate compared to the normal circular nanopores. Irregular shape with rough edges geometry of Al-created pores is found to be the key factor for their high water desalination performance. Ultimately, this study shows that Al can be a powerful tool for nanomaterial design and screening.