Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials

Rajak, Pankaj; Wang, Beibei; Nomura, Ken-ichi; Luo, Ye; Nakano, Aiichiro; Kalia, Rajiv; Vashishta, Priya

doi:10.1038/s41524-021-00572-y

Title: Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials

Journal Article · 08 July 2021 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-021-00572-y · OSTI ID:1806585

; Wang, Beibei; Nomura, Ken-ichi; Luo, Ye;

; Kalia, Rajiv;

Abstract Mechanical behavior of 2D materials such as MoS ₂ can be tuned by the ancient art of kirigami. Experiments and atomistic simulations show that 2D materials can be stretched more than 50% by strategic insertion of cuts. However, designing kirigami structures with desired mechanical properties is highly sensitive to the pattern and location of kirigami cuts. We use reinforcement learning (RL) to generate a wide range of highly stretchable MoS ₂ kirigami structures. The RL agent is trained by a small fraction (1.45%) of molecular dynamics simulation data, randomly sampled from a search space of over 4 million candidates for MoS ₂ kirigami structures with 6 cuts. After training, the RL agent not only proposes 6-cut kirigami structures that have stretchability above 45%, but also gains mechanistic insight to propose highly stretchable (above 40%) kirigami structures consisting of 8 and 10 cuts from a search space of billion candidates as zero-shot predictions.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Aurora Early Science Program; National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1806585

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 7; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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