The data-intensive scientific revolution occurring where two-dimensional materials meet machine learning

Hang Yin, Zhehao Sun, Zhuo Wang, Dawei Tang, Cheng Heng Pang, Xuefeng Yu, Amanda S. Barnard, Haitao Zhao, Zongyou Yin

Research output: Journal PublicationReview articlepeer-review

36 Citations (Scopus)


Machine learning (ML) has experienced rapid development in recent years and been widely applied to assist studies in various research areas. Two-dimensional (2D) materials, due to their unique chemical and physical properties, have been receiving increasing attention since the isolation of graphene. The combination of ML and 2D materials science has significantly accelerated the development of new functional 2D materials, and a timely review may inspire further ML-assisted 2D materials development. In this review, we provide a horizontal and vertical summary of the recent advances at the intersection of the fields of ML and 2D materials, discussing ML-assisted 2D materials preparation (design, discovery, and synthesis of 2D materials), atomistic structure analysis (structure identification and formation mechanism), and properties prediction (electronic properties, thermodynamic properties, mechanical properties, and other properties) and revealing their connections. Finally, we highlight current research challenges and provide insight into future research opportunities.

Original languageEnglish
Article number100482
JournalCell Reports Physical Science
Issue number7
Publication statusPublished - 21 Jul 2021


  • 2D materials
  • machine learning
  • materials preparation
  • property exploration
  • structure analysis

ASJC Scopus subject areas

  • General Chemistry
  • General Engineering
  • General Energy
  • General Materials Science
  • General Physics and Astronomy


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