Deep learning methods for 2D material electronic properties

This review explores the impact of deep learning (DL) techniques on understanding and predicting electronic structures in two-dimensional (2D) materials. We highlight unique computational challenges posed by 2D materials and discuss how DL approaches - such as physics-aware models, generative AI, and inverse design - have significantly improved predictions of critical electronic properties, including band structures, density of states, and quantum transport phenomena. Through selected case studies, we illustrate how DL methods accelerate discoveries in emergent quantum phenomena, topology, superconductivity, and autonomous materials exploration. Finally, we outline promising future directions, stressing the need for robust data standardization and advocating for integrated frameworks that combine theoretical modeling, DL methods, and experimental validations.

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Publication Details

Journal
Digital Discovery
Published
2025-12-09
DOI
https://doi.org/10.1039/d5dd00155b
Citations
1
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
0.52
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article

Deep learning methods for 2D material electronic properties

Xiangwen Wang, Yihao Wei, Anupam Bhattacharya, Artem Mishchenko et al.
1 citations
Digital Discovery
Machine Learning in Materials Science
0.52
article

Deep learning methods for 2D material electronic properties

Xiangwen Wang, Yihao Wei, Anupam Bhattacharya, Artem Mishchenko, Henry Kelbrick Pentz, Qian Yang
article en
1 citations

Abstract

This review explores the impact of deep learning (DL) techniques on understanding and predicting electronic structures in two-dimensional (2D) materials. We highlight unique computational challenges posed by 2D materials and discuss how DL approaches - such as physics-aware models, generative AI, and inverse design - have significantly improved predictions of critical electronic properties, including band structures, density of states, and quantum transport phenomena. Through selected case studies, we illustrate how DL methods accelerate discoveries in emergent quantum phenomena, topology, superconductivity, and autonomous materials exploration. Finally, we outline promising future directions, stressing the need for robust data standardization and advocating for integrated frameworks that combine theoretical modeling, DL methods, and experimental validations.

Digital DiscoveryVol. 5(1)
University of Manchester (GB)
Openalex Percentile: Top 30%
Machine Learning in Materials Science
0.52
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