publications

An up-to-date list is available on Google Scholar

2026

  1. arXiv
    Materials Design Based on a Material-Motif Network and Heterogeneous Graphs
    Anoj Aryal, Weiyi Gong, Huta Banjade, and Qimin Yan
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2025

  1. npj Comput. Mater.
    Crystal Hypergraph Convolutional Networks
    Alexander J. Heilman, Weiyi Gong, and Qimin Yan
    arXiv HTML Code
  2. npj Comput. Mater.
    Bridging Deep Learning Force Fields and Electronic Structures with a Physics-Informed Approach
    Yubo Qi, Weiyi Gong, and Qimin Yan
    arXiv HTML Code

2024

  1. arXiv
    Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach
    Weiyi Gong, Tao Sun, Hexin Bai, Jeng-Yuan Tsai, Haibin Ling, and Qimin Yan
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  2. arXiv
    Symmetry-Guided Data-Driven Discovery of Native Quantum Defects in Two-Dimensional Materials
    Jeng-Yuan Tsai, Weiyi Gong, and Qimin Yan
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  3. PNAS
    Magnet-in-Ferroelectric Crystals Exhibiting Photomultiferroicity
    Zhongxuan Wang, Qian Wang, Weiyi Gong, Amy Chen, Abdullah Islam, Lina Quan, Taylor J. Woehl, Qimin Yan, and Shenqiang Ren
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  4. Appl. Mater. Today
    Lithiation Bridged Molecular Conducting Magnets
    Zhongxuan Wang, Yulong Huang, Weiyi Gong, Qimin Yan, and Shenqiang Ren
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2023

  1. Digit. Discov.
    Incorporation of Density Scaling Constraint in Density Functional Design via Contrastive Representation Learning
    arXiv HTML Code
  2. ACS Nano
    Valley-Polarized Interlayer Excitons in 2D Chalcogenide–Halide Perovskite–van Der Waals Heterostructures
    Simrjit Singh, Weiyi Gong, Christopher E. Stevens, Jin Hou, Aditya Singh, Huiqin Zhang, Surendra B. Anantharaman, Aditya D. Mohite, Joshua R. Hendrickson, Qimin Yan, and Deep Jariwala
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2022

  1. PNAS
    Lithiating Magneto-Ionics in a Rechargeable Battery
    Yong Hu, Weiyi Gong, Sichen Wei, Saurabh Khuje, Yulong Huang, Zheng Li, Yuguang C. Li, Fei Yao, Qimin Yan, and Shenqiang Ren
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  2. ACS Nano
    Dimensional Transformation of Molecular Magnetic Materials
    Yulong Huang, Weiyi Gong, Gengyi Zhang, Zheng Li, Haiqing Lin, Qimin Yan, and Shenqiang Ren
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2021

  1. Sci. Adv.
    Structure Motif–Centric Learning Framework for Inorganic Crystalline Systems
    Huta R. Banjade, Sandro Hauri, Shanshan Zhang, Francesco Ricci, Weiyi Gong, Geoffroy Hautier, Slobodan Vucetic, and Qimin Yan
    arXiv HTML Code
  2. Comput. Mater. Sci.
    Graph-Based Deep Learning Frameworks for Molecules and Solid-State Materials
    Weiyi Gong, and Qimin Yan
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2020

  1. Chin. Phys. Lett.
    Stable Intrinsic Long Range Antiferromagnetic Coupling in Dilutely V Doped Chalcopyrite*
    Weiyi Gong, Ching-Him Leung, Chuen-Keung Sin, Jingzhao Zhang, Xiaodong Zhang, Bin Xi, and Junyi Zhu
    arXiv HTML