Papers

2026

  1. CJPS
    Processing-integrated Machine Learning Models for Predicting and Optimizing Mechanical Properties of Polyimides
    Weilong Hu, Haoke Qiu, Enzhe Jing, Wanchen Zhao, Haiyang Huo, and Zhao-Yan Sun
    Chinese Journal of Polymer Science 2026
    URL

2025

  1. SmartMat
    Machine learning approaches in polymer science: Progress and fundamental for a new paradigm
    Chunhui Xie, Haoke Qiu, Lu Liu, Yang You, Hongfei Li, Yunqi Li, Zhaoyan Sun, Jiaping Lin, and Lijia An
    SmartMat 2025
    URL
  2. J. Mater. Inform.
    Discovering polyimides and their composites with targeted mechanical properties through explainable machine learning
    Weilong Hu, Enzhe Jing, Haoke Qiu, and Zhao-Yan Sun
    Journal of Materials Informatics 2025
    URL
  3. Macromolecules
    Exploring SMILES and BigSMILES: Toward efficient and scalable polymer representations for machine learning
    Haoke Qiu, and Zhao-Yan Sun
    Macromolecules 2025
    URL
  4. ChemRxiv
    Introducing PolySea: An LLM-Based Polymer Smart Evolution Agent
    Haoke Qiu, Jichun Zhao, Enzhe Jing, Weilong Hu, Yurun Lv, Xuefeng Li, and Zhao-Yan Sun
    ChemRxiv 2025
    URL
  5. Macromolecules
    Machine Learning-Guided Design of Bio-Based Furan-Containing Polyimides with Tunable Dielectric Properties
    Hongli Yang, Deguang Liu, Ke Duan, Ying Wang, Haoke Qiu, Jianwei Zhang, Yao Fu, and Zhao-Yan Sun
    Macromolecules 2025
    URL
  6. Macromol. Rapid Commun.
    Multimodal Machine Learning with 3D-Weighted-Matrix Encoding for High-Throughput Design of High-Performance Polyurethanes
    Shushuai Zhou, Wanchen Zhao, Zilong Wan, Haoke Qiu, Xianbo Huang, and Zhao-Yan Sun
    Macromolecular Rapid Communications 2025
    URL
  7. ChemRxiv
    A Robust and Versatile Generative Model for Inverse Design of Polymers
    Haoke Qiu, Haozhe Huang, Hongli Yang, Alán Aspuru-Guzik, and Zhao-Yan Sun
    ChemRxiv 2025
    URL

2024

  1. Chem. Sci.
    PolyNC: a natural and chemical language model for the prediction of unified polymer properties
    Haoke Qiu, Lunyang Liu, Xuepeng Qiu, Xuemin Dai, Xiangling Ji, and Zhao-Yan Sun
    Chemical Science 2024
    URL PDF Code
  2. npj Comput. Mater.
    On-Demand Reverse Design of Polymers with PolyTAO
    Haoke Qiu, and Zhao-Yan Sun
    npj Computational Materials 2024
    URL PDF Code
  3. Macromolecules
    Heat-resistant polymer discovery by utilizing interpretable graph neural network with small data
    Haoke Qiu, Jingying Wang, Xuepeng Qiu, Xuemin Dai, and Zhao-Yan Sun
    Macromolecules 2024
    URL
  4. CJPS
    Data-driven exploration of polymer processing effects on the mechanical properties in carbon black-reinforced rubber composites
    Zilong Wan, Wanchen Zhao, Haoke Qiu, Shushuai Zhou, Siyuan Chen, Cuiliu Fu, Xueyang Feng, Lijia Pan, Ke Wang, Tiancheng He, Yuge Wang, and Zhao-Yan Sun
    Chinese Journal of Polymer Science 2024
    URL

2023

  1. J. Mater. Chem. C
    Design of polyimides with targeted glass transition temperature using a graph neural network
    Haoke Qiu, Xuepeng Qiu, Xuemin Dai, and Zhao-Yan Sun
    Journal of Materials Chemistry C 2023
    URL Code

2022

  1. Polymer
    Highly accurate prediction of viscosity of epoxy resin and diluent at various temperatures utilizing machine learning
    Haoke Qiu, Wanchen Zhao, Hanwen Pei, Junpeng Li, and Zhao-Yan Sun
    Polymer 2022
    URL

2020

  1. Prog. Org. Coat.
    Castor-oil-based waterborne acrylate/SiO2 hybrid coatings prepared via sol–gel and thiol-ene reactions
    Linlong Meng, Haoke Qiu, Di Wang, Bin Feng, Mingwei Di, Junyou Shi, and Shuangying Wei
    Progress in Organic Coatings 2020
    URL

2019

  1. Prog. Org. Coat.
    Study on waterborne acrylate coatings modified with biomass silicon
    Shiwei Guo, Di Wang, Junyou Shi, Xiu Li, Bin Feng, Linlong Meng, Zhaoyu Cai, Haoke Qiu, and Shuangying Wei
    Progress in Organic Coatings 2019
    URL