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RESEARCH PAPER · ACS Applied Materials & Interfaces · 2023

Polymer-Unit Fingerprint (PUFp): An Accessible Expression of Polymer Organic Semiconductors for Machine Learning

Xinyue Zhang, Genwang Wei, Ye Sheng, Wenjun Bai, Jiong Yang, Wenqing Zhang, Caichao Ye

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Polymer-Unit Fingerprint (PUFp): An Accessible Expression of Polymer Organic Semiconductors for Machine LearningOriginalBeyond molecular structure: critically assessing machine learning for designing organic photovoltaic materials and devices28Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials29Tutorial: AI-assisted exploration and active design of polymers with high intrinsic thermal conductivity15Using interpretable machine learning techniques to analyze the thermal decomposition behavior of high-energy compounds for dataset partitioning0OFETs Electric Characteristics with Different Organic Materials for Low-Power Flexible Electronics Design0Machine Learning in Polymer Research167Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach6AI-driven materials design: paradigm shift from small data to big data1Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints28Functional Unit: A New Perspective on Materials Science Research Paradigms5Local atomic energy regularization with posterior information optimization in machine-learning interatomic potentials0Challenges and opportunities of vitrimers for aerospace applications: a roadmap for industrial adoption3Piezoelectric polymer nanocomposite: Fabricating methods for materials and devices4A high-throughput screening frame of polymer donor for efficient organic solar cell constructed by machine learning with encoded frequency molecular fingerprint2Periodicity-aware deep learning for polymers16OPECM: A comprehensive dataset for organic polymer energy conversion materials enabling data-driven interpretative analysis0Machine Learning-Assisted Efficient Discovery and Rational Design of Thermally Conductive Polymers2Supervised Machine Learning Implementation & Results0Development of Machine Learning in Organic Photovoltaic Cells †8Machine-learning for capacitive energy storage polymer dielectrics: opportunities and challenges9Privileged structure-based molecular fingerprints for organic electronic materials: towards intuitive machine learning interpretation1Organic Materials of Tomorrow: Horizons of Artificial Intelligence0Mitigating systematic bias in polymer Tg prediction via role-decoupled graph readout0Machine-Learning Prediction of Carrier Mobility and Polarity Type of Polymer Semiconductors: from High-Fidelity Data to Experimental Realization0

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24 direct citing papers saved.

  1. Beyond molecular structure: critically assessing machine learning for designing organic photovoltaic materials and devices

    Journal of Materials Chemistry A · 2024-01-01

    Martin T. Seifrid, Stanley Lo, Dylan G. Choi, Gary Tom, My Linh Le, Kunyu Li, Rahul Sankar, Hoai‐Thanh Vuong, Hiba Wakidi, Ahra Yi, Ziyue Zhu, Nora Schopp, Aaron Peng, Benjamin R. Luginbuhl, Thuc‐Quyen Nguyen, Alán Aspuru‐Guzik

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  2. Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials

    Journal of Chemical Theory and Computation · 2024-03-29

    Xinyue Zhang, Ye Sheng, Xiumin Liu, Jiong Yang, William A. Goddard, Caichao Ye, Wenqing Zhang

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  3. Tutorial: AI-assisted exploration and active design of polymers with high intrinsic thermal conductivity

    Journal of Applied Physics · 2024-05-06

    Xiang Yi Huang, Shenghong Ju

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  4. Using interpretable machine learning techniques to analyze the thermal decomposition behavior of high-energy compounds for dataset partitioning

    International Conference on Computing, Networks and Internet of Things (CNIOT) · 2024-05-24

    Chaoyi Huang, Chunming Yang, Yingjie He

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  5. OFETs Electric Characteristics with Different Organic Materials for Low-Power Flexible Electronics Design

    Journal of Circuits Systems and Computers · 2024-08-30

    Parminder Kaur, Balwant Raj, Shashi Bala, Balwinder Raj

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  6. Machine Learning in Polymer Research

    Advanced Materials · 2025-02-09

    Wei Chun Ge, Ramindu De Silva, Yanan Fan, Scott A. Sisson, Martina H. Stenzel

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  7. Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach

    Computational Materials Science · 2025-04-10

    Han Xu, Xuexian Yu, Jun Liu, Xiang Yang Gao

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  8. AI-driven materials design: paradigm shift from small data to big data

    Scientia Sinica Chimica · 2025-04-16

    Xinyu Chen, Zhilong Song, Shuaihua Lu, Yilei Wu, Minggang Ju, Qionghua Zhou, Jinlan Wang

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  9. Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints

    npj Computational Materials · 2025-04-23

    Xiumin Liu, Xinyue Zhang, Ye Sheng, Zihe Zhang, Pan Xiong, Xue‐Hai Ju, Junwu Zhu, Caichao Ye

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  10. Functional Unit: A New Perspective on Materials Science Research Paradigms

    Accounts of Materials Research · 2025-07-03

    Caichao Ye, Tao Feng, Weishu Liu, Wenqing Zhang

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  11. Local atomic energy regularization with posterior information optimization in machine-learning interatomic potentials

    Physical review. B./Physical review. B · 2025-07-29

    Yanxiao Hu, Ye Sheng, Jing Huang, Xiaoxin Xu, Yabei Wu, Caichao Ye, Jiong Yang, Wenqing Zhang

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  12. Challenges and opportunities of vitrimers for aerospace applications: a roadmap for industrial adoption

    Cleaner Materials · 2025-10-18

    Bernard Mahoney, Kingsley Yeboah Gyabaah, Patrick F. Mensah, Anthony Kwasi Martey, Guoqiang Li

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  13. Piezoelectric polymer nanocomposite: Fabricating methods for materials and devices

    Nano Trends · 2025-11-17

    Rita O. Okpuwhara, Bilainu Obozokhai Oboirien

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  14. A high-throughput screening frame of polymer donor for efficient organic solar cell constructed by machine learning with encoded frequency molecular fingerprint

    Dyes and Pigments · 2025-11-20

    Zhiyan Peng, Kuo Wang, Ziye Chen, Yu Ding, Yuxuan Wang, Dan Li, Jiahao Deng, Kang Zhang, Zhiming Feng, Jiaojiao Liang, Min Lei, Di Huang

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  15. Periodicity-aware deep learning for polymers

    Nature Computational Science · 2025-11-20

    Yuhui Wu, Cong Wang, Xintian Shen, Tianyi Zhang, Peng Zhang, Jian Ji

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  16. OPECM: A comprehensive dataset for organic polymer energy conversion materials enabling data-driven interpretative analysis

    Physical Review Materials · 2025-12-10

    Xiumin Liu, Xinyue Zhang, Yabei Wu, Xuehai Ju, Caichao Ye, Wenqing Zhang

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  17. Machine Learning-Assisted Efficient Discovery and Rational Design of Thermally Conductive Polymers

    ACS Applied Materials & Interfaces · 2025-12-22

    Xiang Yi Huang, Shaobo Song, Yongqiang Chen, Zongze Lv, Xingyi Huang, Shenghong Ju

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  18. Supervised Machine Learning Implementation & Results

    SpringerBriefs in bioengineering · 2026-01-01

    Krish W. Ramadurai, Abhirup Banerjee

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  19. Development of Machine Learning in Organic Photovoltaic Cells †

    Chinese Journal of Chemistry · 2026-02-05

    Junkai Zhang, Wenye Xu, Shiwei Yang, Yong Cui

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  20. Machine-learning for capacitive energy storage polymer dielectrics: opportunities and challenges

    Progress in Materials Science · 2026-02-12

    Minzheng Yang, Chaofan Wan, Runlin Liu, Junshang Zhang, Zhonghui Shen, Ce‐Wen Nan, Yang Shen

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  21. Privileged structure-based molecular fingerprints for organic electronic materials: towards intuitive machine learning interpretation

    Journal of Cheminformatics · 2026-02-27

    Tae Wook Yang, Seung Hyun Jo, Min Chul Suh

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  22. Organic Materials of Tomorrow: Horizons of Artificial Intelligence

    Advanced Materials · 2026-06-08

    Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko

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  23. Mitigating systematic bias in polymer Tg prediction via role-decoupled graph readout

    Computational Materials Science · 2026-09-06

    Wanyi Chen, Zhanjie Liu, Yixuan Huo, Jun Liu, Lina Zhao, Lihong Cui

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  24. Machine-Learning Prediction of Carrier Mobility and Polarity Type of Polymer Semiconductors: from High-Fidelity Data to Experimental Realization

    Journal of the American Chemical Society · 2026-09-18

    Yuan‐Kai Li, Si-Lu Li, Yi Liu, Haotian Wu, Tian-Yu Zhang, Jie‐Yu Wang, Ze‐Fan Yao, Jian Pei

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