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2022 年度 実施状況報告書

Building foundation of polymer informatics: ensemble of generators and virtual libraries of diverse functional polymers

研究課題

研究課題/領域番号 21K14675
研究機関統計数理研究所

研究代表者

Wu Stephen  統計数理研究所, データ科学研究系, 准教授 (70804186)

研究期間 (年度) 2021-04-01 – 2024-03-31
キーワードpolymer informatics / generative models / open source software
研究実績の概要

In 2022, multiple types of polymer generators have been prepared under the all-in-one materials informatics platform, XenonPy. (1) language-model-based generators, NGrams, for 21 classes of polymers have been successfully trained; (2) reaction-based polymer candidate generator has been developed; (3) polymer generator based on rule-based virtual synthesis is going to be implemented. On top of the on-going expansion of the polymer generator library, application of our polymer informatics has been test on the design of new liquid crystalline polymers. Five new liquid crystalline polymers have been discovered. One of them further demonstrated a relatively high thermal conductivity, showing potential to be tested for industrial use. Our results are currently under preparation for publications. Seven presentations have been given around the world for this year's research achievement, and more will be given in the following year. Also, the development of our XenonPy platform has motivated new collaboration opportunities with the industrial companies. Last but not least, our work has been served as a foundation for another polymer informatics project, called RadonPy, which aims at producing the largest open calculation database for polymers.

現在までの達成度 (区分)
現在までの達成度 (区分)

2: おおむね順調に進展している

理由

As the world recovered from the COVID incident, collaborative work is almost fully recovered as we originally planned. I have also been able to join many conferences and give talks to promote our research outcomes, as well as making connections to other researchers in the same field. This creates a lot of new opportunities to further develop my research.

今後の研究の推進方策

The polymer generators have been successfully trained and being tested on new polymer discovery. The final step of this project is to implement the developed technology on our open materials informatics platform to allow researchers to easily access these useful tools. More demonstrative studies will be conducted to promote the new design strategy based on polymer informatics technology that we have developed.

次年度使用額が生じた理由

Although recovery from COVID has started in 2022, many conferences were still moved from physical to online meetings. As a results, expenditure only used up first fiscal year's budget, and this year's budget is still remained. Publication will also be happening mainly next year, which would be another important source of expenditure.

  • 研究成果

    (12件)

すべて 2023 2022

すべて 雑誌論文 (3件) (うち国際共著 3件、 オープンアクセス 1件、 査読あり 2件) 学会発表 (9件) (うち国際学会 6件)

  • [雑誌論文] Multi-objective optimization for assisting the design of fixed-type packed bed reactors for chemical heat storage2023

    • 著者名/発表者名
      Zamengo Massimiliano、Wu Stephen、Yoshida Ryo、Morikawa Junko
    • 雑誌名

      Applied Thermal Engineering

      巻: 218 ページ: 119327~119327

    • DOI

      10.1016/j.applthermaleng.2022.119327

    • 査読あり / 国際共著
  • [雑誌論文] Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks2022

    • 著者名/発表者名
      Qi Zhang, Chang Liu, Stephen Wu, Ryo Yoshida
    • 雑誌名

      arXiv

      巻: 0 ページ: 0

    • DOI

      10.48550/arXiv.2204.01847

    • オープンアクセス / 国際共著
  • [雑誌論文] Functional Output Regression for Machine Learning in Materials Science2022

    • 著者名/発表者名
      Iwayama Megumi、Wu Stephen、Liu Chang、Yoshida Ryo
    • 雑誌名

      Journal of Chemical Information and Modeling

      巻: 62 ページ: 4837~4851

    • DOI

      10.1021/acs.jcim.2c00626

    • 査読あり / 国際共著
  • [学会発表] Data-Driven Design of Liquid-Crystalline Polyimides by Interplay with Expert Knowledge2023

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      ISI-ISM-ISSAS Joint Conference 2023
    • 国際学会
  • [学会発表] XenonPy: an open source platform for data-driven materials design with small data2023

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      TMS 2023 152nd Annual Meeting & Exhibition
    • 国際学会
  • [学会発表] Challenges and opportunities in polymer informatics from a statistical perspective2022

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      CONFERENCE ON A FAIR DATA INFRASTRUCTURE FOR MATERIALS GENOMICS
    • 国際学会
  • [学会発表] Data-driven design and synthesis of new liquid crystal polyimides2022

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      ACS Fall Meeting
    • 国際学会
  • [学会発表] 専門知識と機械学習の融合に基づく液晶性ポリイミドの設計2022

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      統計関連学会連合大会
  • [学会発表] データ駆動型の液晶ポリイミド設計2022

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      第71回高分子討論会
  • [学会発表] Design of high thermal conductivity liquid-crystalline polyimides based on interplay of expert knowledge and machine learning2022

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      The 13th Asian Thermophysical Properties Conference
    • 国際学会
  • [学会発表] 高熱伝導性液晶性ポリイミドのデータ駆動型設計2022

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      第43回日本熱物性シンポジウム
  • [学会発表] Design of liquid-crystalline polyimides by integrating expert knowledge to a data-driven machine learning framework2022

    • 著者名/発表者名
      Stephen Wu
    • 学会等名
      The 17th Pacific Polymer Conference
    • 国際学会

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公開日: 2023-12-25  

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