2022 Fiscal Year Research-status Report
Building foundation of polymer informatics: ensemble of generators and virtual libraries of diverse functional polymers
| Project/Area Number |
21K14675
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| Research Institution | The Institute of Statistical Mathematics |
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Principal Investigator |
Wu Stephen 統計数理研究所, データ科学研究系, 准教授 (70804186)
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| Project Period (FY) |
2021-04-01 – 2024-03-31
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| Keywords | polymer informatics / generative models / open source software |
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| Outline of Annual Research Achievements |
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.
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| Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
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.
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| Strategy for Future Research Activity |
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.
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| Causes of Carryover |
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.
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