2021 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 2021, I have started preparing NGram-based generators for different types of polymers using data from PoLyInfo. All generators are trained using the latest version of the open source materials informatics software, XenonPy, developed by our group. Due to a change of the open access rules by NIMS, who owns the PoLyInfo database, our generators cannot be directly openly available to the public, as originally planned. Currently, I am adjusting the research plan in order to deliver the proposed foundational platform for polymer informatics. As a first trial, a pilot study of discovering new liquid-crystal (LC) polyimide has been started by collaborating with the Tokyo Institute of Technology polymer synthesizing group.
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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
While the training of the polymer generators has been executed as planned, the legal issue opening the generators for public use has become a problem. However, my ultimate goal is to deliver the foundation for polymer informatics, which could be achieved without directly sharing the generators.
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| Strategy for Future Research Activity |
I plan to redesign our open software, XenonPy, to allow users following a simple pipeline and obtaining customized virtual libraries' of different type of polymers. I plan to publish many use cases of the pipeline and hopefully these successful cases would push forward the open data movement in polymer informatics.
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| Causes of Carryover |
Due to COVID19, traveling is mostly prohibition in 2021. In-person collaboration and presentation is expected to be resumed in the next fiscal year, which will be
the main use of the fund extended to the next year. Also, upon success of newly synthesized polymers, journal papers will be published which may
require the use of the remaining funds.
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Research Products
(3 results)
