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Estimation of material distributions and energy conditions for chemical reactions using machine learning

Research Project

Project/Area Number 25730154
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Soft computing
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

Shiro Masanori  国立研究開発法人産業技術総合研究所, 情報・人間工学領域, 研究グループ付 (90357244)

Project Period (FY) 2013-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Keywords化学反応 / シミュレーション / モンテカルロ法 / 無機分子 / 逆問題 / 機械学習 / 低分子 / 生命発生 / 分子シミュレーション
Outline of Final Research Achievements

Usually, quantum-mechanical calculations with heavy resources are necessary for the simulation of the chemical reactions even if for a small molecule. In this study, we expressed quantity of molecules and each of the energy of molecules with statistical distributions, and proposed a method by Monte Carlo simlation as the substitute for the quantum-mechanical based. We implemented our method partly used standard C++ language. Our method is not suitable for the reactions depends on the molecular structures in many of high polymers, but can get the most suitable result by the adjusted accuracy of the computer ability. We are now preparing to be able to use the program widely.

Report

(6 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (7 results)

All 2015 2014 2013

All Presentation (7 results)

  • [Presentation] センシティブ情報を回避する疑似データの作成器2015

    • Author(s)
      城 真範
    • Organizer
      電子通信情報学会SITE研究会
    • Place of Presentation
      福井
    • Year and Date
      2015-12-04
    • Related Report
      2015 Research-status Report
  • [Presentation] 化学反応シミュレーションの結果から最適反応温度を求めるための予備研究2014

    • Author(s)
      城 真範, 赤穗 昭太郎
    • Organizer
      第17回情報論的学習理論ワークショップ
    • Place of Presentation
      名古屋大学(名古屋)
    • Year and Date
      2014-11-18
    • Related Report
      2014 Research-status Report
  • [Presentation] 低分子における時間逆方向シミュレーションの可能性2014

    • Author(s)
      城 真範
    • Organizer
      「細胞を創る」研究会7.0
    • Place of Presentation
      東京大学(東京)
    • Year and Date
      2014-11-13
    • Related Report
      2014 Research-status Report
  • [Presentation] 有機化学反応シミュレーションの高度化について2013

    • Author(s)
      城 真範
    • Organizer
      細胞を創る研究会
    • Place of Presentation
      山形県鶴岡市
    • Related Report
      2013 Research-status Report
  • [Presentation] Proposal of a New Method in Chemical Simulation2013

    • Author(s)
      城 真範,牧野 貴樹,合原 一幸
    • Organizer
      International Symposium on Innovative Mathematical Modelling, 3rd.
    • Place of Presentation
      東京大学(駒場)
    • Related Report
      2013 Research-status Report
  • [Presentation] こういう分子シミュレーションって何がダメなんでしょうか?2013

    • Author(s)
      城 真範
    • Organizer
      生物物理若手の会
    • Place of Presentation
      静岡県
    • Related Report
      2013 Research-status Report
  • [Presentation] 機械学習手法による化学反応のシミュレーション2013

    • Author(s)
      城 真範
    • Organizer
      東京大学生命化学シンポジウム
    • Place of Presentation
      東京大学(本郷)
    • Related Report
      2013 Research-status Report

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Published: 2014-07-25   Modified: 2019-07-29  

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