量子化学計算情報を記述子とした機械学習に基づく反応予測手法の開発  [in Japanese] Development of Reaction Prediction Scheme Based on Machine Learning with Quantum Chemical Descriptors  [in Japanese]

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Author(s)

    • 藤波 美起登 FUJINAMI Mikito
    • 早稲田大学先進理工学部化学・生命化学科, 〒169-8555 東京都新宿区大久保3-4-1 Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN
    • 清野 淳司 SEINO Junji
    • 早稲田大学理工学研究所, 〒169-8555 東京都新宿区大久保3-4-1 Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN
    • 中井 浩巳 NAKAI Hiromi
    • 早稲田大学先進理工学部化学・生命化学科, 〒169-8555 東京都新宿区大久保3-4-1|早稲田大学理工学研究所, 〒169-8555 東京都新宿区大久保3-4-1|科学技術振興機構(JST)戦略的創造推進事業(CREST), 〒332-0012 埼玉県川口市本町4-1-8|京都大学触媒・電池元素戦略ユニット(ESICB), 〒615-8520 京都府京都市西京区京都大学桂 Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN|Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN|CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, JAPAN|ESICB Kyoto University, Kyotodaigaku-Katsura, Nishigyo-ku, Kyoto, Kyoto 615-8520, JAPAN

Abstract

<p>We have developed a novel reaction prediction system, which uses machine learning with quantum chemical descriptors. Numerical assessments of the system were performed on basic polar and radical organic chemical reactions. The accuracy of the present system was close to that of a previous system having machine learning with topological information, which is termed ReactionPredictor.</p>

<p>We have developed a novel reaction prediction system, which uses machine learning with quantum chemical descriptors. Numerical assessments of the system were performed on basic polar and radical organic chemical reactions. The accuracy of the present system was close to that of a previous system having machine learning with topological information, which is termed ReactionPredictor.</p>

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 15(3), 63-65, 2016

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130005249580
  • Text Lang
    JPN
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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