Formation of machine learning models of high-refractive index organic materials through high-throughput quantum chemical calculations

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Other Title
  • ハイスループット量子化学計算によるデータ蓄積及び転移学習による高屈折有機材料予測モデル作成

Description

<p>We studied the machine learning models for high-refractive organic compounds, based on literature data. Although, the prediction data by the model were well toward common organic compounds, that of the high-refractive compounds were not accord with experimental data, due to the few literature data of high-refractive compounds. Therefore, we created data for 62 high-refractive compounds using high-throughput quantum chemical calculations and performed the transfer learning based on the literature data model. The obtained transfer learning model showed well results for selected high-refractive organic compounds.</p>

Journal

  • Journal of Computer Aided Chemistry

    Journal of Computer Aided Chemistry 24 (0), 1-6, 2024

    Division of Chemical Information and Computer Sciences The Chemical Society of Japan

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