Article Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring

Takehiro Fujita ORCID (National Institute for Materials ScienceROR) ; Kei Terayama ; Masato Sumita ; Ryo Tamura SAMURAI ORCID (National Institute for Materials ScienceROR) ; Yasuyuki Nakamura SAMURAI ORCID (National Institute for Materials ScienceROR) ; Masanobu Naito SAMURAI ORCID (National Institute for Materials ScienceROR) ; Koji Tsuda

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Takehiro Fujita, Kei Terayama, Masato Sumita, Ryo Tamura, Yasuyuki Nakamura, Masanobu Naito, Koji Tsuda. Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring. SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS. 2022, 23 (1), 352-360. https://doi.org/10.1080/14686996.2022.2075240
SAMURAI

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(abstract)

AIを用いた機能性有機化合物の開発。

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Keyword: characteristic functional group monitoring, chromophore, De novo molecule generation, deep learning

Date published: 2022-12-31

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  • SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS (ISSN: 14686996) vol. 23 issue. 1 p. 352-360

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Manuscript type: Publisher's version (Version of record)

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First published URL: https://doi.org/10.1080/14686996.2022.2075240

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Updated at: 2024-01-05 22:13:36 +0900

Published on MDR: 2023-02-15 10:23:59 +0900

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