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

First published at

• https://doi.org/10.1080/14686996.2022.2075240

Creator

• Name

  Takehiro Fujita

  ORCID

  https://orcid.org/0000-0001-9071-7133

  Organization

  National Institute for Materials Science

  Role

  author

  Name

  Kei Terayama

  Role

  author

  Name

  Masato Sumita

  Role

  author

  Name

  Ryo Tamura

  ORCID

  https://orcid.org/0000-0002-0349-358X

  Organization

  National Institute for Materials Science

  Role

  author

  Name

  Yasuyuki Nakamura

  ORCID

  https://orcid.org/0000-0003-0078-6413

  Organization

  National Institute for Materials Science

  Role

  author

  Name

  Masanobu Naito

  ORCID

  https://orcid.org/0000-0001-7198-819X

  Organization

  National Institute for Materials Science

  Role

  author

  Name

  Koji Tsuda

  Role

  author

Keyword

• De novo molecule generation
• characteristic functional group monitoring
• chromophore
• deep learning

Resource type

• Article

Publisher

• National Institute for Materials Science

Date published

• 31/12/2022

Rights statement

• Creative Commons Attribution 4.0 International ( CC-BY-4.0 )

Manuscript type

• Version of record (Published version)

Language

• English

Last modified

• 20/03/2024

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