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

https://mdr.nims.go.jp/datasets/d7bad200-f7b0-4d30-a386-00005a9acb31

## File

- [Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring.pdf](https://mdr.nims.go.jp/filesets/ac44028e-3cec-4cd6-b6d4-f7e36166b094/download) ([Detail](https://mdr.nims.go.jp/filesets/ac44028e-3cec-4cd6-b6d4-f7e36166b094.md))

## Id

d7bad200-f7b0-4d30-a386-00005a9acb31

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-02-14T01:27:05.348576Z

## Updated at

2024-01-05T13:13:36.747041Z

## Published at

2023-02-15T01:23:59.418227Z

## Doi



## First published url

https://doi.org/10.1080/14686996.2022.2075240

## Date published

2022-12-31

## Recorded date published

2022-12-31

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Understanding the evolution of a de novo molecule generator via characteristic
    functional group monitoring
  title_type: original
  lang: en

## Description

- description: AIを用いた機能性有機化合物の開発。
  description_type: abstract
  lang: eng

## Creator

- name: Takehiro Fujita
  role: author
  orcid: https://orcid.org/0000-0001-9071-7133
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Kei Terayama
  role: author
- name: Masato Sumita
  role: author
- name: Ryo Tamura
  role: author
  orcid: https://orcid.org/0000-0002-0349-358X
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Yasuyuki Nakamura
  role: author
  orcid: https://orcid.org/0000-0003-0078-6413
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Masanobu Naito
  role: author
  orcid: https://orcid.org/0000-0001-7198-819X
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Koji Tsuda
  role: author

## Contact agent



## Publisher



## Managing organization



## Keyword

- subject: characteristic functional group monitoring
  schema: not_defined
- subject: chromophore
  schema: not_defined
- subject: De novo molecule generation
  schema: not_defined
- subject: deep learning
  schema: not_defined

## Rights



## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
  issn: '14686996'
  volume: '23'
  issue: '1'
  start_page: 352
  end_page: 360

## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: ac44028e-3cec-4cd6-b6d4-f7e36166b094
  filename: Understanding the evolution of a de novo molecule generator via characteristic
    functional group monitoring.pdf
  content_type: application/pdf
  size: 7087410
  md5: a65c2287b0a179bf2930fdb04d4bc41f

## Thumbnail

fileset_id: ac44028e-3cec-4cd6-b6d4-f7e36166b094
filename: Understanding the evolution of a de novo molecule generator via characteristic
  functional group monitoring.pdf