Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables

Mikito Fujinami, Junji Seino, Takumi Nukazawa, Shintaro Ishida, Takeaki Iwamoto, Hiromi Nakai

Research output: Contribution to journalArticle

1 Citation (Scopus)


We examined a virtual simulation scheme for reaction condition optimization using machine learning for a small number of experiments with nine reaction conditions, consisting of five continuous and four discrete variables. Simulations were performed for predicting product yields in a synthetic reaction of tetrasilabicyclo[1.1.0]but-1(3)-ene (SiBBE). The performances in terms of accuracy and efficiency in the simulations and the chemical implications of the results were discussed.

Original languageEnglish
Pages (from-to)961-964
Number of pages4
JournalChemistry Letters
Issue number8
Publication statusPublished - 2019 Jan 1



  • Data science
  • Machine learning
  • Reaction condition optimization

ASJC Scopus subject areas

  • Chemistry(all)

Cite this