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Human-in-the-loop assisted de novo molecular design.

Iiris SundinAlexey VoronovHaoping XiaoKostas PapadopoulosEsben Jannik BjerrumMarkus HeinonenAtanas PatronovSamuel KaskiOla Engkvist
Published in: J. Cheminformatics (2022)
Keyphrases
  • case study
  • optimal design
  • building blocks
  • design process
  • engineering design
  • human interaction
  • human factors
  • decision making
  • three dimensional
  • design decisions
  • design space
  • tandem mass spectra