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

HIGHLIGHTS

• who: Iiris Sundin from the Department of Computer Science, Aalto University, Espoo, Finland have published the Article: Human-in-the-loop assisted de novo molecular design, in the Journal: (JOURNAL)
• what: The authors propose a principled approach to use human-in-the-loop machine learning to help the chemist to adapt the MPO scoring function to better match their goal. The HITL approach introduced in this work provides a principled way for integrating human intuition into de novo molecular design. The authors compare different strategies to select molecules, and show their effect on the outcome . . .
  

   

  

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