Evomol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

HIGHLIGHTS

• who: Jules Leguy from the (UNIVERSITY) have published the Article: EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation, in the Journal: (JOURNAL)
• what: The aim of this work is to design molecular generator capable of exploring known as well as unfamiliar areas of the chemical space. The authors propose here new open source generation method using an evolutionary algorithm to sequentially build molecular graphs. The authors show that can generate sets of optimised molecules having high energy HOMO or low energy LUMO starting only from methane. The authors show that . . .
  

   

  

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