Generative models for molecular discovery: Recent advances and challenges

Abstract Development of new products often relies on the discovery of novel molecules. While conventional molecular design involves using human expertise to propose, synthesize, and test new molecules, this process can be cost and time intensive, limiting the number of molecules that can be reasonably tested. Generative modeling provides an alternative approach to molecular discovery by reformulating molecular design as an inverse design problem. Here, we review the recent advances in the state‐of‐the‐art of generative molecular design and discusses the considerations for integrating these models into real molecular discovery campaigns. We first review the model design choices required to develop and train a…

• DC
  Dow Chemical Company
• DA
  Defense Advanced Research Projects Agency

  Award: HR00111920025