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 Discovering  chemicals with desired attributes is a long and painstaking process.  Curated datasets containing reliable quantum-mechanical properties for  millions of molecules are becoming increasingly available. The  development of novel machine learning tools to obtain chemical knowledge  from these datasets has the potential to revolutionize the process of  chemical discovery. Here, I comment on recent breakthroughs in this  emerging field and discuss the challenges for the years to come.
Discovering  chemicals with desired attributes is a long and painstaking process.  Curated datasets containing reliable quantum-mechanical properties for  millions of molecules are becoming increasingly available. The  development of novel machine learning tools to obtain chemical knowledge  from these datasets has the potential to revolutionize the process of  chemical discovery. Here, I comment on recent breakthroughs in this  emerging field and discuss the challenges for the years to come.


