Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning

26 Apr 2020Sai Krishna GottipatiBoris SattarovSufeng NiuYashaswi PathakHaoran WeiShengchao LiuKaram M. J. ThomasSimon BlackburnConnor W. ColeyJian TangSarath ChandarYoshua Bengio

Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative models. However, current generative approaches exhibit a significant challenge as they do not ensure that the proposed molecular structures can be feasibly synthesized nor do they provide the synthesis routes of the proposed small molecules, thereby seriously limiting their practical applicability... (read more)

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