Chemistry Department, University of Michigan, Ann Arbor, Michigan, USA; School of Information Sciences, University of Illinois Urbana-Champaign, Champaign, Illinois, USA; School of Information, University of Michigan, Ann Arbor, Michigan, USA
Yutong Xie, Ziqiao Xu, Jiaqi Ma, Qiaozhu Mei
molecular generation;drug discovery;coverea measures;chemical space measures
How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules