Although de novo molecular design algorithms have been in development for multiple decades and experimentally validated active compounds have been proposed , these success stories are still far away from the envisaged performance of the 'robot scientist' . Successful development of a completely automated and sufficiently accurate process has been elusive and hindered mostly by the computational expense and poor synthetic availability of the generated compounds . Despite increasing efforts to automate the scientific process of decision making , human insight and manual labor are still necessary to further refine the compounds generated by de novo molecular design algorithms.