Autonomous platforms for data-driven organic synthesis
Wenhao Gao, Priyanka Raghavan, Connor W. Coley
Abstract
Achieving autonomous multi-step synthesis of novel molecular structures in chemical discovery processes is a goal shared by many researchers. In this Comment, we discuss key considerations of what an ideal platform may look like and the apparent state of the art. While most hardware challenges can be overcome with clever engineering, other challenges will require advances in both algorithms and data curation.
Topics & Concepts
Computer scienceKey (lock)Data scienceData curationIdeal (ethics)State (computer science)Computer securityProgramming languagePhilosophyEpistemologyInnovative Microfluidic and Catalytic Techniques InnovationMachine Learning in Materials ScienceScientific Computing and Data Management