AI meets chemistry

Abstract

We argue that chemistry should be the next grand challenge for Artificial Intelligence. The AI research community and humanity would benefit tremendously from focusing AI research on chemistry on a regular basis, as a benchmark as well as a real-world application domain. To support our position, we review the importance of chemical compound discovery and synthesis planning and discuss the properties of search spaces in a chemistry problem. Knowledge acquired in domains such as two-player board games or single-player puzzles places the AI community in a good position to solve critical problems in the chemistry domain. Yet, we show that searching in chemistry problems poses significant additional challenges that will have to be addressed. Finally, we envision how several AI areas like Natural Language Processing, Machine Learning, planning and search, are relevant for chemistry.