Self-driving laboratories (SDLs) powered by artificial intelligence (AI) are rapidly accelerating materials discovery, but can they also explain their results? Researchers from the Theory Department of the Fritz Haber Institute, in collaboration with BASF, and BasCat—UniCat BASF JointLab, show that they can.

Their new AI-driven strategy works hand-in-hand with SDLs to identify better catalysts while revealing the chemistry behind their performance. The approach was validated on the industrially crucial conversion of propane into propylene.

An SDL integrates an AI doing the experiment planning with lab automation and robotics. In the race to develop better materials, AI and SDLs are often celebrated for one main reason: speed.