Fig. 5: The AI-Cat method and its application.
From: Machine-learning atomic simulation for heterogeneous catalysis
a The expansion from father nodes (reactants) to child nodes (products) in AI-Cat method. b The Gibbs free energy profile for four low energy pathways of glycerol hydrogenolysis to 1,2-PDO and 1,3-PDO under typical experimental conditions (473 K, total pressure of 1 atm with glycerol: H2: H2O = 1: 140: 12). Reproduced with permission from ref. 111. Copyright Royal Society of Chemistry, 2022.
