Figure 1: Difference between the combinatorial approach and the RSI approach for the investigation/navigation of the reaction network.

(a) Schematic representaion of a 4 × 4 × 4 reaction network obtained using a combinatorial approach. A core molecule (donted by the black line) is combined with four reactants in three consecutive reaction steps. This means that it is possible to form a I, II and III generation of products consisting of 4, 16 and 64 reaction outcomes, respectively. (b) Top: schematic representation of the RSI approach that uses this index to direct the reaction network navigation to the most reactive pathways. Bottom: flow diagram of the algorithm used by the presented decision-making platform, for the navigation through different paths of the reaction network.