• RECUR Recurrent design technique for the reaction networks • GTM The use of the 441 GTM clusters in the similarity-based proposal • SR Surrogate models for the direct prediction of QED and logP • PR Asynchronous parallel computing of the SMC and reaction prediction modules For the vanilla SMC in (3), only single-chain synthetic reactions with the number of steps fixed at n ∈ {1, 2, 3} were considered. For example, in the case of n = 2, we considered only the cascade-type reactions as S 11 + S 12 → P 1 , P 1 + S 21 → P 2 and searched for three reactants S = {S 11 , S 12 , S 21 } that synthesize product P = P 2 satisfying the property requirements. For "Random" in (4), a completely random search for two reactants was conducted for the single-step reaction S 11 + S 12 → P 1 . The variant "Random-RECUR" in ( ) represents an integrated method of random search and recursive network design algorithm.