Comparison of the number of property evaluations needed by JANUS and other molecular design algorithms to reach three threshold property values in the unconstrained maximization of the penalized logarithm of the octanol–water partition coefficient benchmark task. The entry denoted as “JANUS” does not use additional selection pressure for the exploration population, “JANUS + P” uses a DNN predictor as additional selection pressure, the two “JANUS + C” entries use a DNN classifier as additional selection pressure.

Algorithm	Number of evaluations
	J(m) = 10	J(m) = 15	J(m) = 20
GA7	40 500	>50 000	>50 000
GA + D7	11 500	>50 000	>50 000
EvoMol43	17 500	33 500	>50 000
JANUS	15 000	32 000	>50 000
JANUS + P	5000	8500	16 500
JANUS + C (50%)	10 000	26 000	29 500
JANUS + C (20%)	3500	5000	7500