Table 2. Maximum J(m) scores averaged over 10 runs, the number of molecules evaluated per run, and the required CPU time per run. See the text for an explanation of the methods. Results for the non-GB methods are taken from the study of Yang et al.2 where the number of molecules evaluated per run is estimated based on the average number of molecules generated per minute and the CPU time.

Method	Average J(m)	No. molecules	CPU time
GB-GA (50%)	6.8 ± 0.7	1000	30 seconds
GB-GA (1%)	7.4 ± 0.9	1000	30 seconds
GB-GM-MCTS (62%)	2.6 ± 0.6	1000	90 seconds
GB-GM-MCTS (80%)	3.4 ± 0.6	1000	90 seconds
GB-GM-MCTS (80%)	4.3 ± 0.6	5000	9 minutes
ChemTS	4.9 ± 0.5	∼5000	2 hours
ChemTS	5.6 ± 0.5	∼20 000	8 hours
RNN + BO	4.5 ± 0.2	∼4000	8 hours
Only RNN	4.8 ± 0.2	∼20 000	8 hours
CVAE + BO	0.0 ± 0.9	∼100	8 hours
GVAE + BO	0.2 ± 1.3	∼1000	8 hours