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Table 4 Study of the impact of the secondary actions on the efficiency of EvoMol on the Guacamol rediscovery benchmarks

From: EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Rediscovery benchmark Primary actions All actions
Success rate Eval. (\(\times 10^6\)) Success rate Eval. (\(\times 10^6\))
Celecoxib 0.0 0.9 0.37
Troglitazone 0.7 2.32 1.0 0.50
Thiotixene 0.4 11.1 0.4 0.81
  1. The success rate is evaluated on 10 executions, considering a success when the target molecule is exactly found. The reported numbers of evaluations (in millions) is the mean of the successful executions