Fig. 5

A non-parametric scoring component that represents the chemist’s knowledge improves REINVENT output even with small number of queries (< 100) to a simulated chemist. The lines show the average oracle score in the REINVENT output and shaded areas its variation in 10 repeated experiments (mean and SEM). The method is not very sensitive to Gaussian noise in the simulated chemist’s answers. a noise level \({\sigma }_{\mathrm{chemist}}=0.0\), b \({\sigma }_{\mathrm{chemist}}=0.15\), c \({\sigma }_{\mathrm{chemist}}=0.30\)