The proposed method for the first task is outlined in Figure : The goal of a chemist is encoded as a composite scoring function 𝑆 𝑟,𝑡 (𝑥) for an MPO at round 𝑟 of generating novel molecular designs and the 𝑡 :th iteration of online interaction with the chemist. The scoring function consists of 𝐾 molecular properties 𝑐 𝑘 (𝑥) and score transformation functions 𝜙 𝑟,𝑡,𝑘 that define desirability of the 𝑘:th molecular property. A de novo molecular design system interacts with a chemist by selecting molecules to query, and the chemist then gives feedback of how well the molecules match their goal. The feedback is used to adapt 𝑆 𝑟,𝑡 (𝑥) so that it predicts molecules' score more accurately, which is achieved by fitting the desirability functions 𝜙 𝑟,𝑡,𝑘 .