The goal of DyRAMO is to optimize the DSS score to establish an appropriate reliability level for defining AD while iteratively designing molecules. The search spaces, consisting of combinations of reliability level value sets for each target property, are defined as follows: The units of the reliability level candidates are adjusted based on the number of target properties. For the 3 properties case, we generated 80 options per property, spanning from 0.1 to 0.9 by 0.01 increments, yielding 80 3 threshold combinations for exploration. For the 13 properties case, we prepared three reliability level candidates per property: 0.3, 0.4, and 0.5, resulting in 3 13 possible combinations. DyRAMO uses BO to efficiently explore the appropriate combinations of reliability levels that result in higher DSS values. For the acquisition function in the BO, the expected improvement was used in all computational scenarios. The computation of BO, a Python library, PHYSBO , was used. After 10 random explorations were conducted for initialization, 30 explorations were conducted using BO. This total of 40 explorations is called an episode. Five episodes were run for each set of computational scenarios to account for the randomness in the exploration processes.