For molecular optimisation, we used BO, which starts from a point in the latent space to gradually navigate to the point where the shape-persistent POCs are located. In order to increase the validity of sampled POCs and the efficiency of the convergence, the domain of POCs feature unconventional backbones and side chains. However, the computational cost of BO is significantly larger than interpolation and the validity of the POC is normally compromised in exchange for the exploratory capability of this method.