The following parameters were used for molecular fingerprints: a radius of 2 and vector length of 4096 bits for the Morgan fingerprint, 3 and 4096 for MHFP, and 1 and 4096 bits for MAP4. The molecular fingerprints were paired with the TS kernel, while the RBF kernel was used for both amino acid descriptors and pLMs. During BO, peptide lengths remained fixed.