The second concern is the different computational representations of candidate molecules utilized in the Screening and Design phases. A summary of these representations across all different phases is provided in the Supporting Information. In the warm-started COSMO-CAMD framework, we use the linear notation Simplified Molecular Input Line Entry System (SMILES) for computationally storing and transferring candidate molecules. For interpreting the three-dimensional (3D) structure of molecules or fragments, we turn to the Structure Data File (SDFile) format.