(1) A list of numeric values representing 208 physicochemical properties, such as the octanol-water partition coefficient (log P), van der Waals surface area (LabuteASA), and number of rings, was estimated using the RDKit open-source cheminformatics software . Initially, the SMILES strings were converted into RDKit mol objects. If an error occurred during this conversion, the input SMILES string was deemed invalid. All records successfully passed this stage. Following the generation of the descriptors, we implemented an additional filtering protocol to eliminate columns with zero variance or missing values from the descriptor space. Consequently, 204 features were retained for each sample. The names of these attributes are listed in Sec. I of the Supporting Information (SI). Additionally, we concatenated the temperature data within the feature space. This feature space comprises 205 dimensions.