Specifically, the NHOC of the hydrocarbons in the vicinity of 0.50 -0.70×10 4 KJ/mol exhibits larger discrepancies, which are not seen in the test dataset (Fig. ). Further examination of the datasets reveals that the molecules in training data sets such as 2,3 pentadiene, 2-Methyl-2,4-Hexadiene, 2-Methyl-1,5-Hexadiene, 2,3-Hexadiene, 2,4-dimethylhexane, and 2,3dimethyl-1-hexene were either with the computed NHOC or large errors in reference data as highlighted by Albahri . Despite discrepancies from reference data, our SVM-trained model consistently produces accurate results across various datasets. The coefficient of the SVM-trained model given in Table is employed to examine the hydrocarbons in SAFCand(P, N), which shows the structural properties of various hydrocarbons in Supplementary Fig. . The majority of PCHCs in SAFCand(P, Q) align with currently available hydrotreated esters and fatty acids (HEFA) SAFs, which usually contain C9-C16 carbons , and SAFs hydrocarbons produced from biomass or other waste in the range of C8-C18 . Although squalane (C30H62), a saturated hydrocarbon with an IUPAC name of 2,6,10,15,19,23-hexamethyltetracosane, is a liquid hydrocarbon with up to 30 carbon atoms, the majority of liquid hydrocarbons under ambient temperature do not exceed 17 carbon atoms, whereas the number of hydrogens of the potential PCHCs ranges from H6 to H24, as shown in Fig. . Such the numbers of carbons and hydrogens in the compounds in the SAFCand(P, Q) dataset suggest these hydrocarbons are likely polycyclic with saturated C-C bonds and polycyclic hydrocarbons (PCHCs). Leveraging the structural information will help to design novel PCHCs with preferred fuel properties, such as high NHOC and high energy density . Utilizing the SVM-trained model (Equ (1) and Table ), up to 35 PCHCs are selected as suitable SAF candidates. Fig. reports the chemical structures of these identified candidates using Google Collaboratory . Most selected hydrocarbons correspond to exis�ng compounds, except five PCHCs structures numbered 1 (6377), 2 (250609), 7 (268141), 8 (82630), and 9 (33744) (circled) in Fig. , which were designed for HED fuel applica�ons in a