To evaluate the transferability of the linear fitting model-defined as its capacity to learn and apply the correlations between topological features and binding energy in the dataset of C 20 -C 60 fullerenes to larger ones-we utilized the linear fitting equations derived from the C 20 -C 60 dataset to predict the E b values of four IPR-conforming fullerenes, namely, C 70 , C 80 , C 90 , and C 100 (see Figure ). The predictions obtained from atom, bond, and hexagon features demonstrate a consistent trend of decreasing E b values with the increase in fullerene cage size, with E b values closely matching the results from B3LYP-D3/6-311G* calculations (Table ). This consistency underscores the robust transferability of the linear model fitted by the C 20 -C 60 dataset. When applying the linear model based on pentagon features, we observed that it assigned identical E b values to C 70 , C 80 , C 90 , and C 100 IPR-conforming fullerenes. In essence, pentagon features fail to distinguish the stability of IPR-conforming fullerene molecules, as they all share the same p 0 value of 12 with other pentagonrelated features (p 1 to p 7 ) set to 0 (Table ). Such findings highlight the limitations of relying solely on pentagon features, as well as the IPR, for capturing the nuanced chemical environments of fullerenes across a range of sizes and topologies.