To characterize the chemical environment of carbon atoms, C-C bonds, pentagons, and hexagons distributed across the fullerene cage, we introduced 4 types of topological features, as described in section 2.3. Linear regression has been used to fit E b , E g , and logP using these topological features (Figure and Table ). We observed that the atom, bond, and hexagon features exhibit substantial linear correlations with E b , resulting in R 2 values exceeding 0.96 (Figure (a,b,d)). For example, the linear fitting between E b and atom features, i.e., n 0 , n 1 , n 2 , and n 3 , can be expressed as follows: