Fig. 5: Visualizations of structure–property relationships for fullerene molecules.
From: Towards understanding structure–property relations in materials with interpretable deep learning
Correspondence between obtained GA scores and the molecular orbitals of (a) C70 and (b) C72. For each molecule, the left side of the figure illustrates the wave functions of the degenerate HOMO (bottom) and LUMO (top) orbitals, as calculated by the DFT approach. The isosurfaces with positive and negative values of the wave functions are represented by the blue and red lobes, respectively. The figure on the right displays the GA scores of local structures obtained using the SCANN model for the corresponding property. The coloration of atoms indicates their estimated GA scores, while the coloration of links between them does not signify the sign or nodes of the molecular orbital wave functions.
