As a result, the described GNN architecture is fully capable of predicting NBO data. Notably, the model shows much higher performance than standard NBO analysis calculations and does not have any limit on the number of basis orbitals. Therefore, it opens new opportunities in the analysis of very large molecules and materials. The model is able to capture a long-range interaction between an electron-rich orbital (lone pair) and an electron-deficient orbital (sigma anti-bond).