Qiao et al. proposed a novel framework that consists of the efficient evaluation of the features in the SAAO basis and GNN model with an attention mechanism. Input embeddings are constructed from the one-hot encoded period and a group of the chemical element , which gives higher generalization than direct element one-hot encoding. In edge embeddings, the distance is expanded by the Bessel radial basis function which also gives higher quality, compared to previously used RBFs. Message passing layers contain a multi-head graph attention mechanism, where one such a layer computes the importance of the orbital pair of atoms u and v for the i-th attention head as