A Comparative Study of Marginalized Graph Kernel and Message-Passing Neural Network.

This work proposes a state-of-the-art hybrid kernel to calculate molecular similarity. Combined with Gaussian process models, the performance of the hybrid kernel in predicting molecular properties is comparable to that of the directed message-passing neural network (D-MPNN). The hybrid kernel consists of a marginalized graph kernel (MGK) and a radial basis function (RBF) kernel that operate on molecular graphs and global molecular features, respectively. Bayesian optimization was used to obtain the optimal hyperparameters for both models. The comparisons are performed on 11 publicly available data sets. Our results show that their performances are similar, their prediction errors are correlated, and the ensemble predictions of the two models perform better than either of them. Through principal component analysis, we found that the molecular embeddings of the hybrid kernel and the D-MPNN are also similar. The advantage of D-MPNN lies in the computational efficiency and scalability of large-scale data, while the advantage of the graph kernel models lies in the accurate uncertainty quantification.