Effectiveness of the fragment-based method. A) Comparison of prediction performance of atom-based GCN and fragment-based GCN method. For each property task, the left bar denotes the performance of the atom-based method, and the right one denotes the performance of the fragment-based method. The same color denotes that these tasks belong to the same dataset, and the error line represents the variance of prediction performance. B) Spatial distribution of positive and negative molecule activations. The blue points denote activations of positive molecules, and the red ones denote negative. C) Representation clusters of the positive molecules in the "Hepatobiliary" task. The grey-green, orange, blue, grey, red, wine red highlights denote the attribution fragments of different molecule clusters represented by (I), (II), (III), (IV), (V), (VI) in "Molecule Representation Space" respectively, and References [21, 22, 25, 26, 27, 28, 29\cite{bib31,bib32,bib38,bib39,bib40,bib41,bib42}] give the related mechanism literature.