Figure S3. Attribution results of fragment-based method for ‘Hepatobiliary disorders’ task (2/4). The red highlight displays the crucial fragments or atoms for certain molecule. The three columns (from left to right) respectively denote the ‘Ground Truth’ fragment from the literature, the atom-based attribution result, and the fragment-based attribution result. References [2\cite{bib44}, 3\cite{bib45}, 4\cite{bib46}] give the related literature. The top-10 attribution atoms is shown for ‘Atom-based’ method, and ‘Top- k’ denotes that the fragment ranks the k-th highest in the overall results for the molecule.