Figure S21. Attribution results of fragment-based method for ‘Neoplasms benign, malignant and unspecified’ task (4/4). 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 [9\cite{bib51}, 20\cite{bib62}] 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.