Figure S20. Attribution results of fragment-based method for ‘Neoplasms benign, malignant and unspecified’ task (3/4). 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 [20\cite{bib62}, 22\cite{bib64}] 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.