Fig. 5: Attention-based explainable analysis.
a Cases of attention-based explainability analysis on eight benchmark datasets42. The calculated sensitivity score determines the color gradation. Darker colors denote a higher level of importance assigned to the atom or edge. b Explainability analysis of active cliff molecules36. A set of active cliff molecules are presented in the figure. The red labels indicate the significance of each atom, while the blue areas highlight the positions of the active cliffs. Ki represents the inhibition constant. Darker colors denote a higher level of importance assigned to the atom or edge. c Visual comparison of functional group tasks. The left panel shows the finetuning results after applying our atomic-level functional group pretraining task, while the right panel displays the finetuning results after pretraining the task using the number of molecular-level functional groups. Darker colors correspond to higher attention scores. Each subfigure separately presents attention visualizations and attention score matrices on the molecular graph. The axes of the attention score matrix represent the atomic numbers. Key functional groups (FG) are highlighted with blue boxes on the molecular diagram and labeled with their corresponding positions on the Attention Score Matrix plot.
