The performance of LeadDisFlow. (A) The performance of various screening models in classifying EP4 activity. (B) t-SNE plotted the chemical space of 3000 randomly selected generated molecules (blue) and EP4 compounds (orange). (C) Local of the final selected compounds images whose structures are highlighted by Grad-CAM. The warmer the colour, the more attention of the area, and these regions exert a greater influence on molecular activity. The colder the colour, the less attention of the area, and these regions have a lesser influence on molecular activity. (D) The comparative performance of graph-based and image-based methods in the task of activity cliff identification.