Fig. 4: Visualization of molecular features.
From: Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction
Visualization of molecular features for Tox21 from a DMPNN, b PharmHGT_α, and c PharmHGT with t-SNE. All molecules with a label of 0 as non-toxic compounds, and any molecule with a label of 1 as a toxic compound, where toxicity compounds are colored in red and the non-toxic ones are in blue.
