Fig. 3: Alignment and uniformity analysis.
From: Knowledge graph-enhanced molecular contrastive learning with functional prompt
a, Alignment analysis. We show t-SNE visualization of molecular representations to investigate the similarity of molecules with the same scaffold. Different colours represent different scaffolds, with a lower DB index indicating better clustering separation. b, Uniformity analysis. Molecular feature distributions are plotted with Gaussian KDE in \({{\mathbb{R}}}^{2}\) (darker colours indicate more points fall in the region), along with KDE on angles (that is, arctan2(y, x) for each point \((x,y)\in {{{{\mathcal{S}}}}}^{1}\)) for a clearer presentation.
