Fig. 1

Chemical space visualization of DS1 and DS2 datasets using (A) the first two principal components (PC1 and PC2) obtained from a principal component analysis (PCA), with explained variations shown in parentheses; (B) t-SNE.

Chemical space visualization of DS1 and DS2 datasets using (A) the first two principal components (PC1 and PC2) obtained from a principal component analysis (PCA), with explained variations shown in parentheses; (B) t-SNE.