Extended Data Fig. 4: Visualizing chemical space across different prediction score thresholds.
From: Discovery of a structural class of antibiotics with explainable deep learning
a,b, t-Distributed neighbor embedding (t-SNE) plot of compounds with high and low antibiotic prediction scores, in addition to compounds in the training set, for different prediction score thresholds. The plot shows the chemical similarity or dissimilarity of various compounds, and active compounds in the training set (red dots) are seen to largely separate compounds with high prediction scores (green, black, and purple dots) from compounds with low prediction scores (brown dots).