Fig. 5: Chemical space visualization with Uniform manifold approximation and projection (UMAP) colored by the selected index (SI) values of generated polymers.
From: AI-guided few-shot inverse design of HDP-mimicking polymers against drug-resistant bacteria
We construct a chemical space with the generated polymers bearing dimethyl (DM) as positively charged subunit. Each polymer is colored according to the values of the SI for S. aureus (SIS.aureus) and E. coli (SIE.coli) by the predictied values of the minimum inhibitory concentration for S. aureus (MICS.aureus), E. coli (MICE.coli) and the value of the minimum concentration to cause 10% hemolysis (HC10). Polymers with desirable SI values (SIS.aureus > 10 and SIE.coli > 10) are displayed with red stars. Moreover, it can be clearly found that most suboptimal polymers with SIS.aureus > 5 or SIE.coli > 5 (green, yellow and gray points) are clustered together nearby the red star points, meaning that more potential structures exist around them (Source data are provided as a Source Data file).
