Figure 3.

Chemical space distribution of generated molecules and references. A 120 × 120 SOM was created using SMU-RUL²⁸ compounds. The color indicates the number of molecules on a logarithmic scale. The distributions of molecules from PubChem are listed in panel a. The distributions of reference active compounds and molecules generated using different models for HPK1, 3CL^pro, and VDR are listed in panel (b–d), respectively. The number of molecules generated by our model is adjusted to match the number that can be generated by the benchmark model within a reasonable time frame. The SMILES of the molecules and their positions in the chemical space are provided in Supplementary material 3.