Fig. 4
From: LOGICS: Learning optimal generative distribution for designing de novo chemical structures
Ablation study. Ablation study of LOGICS framework on (a) the KOR bioactivity optimization, and (b) the PIK3CA bioactivity optimization. Four significant metrics are reported: uniqueness, diversity, FCD, and OTD. Four unique models (x-axis) with a specific disabled component are tested. The y-axis represents the model's performance minus the full LOGICS model performance value. For the FCD and OTD, the negative value of the score is used so that a bar below 0 represents the worse performance of the disabled model. The actual performance value of each model is shown in the parentheses of the model name on the x-axis