fig4
Figure 4. (A-C) Normalized density distributions of molecular weight, HOMO energy, and LUMO energy for Matty-generated molecules in Case 1, Case 2, and Case 3, demonstrating distinct property distributions tailored to each design objective; (D) Representative molecular structures selected for proximity to the mean property values of each case. HOMO: Highest occupied molecular orbital; LUMO: lowest unoccupied molecular orbital.
