Numbers of evolutionary generations and unique molecules sampled before locating pentacene, the global minimum in electron reorganisation energy. The total chemical space includes 68 064 molecules.
Run | Number of generations | Molecules sampled | Proportion of chemical space sampled |
---|---|---|---|
1 | 9 | 642 | 0.94% |
2 | 11 | 745 | 1.09% |
3 | 9 | 672 | 0.99% |
4 | 11 | 778 | 1.14% |
5 | 15 | 1035 | 1.52% |
6 | 8 | 572 | 0.84% |
7 | 17 | 1110 | 1.63% |
8 | 6 | 420 | 0.62% |
9 | 7 | 513 | 0.75% |
10 | 9 | 631 | 0.93% |