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. 2020 Feb 18;12:14. doi: 10.1186/s13321-020-00419-6

Table 2.

Percentages of generated molecules satisfying the constraints at each iteration of transfer learning

Iterations Number of constraints satisfied
 ≥ 1 constraints (%)  ≥ 2 constraints (%)  ≥ 3 constraints (%)  ≥ 4 constraints (%)  ≥ 5 constraints (%)
0 98.20 84.92 48.53 14.14 2.36
1 99.79 95.94 71.67 24.31 4.59
2 99.99 99.00 83.52 39.33 10.46
3 99.99 99.27 90.28 56.25 20.85
4 100 97.92 89.08 58.82 26.82
5 100 97.58 90.70 63.85 32.62