Table 4 The number of cyclic peptide molecules in different sets after the three data partitioning methods. It is worth noting that the numbers in parentheses for the permeability cliff setting indicate the number of known cliff data points
Training | Validation | Test | |
|---|---|---|---|
In-distribution setting | 5619 | 730 | 743 |
Simulated out-of-distribution setting | 5554 | 816 | 722 |
Permeability cliff setting | 5650 (2282) | 720 (284) | 722 (290) |