Table 4.
Specific region of chemical space training and validation distribution
|
Label |
Feature |
Training |
Validation |
||
|---|---|---|---|---|---|
| Count | Active bias a | Count | Active bias | ||
| a |
Aromatic amine (primary) |
573 |
0.72 |
117 |
0.67 |
| b |
Aromatic amine (secondary) |
113 |
0.61 |
28 |
0.61 |
| c |
Aromatic amine (tertiary) |
168 |
0.60 |
38 |
0.63 |
| d |
Aromatic nitro |
736 |
0.85 |
206 |
0.81 |
| --b |
Aziridine |
39 |
0.95 |
13 |
1.00 |
| e |
Epoxide |
248 |
0.75 |
62 |
0.61 |
| f |
Carboxylic acid |
425 |
0.29 |
109 |
0.32 |
| g |
Aliphatic halogen |
534 |
0.65 |
149 |
0.62 |
| h | Bay-region polycylic hydrocarbon | 190 | 0.86 | 39 | 0.87 |
a = % of compounds in set with active experimental class, b No negative examples in the validation set.