Table 2.
GAFF errors: in log S, by solute, across all pairs of solvents for each solute; and in ln fC, across training and test sets for each solute
| Solute ID |
data size | average error, all pairs |
average absolute error, all pairs |
training set error | test set error |
|---|---|---|---|---|---|
| 77577 | 7 | −0.057(1) | 0.561(1) | 0.5(1) | 0.6(4) |
| 7478 | 4 | −0.3859(9) | 0.7289(9) | 0.47(3) | 0.7(1) |
| 8418 | 4 | −0.3284(6) | 0.9130(6) | 0.59(3) | 0.8(1) |
| 2519 | 3 | −2.5980(5) | 3.6839(5) | 1.84(9) | 3.5(3) |
| 243 | 8 | −0.1839(2) | 1.6187(2) | 1.26(6) | 1.5(2) |
| 7107 | 5 | −0.8687(1) | 1.3623(1) | 0.95(5) | 1.2(2) |
| 10241 | 7 | 0.65786(8) | 1.29910(8) | 0.98(5) | 1.2(2) |
| 638088 | 15 | 0.20307(2) | 0.83181(2) | 0.68(4) | 0.7(2) |
| Average | 0.04012(4) | 1.03129(4) | 0.852(2) | 1.089(8) |