MolMini small, chembl_test_linux
Failure breakdown
Attempted: 3000 | exact: 2570 (0.857)
| failure mode |
n |
share of all |
share of failures |
what it points at |
| unparseable output |
7 |
0.002 |
0.016 |
decoder emitted a string RDKit cannot read |
| stereochemistry only |
210 |
0.070 |
0.488 |
skeleton correct; wedge/hash reading wrong |
| right formula, wrong bonds |
7 |
0.002 |
0.016 |
atoms counted correctly, connectivity misread |
| other structural error |
206 |
0.069 |
0.479 |
a genuinely different molecule |
Accuracy by molecule size
| heavy atoms |
n |
exact |
valid |
| <=10 |
9 |
1.000 |
1.000 |
| <=15 |
84 |
0.833 |
1.000 |
| <=20 |
324 |
0.907 |
0.997 |
| <=25 |
741 |
0.901 |
0.997 |
| <=30 |
741 |
0.879 |
0.997 |
| <=35 |
576 |
0.842 |
0.997 |
| <=40 |
327 |
0.801 |
1.000 |
| >40 |
198 |
0.662 |
1.000 |
Accuracy by rendering style
| style |
n |
exact |
valid |
| clean |
1000 |
0.917 |
0.999 |
| degraded |
1000 |
0.748 |
0.995 |
| varied |
1000 |
0.905 |
0.999 |
Sequence length
- Reference SMILES length, all attempted: median 47 tokens
- Reference SMILES length, correct predictions: median 46 tokens
Longest failures
| reference |
predicted |
O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S |
O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1 |
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(N)(= |
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@ |
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(N)(= |
CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O |
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(N)(= |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@ |
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NC1CC(C)(C)N([O])C1(C)C)CCC(C)(C(=O)NC1C |
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)NC1CC(C)(C)N([O])C1(C)C)CCC(C)(C(=O)NC1C |