epoch | accuracy | loss | top10_acc | top50_acc | top_k_categorical_accuracy | val_accuracy | val_loss | val_top10_acc | val_top50_acc | val_top_k_categorical_accuracy | |
---|---|---|---|---|---|---|---|---|---|---|---|
92 | 92 | 0.89 | 0.46 | 1.00 | 1.00 | 1.00 | 0.70 | 1.31 | 0.96 | 1.00 | 0.93 |
93 | 93 | 0.90 | 0.46 | 1.00 | 1.00 | 1.00 | 0.70 | 1.31 | 0.96 | 1.00 | 0.93 |
94 | 94 | 0.89 | 0.46 | 1.00 | 1.00 | 1.00 | 0.71 | 1.31 | 0.96 | 1.00 | 0.93 |
95 | 95 | 0.90 | 0.46 | 1.00 | 1.00 | 1.00 | 0.70 | 1.31 | 0.96 | 1.00 | 0.93 |
96 | 96 | 0.90 | 0.46 | 1.00 | 1.00 | 1.00 | 0.71 | 1.31 | 0.96 | 1.00 | 0.93 |
Convergence of validation loss and accuracy
Metrics at the last epoch
Route finding capabilities not evaluated
Route recovery capabilities not evaluated
target | expected reactants | found expected | rank of expected | ring broken | ring breaking | non-applicable | |
---|---|---|---|---|---|---|---|
0 | [CH3][CH2]OC(=O)[CH2][C@H]1[CH2][CH2]N2C(=O)O[... | [CH3][CH2]OC(=O)[CH]=C1[CH2][CH2]N2C(=O)O[CH2]... | True | 3.00 | NaN | False | 47 |
1 | O=C1c2[cH][cH][cH][cH]c2C(=O)N1[C@@H]1[CH2][CH... | O=C1[NH]C(=O)c2[cH][cH][cH][cH]c21.O[C@H]1[CH2... | True | 2.00 | NaN | False | 48 |
2 | [CH3]OC(=O)[C@H]([CH3])Oc1[cH][cH]c(F)c([NH2])... | [CH3]OC(=O)[C@@H]([CH3])Cl.[NH2]c1[cH]c([OH])[... | True | 1.00 | NaN | False | 47 |
3 | [CH3]Oc1[cH]c(O[CH3])c2c([cH]1)S[CH2][C@@H]1[C... | [CH3]Oc1[cH]c(O[CH3])[cH]c(S[CH2][C@@H]2[C@@]3... | True | 1.00 | 1.00 | True | 48 |
4 | [CH3][C@H]1[C@H]2[C@H]([CH2][C@H]3[C@@H]4[CH2]... | [CH3][C@H]1[C@H]2[C@H]([CH2][C@H]3[C@@H]4[CH2]... | True | 4.00 | NaN | False | 46 |
... | ... | ... | ... | ... | ... | ... | ... |
198 | C=[CH][CH2]OC1([CH3])[CH2][CH2]N(c2c([C@H]([OH... | C=[CH][CH2]OC1([CH3])[CH2][CH2]N(c2c(C(=O)C(=O... | True | 6.00 | NaN | False | 44 |
199 | [CH3]C1=[CH][C@H]([OH])[CH2]N(C(=O)OC([CH3])([... | [CH3]C1=[CH]C(=O)[CH2]N(C(=O)OC([CH3])([CH3])[... | True | 6.00 | NaN | False | 44 |
200 | [CH3][CH2][C@@H]([OH])c1[cH][cH][cH][cH][cH]1 | CC[Zn][CH2][CH3].O=[CH]c1[cH][cH][cH][cH][cH]1 | True | 4.00 | NaN | False | 46 |
201 | [CH3]O[CH2]O[C@@H]1[CH2][CH2][C@@]2([CH3])[C@@... | C=C1[CH2][CH2][C@H]2[C@@H]3[CH2][CH2][C@H]4[CH... | True | 1.00 | NaN | False | 47 |
202 | [CH3][C@@H]1[CH2]N(C(=O)OC([CH3])([CH3])[CH3])... | [CH3][C@@H]1[CH2]N(C(=O)OC([CH3])([CH3])[CH3])... | True | 1.00 | NaN | False | 49 |
203 rows × 7 columns
Average found expected: 94.09%
Average rank of expected: 2.30
Average ring broken when expected: 100.00%
Percentage of ring reactions: 7.88%
Average non-applicable (in top-50): 46.54