IUPAC name prediction on PubChem324k (test)
75BLEU-2MolCA, Galac1.3B
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| MolCA, Galac1.3BInput Representation=1D SMILES + 2D Graph, #Trainable params=100M, LoRA ft2023.10 | 75 | 66.6 | 69.6 | 48.2 | 63.4 | 72.1 | |
| MolCA, Galac125MInput Representation=1D SMILES + 2D Graph, #Trainable params=222M, full ft2023.10 | 73.9 | 66.3 | 69 | 47.8 | 63.2 | 71.8 | |
| MolT5-LargeInput Representation=1D SMILES, #Trainable params=780M, full ft2023.10 | 59.4 | 49.7 | 55.9 | 33.3 | 49.1 | 58.5 | |
| MolT5-BaseInput Representation=1D SMILES, #Trainable params=250M, full ft2023.10 | 52.7 | 41.5 | 50.7 | 26 | 44.3 | 53.2 | |
| MolT5-SmallInput Representation=1D SMILES, #Trainable params=80M, full ft2023.10 | 48.6 | 35.2 | 40 | 16.1 | 34.3 | 42.5 |