Reaction product prediction on RDG Out of Distribution Reactants 1
0.535BLEU Score4D-MolT5
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 4D-MolT52026.03 | 0.535 | 22.7 | 5.648 | 60.4 | 36 | 36.7 | 95.4 | 0.797 | 1.253 | |
| 3D-MolT52026.03 | 0.531 | 20.3 | 5.564 | 60 | 34.3 | 35.3 | 98 | 0.879 | 1.204 | |
| Chem4DLLM2026.03 | 0.416 | 12.4 | 8.64 | 57.9 | 30.8 | 30.7 | 95.4 | 0.738 | 1.369 | |
| Chem3D LLM2026.03 | 0.281 | 0.3 | 9.592 | 33.3 | 12.5 | 11.9 | 85.6 | 1.205 | 1.08 | |
| 4D Text-based2026.03 | 0.275 | 0.3 | 9.742 | 32.8 | 12.3 | 11.6 | 85.7 | 0.998 | 1.042 | |
| 3D-MoLM2026.03 | 0.162 | 1.2 | 14.018 | 27.4 | 12.4 | 13.4 | 48.1 | 3.4 | 3.668 |