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Performance of generative neural network (the up‐arrows denote that the higher scores are considered better, the down‐arrows mean that lower scores are better).
| Metrics | Pre‐training | W/O Self‐assembling Small Molecule | W/O Pre‐training | HydrogelFinder‐GPT |
|---|---|---|---|---|
| FCD (↓) | 33.7017 | 7.1341 | 5.3607 | 4.9586 |
| SNN (↑) | 0.2153 | 0.5936 | 0.4730 | 0.5149 |
| Frag (↑) | 0.6705 | 0.9952 | 0.9947 | 0.9957 |
| Scaff (↑) | 0.1388 | 0.5576 | 0.4866 | 0.4821 |
