PFD to SFILES conversion on 1k (test)
15.2CEF Accuracy (Top-1)Graph-to-SFILES
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| Graph-to-SFILESEncoder=Combined model2024.11 | 15.2 | 28.4 | 28.5 | 41.8 | 43.2 | 57.7 | |
| Graph-to-SFILESEncoder=Graph Transformer2024.11 | 10.5 | 21.9 | 19.1 | 34.2 | 39.1 | 52.1 | |
| Graph-to-SFILESEncoder=GraphConv2024.11 | 5.6 | 10.9 | 9.9 | 17.4 | 31.5 | 41.8 | |
| Graph-to-SFILESEncoder=GATv22024.11 | 0.5 | 1.2 | 1 | 2.2 | 11.8 | 17.3 | |
| Sequence-to-sequenceReference=Hirtreiter et al., 20232024.11 | 0.3 | 0.9 | 0.3 | 1.7 | 10.5 | 18.7 |