PFD to SFILES conversion on 10k dataset (test)
41.9CEF Accuracy (Top-1)Graph-to-SFILES
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| Graph-to-SFILESEncoder=Combined model2024.11 | 41.9 | 73.2 | 74 | 90.8 | 66.7 | 87 | |
| Graph-to-SFILESEncoder=GraphConv2024.11 | 39.2 | 68.3 | 69.7 | 86.4 | 64.5 | 83.9 | |
| Sequence-to-sequenceReference=Hirtreiter et al., 20232024.11 | 37.7 | 74.8 | 81.4 | 91 | 63.3 | 90.1 | |
| Graph-to-SFILESEncoder=GATv22024.11 | 36 | 64.9 | 65.8 | 83.1 | 62.5 | 82 | |
| Graph-to-SFILESEncoder=Graph Transformer2024.11 | 29 | 63.5 | 50.9 | 81.9 | 60.5 | 81.7 |