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. 2024 Feb 13;4(3):992–1003. doi: 10.1021/jacsau.3c00737

Table 3. Ablation Study on USPTO-50k with Reaction Class Unknown.

strategies
Top-k accuracy (%)
node alignment data augmentation graph features 1 3 5 10
55.1 76.9 83.4 89.9
× 54.1 75.9 82.6 88.8
× 49.2 69.2 75.3 80.4
× 46.1 47.6 48.5 49.9
× × 40.3 54.9 58.9 62.6