Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis

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Benchmark Model Rank Results
single-step-retrosynthesis-on-uspto-50kNAG2G (reaction class as prior)#1Top-1 accuracy: 67.2Top-3 accuracy: 86.4Top-5 accuracy: 90.5…
single-step-retrosynthesis-on-uspto-50kNAG2G (reaction class unknown)#7Top-1 accuracy: 55.1Top-3 accuracy: 76.9Top-5 accuracy: 83.4…

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