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Single Step Retrosynthesis On Uspto 50K

評価指標

Top-1 accuracy
Top-10 accuracy
Top-3 accuracy
Top-5 accuracy

評価結果

このベンチマークにおける各モデルのパフォーマンス結果

Paper Title
NAG2G (reaction class as prior)67.293.886.490.5Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
MARS (reaction class as prior)66.292.985.890.2MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
RetroComposer (reaction class as prior)65.991.585.889.5RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
SemiRetro (reaction class as prior)65.892.885.789.8SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
Dual-TF (reaction class as prior)65.785.981.984.7Energy-based View of Retrosynthesis
O-GNN (reaction class as prior)65.796.987.793.4O-GNN: Incorporating Ring Priors into Molecular Modeling
GraphRetro (reaction class as prior)63.988.181.585.2Learning Graph Models for Template-Free Retrosynthesis
LocalRetro (reaction class as prior)63.996.386.192.4Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention
MEGAN (reaction class as prior)60.791.68287.5Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits
GET-LT1 (reaction class as prior)57.477.471.374.8Molecular Graph Enhanced Transformer for Retrosynthesis Prediction
GET-LT2 (reaction class as prior)56.274.769.472.5Molecular Graph Enhanced Transformer for Retrosynthesis Prediction
NAG2G (reaction class unknown)55.189.976.983.4Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
SemiRetro (reaction class unknown)54.984.175.380.4SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
MARS (reaction class unknown)54.688.576.483.3MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
RetroComposer (reaction class unknown)54.487.777.283.2RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
Chemformer-Large (reaction class unknown)54.363.0-62.3Chemformer: a pre-trained transformer for computational chemistry
O-GNN (reaction class unknown)54.192.577.786.0O-GNN: Incorporating Ring Priors into Molecular Modeling
G2GT (reaction class unknown)54.177.769.974.5G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training
GraphRetro (reaction class unknown)53.775.568.372.2Learning Graph Models for Template-Free Retrosynthesis
Dual-TF (reaction class unknown)53.677.070.774.6Energy-based View of Retrosynthesis
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