Single Step Retrosynthesis On Uspto 50K

评估指标

Top-1 accuracy

Top-10 accuracy

Top-3 accuracy

Top-5 accuracy

评测结果

各个模型在此基准测试上的表现结果

					Paper Title	Repository
NAG2G (reaction class as prior)	67.2	93.8	86.4	90.5	Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
MARS (reaction class as prior)	66.2	92.9	85.8	90.2	MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction	-
RetroComposer (reaction class as prior)	65.9	91.5	85.8	89.5	RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
SemiRetro (reaction class as prior)	65.8	92.8	85.7	89.8	SemiRetro: Semi-template framework boosts deep retrosynthesis prediction	-
Dual-TF (reaction class as prior)	65.7	85.9	81.9	84.7	Energy-based View of Retrosynthesis	-
O-GNN (reaction class as prior)	65.7	96.9	87.7	93.4	O-GNN: Incorporating Ring Priors into Molecular Modeling	-
GraphRetro (reaction class as prior)	63.9	88.1	81.5	85.2	Learning Graph Models for Template-Free Retrosynthesis	-
LocalRetro (reaction class as prior)	63.9	96.3	86.1	92.4	Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention	-
MEGAN (reaction class as prior)	60.7	91.6	82	87.5	Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits
GET-LT1 (reaction class as prior)	57.4	77.4	71.3	74.8	Molecular Graph Enhanced Transformer for Retrosynthesis Prediction	-
GET-LT2 (reaction class as prior)	56.2	74.7	69.4	72.5	Molecular Graph Enhanced Transformer for Retrosynthesis Prediction	-
NAG2G (reaction class unknown)	55.1	89.9	76.9	83.4	Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
SemiRetro (reaction class unknown)	54.9	84.1	75.3	80.4	SemiRetro: Semi-template framework boosts deep retrosynthesis prediction	-
MARS (reaction class unknown)	54.6	88.5	76.4	83.3	MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction	-
RetroComposer (reaction class unknown)	54.4	87.7	77.2	83.2	RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
Chemformer-Large (reaction class unknown)	54.3	63.0	-	62.3	Chemformer: a pre-trained transformer for computational chemistry	-
O-GNN (reaction class unknown)	54.1	92.5	77.7	86.0	O-GNN: Incorporating Ring Priors into Molecular Modeling	-
G2GT (reaction class unknown)	54.1	77.7	69.9	74.5	G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training
GraphRetro (reaction class unknown)	53.7	75.5	68.3	72.2	Learning Graph Models for Template-Free Retrosynthesis	-
Dual-TF (reaction class unknown)	53.6	77.0	70.7	74.6	Energy-based View of Retrosynthesis	-

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Single Step Retrosynthesis On Uspto 50K

评估指标

评测结果