Single-step retrosynthesis on USPTO-50k

Metric: Top-5 accuracy (higher is better)

LeaderboardDataset

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Results

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#	Model↕	Top-5 accuracy▼	Extra Data	Paper	Date↕	Code
1	O-GNN (reaction class as prior)	93.4	No	-	-	Code
2	LocalRetro (reaction class as prior)	92.4	No	-	-	Code
3	UAlign (reaction class as prior)	91.5	No	UAlign: Pushing the Limit of Template-free Retro...	2024-03-25	Code
4	NAG2G (reaction class as prior)	90.5	No	Node-Aligned Graph-to-Graph (NAG2G): Elevating T...	2023-09-27	Code
5	MARS (reaction class as prior)	90.2	No	MARS: A Motif-based Autoregressive Model for Ret...	2022-09-27	-
6	SemiRetro (reaction class as prior)	89.8	No	SemiRetro: Semi-template framework boosts deep r...	2022-02-12	-
7	RetroComposer (reaction class as prior)	89.5	No	RetroComposer: Composing Templates for Template-...	2021-12-20	Code
8	MEGAN (reaction class as prior)	87.5	No	Molecule Edit Graph Attention Network: Modeling ...	2020-06-27	Code
9	O-GNN (reaction class unknown)	86	No	-	-	Code
10	LocalRetro (reaction class unknown)	85.9	No	-	-	Code
11	GraphRetro (reaction class as prior)	85.2	No	Learning Graph Models for Retrosynthesis Predict...	2020-06-12	-
12	Dual-TF (reaction class as prior)	84.7	No	Energy-based View of Retrosynthesis	2020-07-14	-
13	UAlign (reaction class unknown)	84.6	No	UAlign: Pushing the Limit of Template-free Retro...	2024-03-25	Code
14	NAG2G (reaction class unknown)	83.4	No	Node-Aligned Graph-to-Graph (NAG2G): Elevating T...	2023-09-27	Code
15	MARS (reaction class unknown)	83.3	No	MARS: A Motif-based Autoregressive Model for Ret...	2022-09-27	-
16	RetroComposer (reaction class unknown)	83.2	No	RetroComposer: Composing Templates for Template-...	2021-12-20	Code
17	RetroSim (reaction class as prior)	81.2	No	-	-	Code
18	MHNreact (reaction class unknown)	81.2	No	-	-	Code
19	Augmented Transformer (reaction class unknown)	81	No	State-of-the-Art Augmented NLP Transformer model...	2020-03-05	Code
20	SemiRetro (reaction class unknown)	80.4	No	SemiRetro: Semi-template framework boosts deep r...	2022-02-12	-
21	MEGAN (reaction class unknown)	78.4	No	Molecule Edit Graph Attention Network: Modeling ...	2020-06-27	Code
22	GLN	75.6	No	Retrosynthesis Prediction with Conditional Graph...	2020-01-06	Code
23	GET-LT1 (reaction class as prior)	74.8	No	-	-	-
24	Dual-TF (reaction class unknown)	74.6	No	Energy-based View of Retrosynthesis	2020-07-14	-
25	G2GT (reaction class unknown)	74.5	No	G2GT: Retrosynthesis Prediction with Graph to Gr...	2022-04-19	Code
26	RetroPrime (reaction class unknown)	74	No	-	-	Code
27	GET-LT2 (reaction class as prior)	72.5	No	-	-	-
28	G2Gs	72.5	No	A Graph to Graphs Framework for Retrosynthesis P...	2020-03-28	-
29	GraphRetro (reaction class unknown)	72.2	No	Learning Graph Models for Retrosynthesis Predict...	2020-06-12	-
30	Graph2SMILES-D-GAT (reaction class unknown)	70.4	No	Permutation invariant graph-to-sequence model fo...	2021-10-19	Code
31	Graph2SMILES-D-GCN (reaction class unknown)	70	No	Permutation invariant graph-to-sequence model fo...	2021-10-19	Code
32	RetroSim (reaction class unknown)	63.3	No	-	-	Code
33	GET-LT1 (reaction class unknown)	62.4	No	-	-	-
34	Chemformer-Large (reaction class unknown)	62.3	No	-	-	Code
35	Expert System (reaction class as prior)	59.1	No	Retrosynthetic reaction prediction using neural ...	2017-06-06	Code

#1O-GNN (reaction class as prior)
93.4
Top-5 accuracy
No paperCode
#2LocalRetro (reaction class as prior)
92.4
Top-5 accuracy
No paperCode
#3UAlign (reaction class as prior)SOTA
91.5
Top-5 accuracy· 2024-03-25
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Code
#4NAG2G (reaction class as prior)SOTA
90.5
Top-5 accuracy· 2023-09-27
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Code
#5MARS (reaction class as prior)SOTA
90.2
Top-5 accuracy· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#6SemiRetro (reaction class as prior)SOTA
89.8
Top-5 accuracy· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#7RetroComposer (reaction class as prior)SOTA
89.5
Top-5 accuracy· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Code
#8MEGAN (reaction class as prior)SOTA
87.5
Top-5 accuracy· 2020-06-27
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Code
#9O-GNN (reaction class unknown)
86
Top-5 accuracy
No paperCode
#10LocalRetro (reaction class unknown)
85.9
Top-5 accuracy
No paperCode
#11GraphRetro (reaction class as prior)SOTA
85.2
Top-5 accuracy· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#12Dual-TF (reaction class as prior)
84.7
Top-5 accuracy· 2020-07-14
Energy-based View of Retrosynthesis
#13UAlign (reaction class unknown)
84.6
Top-5 accuracy· 2024-03-25
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Code
#14NAG2G (reaction class unknown)
83.4
Top-5 accuracy· 2023-09-27
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Code
#15MARS (reaction class unknown)
83.3
Top-5 accuracy· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#16RetroComposer (reaction class unknown)
83.2
Top-5 accuracy· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Code
#17RetroSim (reaction class as prior)
81.2
Top-5 accuracy
No paperCode
#18MHNreact (reaction class unknown)
81.2
Top-5 accuracy
No paperCode
#19Augmented Transformer (reaction class unknown)SOTA
81
Top-5 accuracy· 2020-03-05
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis Code
#20SemiRetro (reaction class unknown)
80.4
Top-5 accuracy· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#21MEGAN (reaction class unknown)
78.4
Top-5 accuracy· 2020-06-27
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Code
#22GLNSOTA
75.6
Top-5 accuracy· 2020-01-06
Retrosynthesis Prediction with Conditional Graph Logic Network Code
#23GET-LT1 (reaction class as prior)
74.8
Top-5 accuracy
No paper
#24Dual-TF (reaction class unknown)
74.6
Top-5 accuracy· 2020-07-14
Energy-based View of Retrosynthesis
#25G2GT (reaction class unknown)
74.5
Top-5 accuracy· 2022-04-19
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training Code
#26RetroPrime (reaction class unknown)
74
Top-5 accuracy
No paperCode
#27GET-LT2 (reaction class as prior)
72.5
Top-5 accuracy
No paper
#28G2Gs
72.5
Top-5 accuracy· 2020-03-28
A Graph to Graphs Framework for Retrosynthesis Prediction
#29GraphRetro (reaction class unknown)
72.2
Top-5 accuracy· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#30Graph2SMILES-D-GAT (reaction class unknown)
70.4
Top-5 accuracy· 2021-10-19
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Code
#31Graph2SMILES-D-GCN (reaction class unknown)
70
Top-5 accuracy· 2021-10-19
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Code
#32RetroSim (reaction class unknown)
63.3
Top-5 accuracy
No paperCode
#33GET-LT1 (reaction class unknown)
62.4
Top-5 accuracy
No paper
#34Chemformer-Large (reaction class unknown)
62.3
Top-5 accuracy
No paperCode
#35Expert System (reaction class as prior)SOTA
59.1
Top-5 accuracy· 2017-06-06
Retrosynthetic reaction prediction using neural sequence-to-sequence models Code