Single-step retrosynthesis on USPTO-50k

Metric: Top-1 accuracy (higher is better)

LeaderboardDataset

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Results

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#	Model↕	Top-1 accuracy▼	Extra Data	Paper	Date↕	Code
1	NAG2G (reaction class as prior)	67.2	No	Node-Aligned Graph-to-Graph (NAG2G): Elevating T...	2023-09-27	Code
2	UAlign (reaction class as prior)	66.4	No	UAlign: Pushing the Limit of Template-free Retro...	2024-03-25	Code
3	MARS (reaction class as prior)	66.2	No	MARS: A Motif-based Autoregressive Model for Ret...	2022-09-27	-
4	RetroComposer (reaction class as prior)	65.9	No	RetroComposer: Composing Templates for Template-...	2021-12-20	Code
5	SemiRetro (reaction class as prior)	65.8	No	SemiRetro: Semi-template framework boosts deep r...	2022-02-12	-
6	O-GNN (reaction class as prior)	65.7	No	-	-	Code
7	Dual-TF (reaction class as prior)	65.7	No	Energy-based View of Retrosynthesis	2020-07-14	-
8	LocalRetro (reaction class as prior)	63.9	No	-	-	Code
9	GraphRetro (reaction class as prior)	63.9	No	Learning Graph Models for Retrosynthesis Predict...	2020-06-12	-
10	MEGAN (reaction class as prior)	60.7	No	Molecule Edit Graph Attention Network: Modeling ...	2020-06-27	Code
11	GET-LT1 (reaction class as prior)	57.4	No	-	-	-
12	GET-LT2 (reaction class as prior)	56.2	No	-	-	-
13	NAG2G (reaction class unknown)	55.1	No	Node-Aligned Graph-to-Graph (NAG2G): Elevating T...	2023-09-27	Code
14	SemiRetro (reaction class unknown)	54.9	No	SemiRetro: Semi-template framework boosts deep r...	2022-02-12	-
15	MARS (reaction class unknown)	54.6	No	MARS: A Motif-based Autoregressive Model for Ret...	2022-09-27	-
16	RetroComposer (reaction class unknown)	54.4	No	RetroComposer: Composing Templates for Template-...	2021-12-20	Code
17	Chemformer-Large (reaction class unknown)	54.3	No	-	-	Code
18	O-GNN (reaction class unknown)	54.1	No	-	-	Code
19	G2GT (reaction class unknown)	54.1	No	G2GT: Retrosynthesis Prediction with Graph to Gr...	2022-04-19	Code
20	GraphRetro (reaction class unknown)	53.7	No	Learning Graph Models for Retrosynthesis Predict...	2020-06-12	-
21	Dual-TF (reaction class unknown)	53.6	No	Energy-based View of Retrosynthesis	2020-07-14	-
22	UAlign (reaction class unknown)	53.5	No	UAlign: Pushing the Limit of Template-free Retro...	2024-03-25	Code
23	Augmented Transformer (reaction class unknown)	53.5	No	State-of-the-Art Augmented NLP Transformer model...	2020-03-05	Code
24	LocalRetro (reaction class unknown)	53.4	No	-	-	Code
25	RetroSim (reaction class as prior)	52.9	No	-	-	Code
26	Graph2SMILES-D-GCN (reaction class unknown)	52.9	No	Permutation invariant graph-to-sequence model fo...	2021-10-19	Code
27	GLN	52.5	No	Retrosynthesis Prediction with Conditional Graph...	2020-01-06	Code
28	MHNreact (reaction class unknown)	51.8	No	-	-	Code
29	RetroPrime (reaction class unknown)	51.4	No	-	-	Code
30	Graph2SMILES-D-GAT (reaction class unknown)	51.2	No	Permutation invariant graph-to-sequence model fo...	2021-10-19	Code
31	G2Gs	48.9	No	A Graph to Graphs Framework for Retrosynthesis P...	2020-03-28	-
32	MEGAN (reaction class unknown)	48.1	No	Molecule Edit Graph Attention Network: Modeling ...	2020-06-27	Code
33	GET-LT1 (reaction class unknown)	44.9	No	-	-	-
34	RetroSim (reaction class unknown)	37.3	No	-	-	Code
35	Expert System (reaction class as prior)	35.2	No	Retrosynthetic reaction prediction using neural ...	2017-06-06	Code

#1NAG2G (reaction class as prior)SOTA
67.2
Top-1 accuracy· 2023-09-27
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Code
#2UAlign (reaction class as prior)
66.4
Top-1 accuracy· 2024-03-25
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Code
#3MARS (reaction class as prior)SOTA
66.2
Top-1 accuracy· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#4RetroComposer (reaction class as prior)SOTA
65.9
Top-1 accuracy· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Code
#5SemiRetro (reaction class as prior)
65.8
Top-1 accuracy· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#6O-GNN (reaction class as prior)
65.7
Top-1 accuracy
No paperCode
#7Dual-TF (reaction class as prior)SOTA
65.7
Top-1 accuracy· 2020-07-14
Energy-based View of Retrosynthesis
#8LocalRetro (reaction class as prior)
63.9
Top-1 accuracy
No paperCode
#9GraphRetro (reaction class as prior)SOTA
63.9
Top-1 accuracy· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#10MEGAN (reaction class as prior)
60.7
Top-1 accuracy· 2020-06-27
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Code
#11GET-LT1 (reaction class as prior)
57.4
Top-1 accuracy
No paper
#12GET-LT2 (reaction class as prior)
56.2
Top-1 accuracy
No paper
#13NAG2G (reaction class unknown)
55.1
Top-1 accuracy· 2023-09-27
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Code
#14SemiRetro (reaction class unknown)
54.9
Top-1 accuracy· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#15MARS (reaction class unknown)
54.6
Top-1 accuracy· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#16RetroComposer (reaction class unknown)
54.4
Top-1 accuracy· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Code
#17Chemformer-Large (reaction class unknown)
54.3
Top-1 accuracy
No paperCode
#18O-GNN (reaction class unknown)
54.1
Top-1 accuracy
No paperCode
#19G2GT (reaction class unknown)
54.1
Top-1 accuracy· 2022-04-19
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training Code
#20GraphRetro (reaction class unknown)
53.7
Top-1 accuracy· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#21Dual-TF (reaction class unknown)
53.6
Top-1 accuracy· 2020-07-14
Energy-based View of Retrosynthesis
#22UAlign (reaction class unknown)
53.5
Top-1 accuracy· 2024-03-25
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Code
#23Augmented Transformer (reaction class unknown)SOTA
53.5
Top-1 accuracy· 2020-03-05
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis Code
#24LocalRetro (reaction class unknown)
53.4
Top-1 accuracy
No paperCode
#25RetroSim (reaction class as prior)
52.9
Top-1 accuracy
No paperCode
#26Graph2SMILES-D-GCN (reaction class unknown)
52.9
Top-1 accuracy· 2021-10-19
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Code
#27GLNSOTA
52.5
Top-1 accuracy· 2020-01-06
Retrosynthesis Prediction with Conditional Graph Logic Network Code
#28MHNreact (reaction class unknown)
51.8
Top-1 accuracy
No paperCode
#29RetroPrime (reaction class unknown)
51.4
Top-1 accuracy
No paperCode
#30Graph2SMILES-D-GAT (reaction class unknown)
51.2
Top-1 accuracy· 2021-10-19
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Code
#31G2Gs
48.9
Top-1 accuracy· 2020-03-28
A Graph to Graphs Framework for Retrosynthesis Prediction
#32MEGAN (reaction class unknown)
48.1
Top-1 accuracy· 2020-06-27
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Code
#33GET-LT1 (reaction class unknown)
44.9
Top-1 accuracy
No paper
#34RetroSim (reaction class unknown)
37.3
Top-1 accuracy
No paperCode
#35Expert System (reaction class as prior)SOTA
35.2
Top-1 accuracy· 2017-06-06
Retrosynthetic reaction prediction using neural sequence-to-sequence models Code