Single-step retrosynthesis on USPTO-50k

Metric: Top-3 accuracy (higher is better)

LeaderboardDataset

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Results

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#	Model↕	Top-3 accuracy▼	Extra Data	Paper	Date↕	Code
1	O-GNN (reaction class as prior)	87.7	No	-	-	Code
2	UAlign (reaction class as prior)	86.7	No	UAlign: Pushing the Limit of Template-free Retro...	2024-03-25	Code
3	NAG2G (reaction class as prior)	86.4	No	Node-Aligned Graph-to-Graph (NAG2G): Elevating T...	2023-09-27	Code
4	LocalRetro (reaction class as prior)	86.1	No	-	-	Code
5	MARS (reaction class as prior)	85.8	No	MARS: A Motif-based Autoregressive Model for Ret...	2022-09-27	-
6	RetroComposer (reaction class as prior)	85.8	No	RetroComposer: Composing Templates for Template-...	2021-12-20	Code
7	SemiRetro (reaction class as prior)	85.7	No	SemiRetro: Semi-template framework boosts deep r...	2022-02-12	-
8	MEGAN (reaction class as prior)	82	No	Molecule Edit Graph Attention Network: Modeling ...	2020-06-27	Code
9	Dual-TF (reaction class as prior)	81.9	No	Energy-based View of Retrosynthesis	2020-07-14	-
10	GraphRetro (reaction class as prior)	81.5	No	Learning Graph Models for Retrosynthesis Predict...	2020-06-12	-
11	O-GNN (reaction class unknown)	77.7	No	-	-	Code
12	LocalRetro (reaction class unknown)	77.5	No	-	-	Code
13	UAlign (reaction class unknown)	77.3	No	UAlign: Pushing the Limit of Template-free Retro...	2024-03-25	Code
14	RetroComposer (reaction class unknown)	77.2	No	RetroComposer: Composing Templates for Template-...	2021-12-20	Code
15	NAG2G (reaction class unknown)	76.9	No	Node-Aligned Graph-to-Graph (NAG2G): Elevating T...	2023-09-27	Code
16	MARS (reaction class unknown)	76.4	No	MARS: A Motif-based Autoregressive Model for Ret...	2022-09-27	-
17	SemiRetro (reaction class unknown)	75.3	No	SemiRetro: Semi-template framework boosts deep r...	2022-02-12	-
18	MHNreact (reaction class unknown)	74.6	No	-	-	Code
19	RetroSim (reaction class as prior)	73.8	No	-	-	Code
20	GET-LT1 (reaction class as prior)	71.3	No	-	-	-
21	RetroPrime (reaction class unknown)	70.8	No	-	-	Code
22	Dual-TF (reaction class unknown)	70.7	No	Energy-based View of Retrosynthesis	2020-07-14	-
23	MEGAN (reaction class unknown)	70.7	No	Molecule Edit Graph Attention Network: Modeling ...	2020-06-27	Code
24	G2GT (reaction class unknown)	69.9	No	G2GT: Retrosynthesis Prediction with Graph to Gr...	2022-04-19	Code
25	GET-LT2 (reaction class as prior)	69.4	No	-	-	-
26	GLN	69	No	Retrosynthesis Prediction with Conditional Graph...	2020-01-06	Code
27	GraphRetro (reaction class unknown)	68.3	No	Learning Graph Models for Retrosynthesis Predict...	2020-06-12	-
28	G2Gs	67.6	No	A Graph to Graphs Framework for Retrosynthesis P...	2020-03-28	-
29	Graph2SMILES-D-GCN (reaction class unknown)	66.5	No	Permutation invariant graph-to-sequence model fo...	2021-10-19	Code
30	Graph2SMILES-D-GAT (reaction class unknown)	66.3	No	Permutation invariant graph-to-sequence model fo...	2021-10-19	Code
31	GET-LT1 (reaction class unknown)	58.8	No	-	-	-
32	RetroSim (reaction class unknown)	54.7	No	-	-	Code
33	Expert System (reaction class as prior)	52.3	No	Retrosynthetic reaction prediction using neural ...	2017-06-06	Code

#1O-GNN (reaction class as prior)
87.7
Top-3 accuracy
No paperCode
#2UAlign (reaction class as prior)SOTA
86.7
Top-3 accuracy· 2024-03-25
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Code
#3NAG2G (reaction class as prior)SOTA
86.4
Top-3 accuracy· 2023-09-27
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Code
#4LocalRetro (reaction class as prior)
86.1
Top-3 accuracy
No paperCode
#5MARS (reaction class as prior)
85.8
Top-3 accuracy· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#6RetroComposer (reaction class as prior)SOTA
85.8
Top-3 accuracy· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Code
#7SemiRetro (reaction class as prior)
85.7
Top-3 accuracy· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#8MEGAN (reaction class as prior)SOTA
82
Top-3 accuracy· 2020-06-27
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Code
#9Dual-TF (reaction class as prior)
81.9
Top-3 accuracy· 2020-07-14
Energy-based View of Retrosynthesis
#10GraphRetro (reaction class as prior)SOTA
81.5
Top-3 accuracy· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#11O-GNN (reaction class unknown)
77.7
Top-3 accuracy
No paperCode
#12LocalRetro (reaction class unknown)
77.5
Top-3 accuracy
No paperCode
#13UAlign (reaction class unknown)
77.3
Top-3 accuracy· 2024-03-25
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Code
#14RetroComposer (reaction class unknown)
77.2
Top-3 accuracy· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Code
#15NAG2G (reaction class unknown)
76.9
Top-3 accuracy· 2023-09-27
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Code
#16MARS (reaction class unknown)
76.4
Top-3 accuracy· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#17SemiRetro (reaction class unknown)
75.3
Top-3 accuracy· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#18MHNreact (reaction class unknown)
74.6
Top-3 accuracy
No paperCode
#19RetroSim (reaction class as prior)
73.8
Top-3 accuracy
No paperCode
#20GET-LT1 (reaction class as prior)
71.3
Top-3 accuracy
No paper
#21RetroPrime (reaction class unknown)
70.8
Top-3 accuracy
No paperCode
#22Dual-TF (reaction class unknown)
70.7
Top-3 accuracy· 2020-07-14
Energy-based View of Retrosynthesis
#23MEGAN (reaction class unknown)
70.7
Top-3 accuracy· 2020-06-27
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Code
#24G2GT (reaction class unknown)
69.9
Top-3 accuracy· 2022-04-19
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training Code
#25GET-LT2 (reaction class as prior)
69.4
Top-3 accuracy
No paper
#26GLNSOTA
69
Top-3 accuracy· 2020-01-06
Retrosynthesis Prediction with Conditional Graph Logic Network Code
#27GraphRetro (reaction class unknown)
68.3
Top-3 accuracy· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#28G2Gs
67.6
Top-3 accuracy· 2020-03-28
A Graph to Graphs Framework for Retrosynthesis Prediction
#29Graph2SMILES-D-GCN (reaction class unknown)
66.5
Top-3 accuracy· 2021-10-19
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Code
#30Graph2SMILES-D-GAT (reaction class unknown)
66.3
Top-3 accuracy· 2021-10-19
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Code
#31GET-LT1 (reaction class unknown)
58.8
Top-3 accuracy
No paper
#32RetroSim (reaction class unknown)
54.7
Top-3 accuracy
No paperCode
#33Expert System (reaction class as prior)SOTA
52.3
Top-3 accuracy· 2017-06-06
Retrosynthetic reaction prediction using neural sequence-to-sequence models Code