Single-step retrosynthesis on USPTO-50k

Metric: Top-10 accuracy (higher is better)

LeaderboardDataset

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Results

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#	Model↕	Top-10 accuracy▼	Extra Data	Paper	Date↕	Code
1	O-GNN (reaction class as prior)	96.9	No	-	-	Code
2	LocalRetro (reaction class as prior)	96.3	No	-	-	Code
3	UAlign (reaction class as prior)	95	No	UAlign: Pushing the Limit of Template-free Retro...	2024-03-25	Code
4	NAG2G (reaction class as prior)	93.8	No	Node-Aligned Graph-to-Graph (NAG2G): Elevating T...	2023-09-27	Code
5	MARS (reaction class as prior)	92.9	No	MARS: A Motif-based Autoregressive Model for Ret...	2022-09-27	-
6	SemiRetro (reaction class as prior)	92.8	No	SemiRetro: Semi-template framework boosts deep r...	2022-02-12	-
7	O-GNN (reaction class unknown)	92.5	No	-	-	Code
8	LocalRetro (reaction class unknown)	92.4	No	-	-	Code
9	MEGAN (reaction class as prior)	91.6	No	Molecule Edit Graph Attention Network: Modeling ...	2020-06-27	Code
10	RetroComposer (reaction class as prior)	91.5	No	RetroComposer: Composing Templates for Template-...	2021-12-20	Code
11	UAlign (reaction class unknown)	90.5	No	UAlign: Pushing the Limit of Template-free Retro...	2024-03-25	Code
12	NAG2G (reaction class unknown)	89.9	No	Node-Aligned Graph-to-Graph (NAG2G): Elevating T...	2023-09-27	Code
13	MARS (reaction class unknown)	88.5	No	MARS: A Motif-based Autoregressive Model for Ret...	2022-09-27	-
14	GraphRetro (reaction class as prior)	88.1	No	Learning Graph Models for Retrosynthesis Predict...	2020-06-12	-
15	RetroSim (reaction class as prior)	88.1	No	-	-	Code
16	MHNreact (reaction class unknown)	88.1	No	-	-	Code
17	RetroComposer (reaction class unknown)	87.7	No	RetroComposer: Composing Templates for Template-...	2021-12-20	Code
18	MEGAN (reaction class unknown)	86.1	No	Molecule Edit Graph Attention Network: Modeling ...	2020-06-27	Code
19	Dual-TF (reaction class as prior)	85.9	No	Energy-based View of Retrosynthesis	2020-07-14	-
20	Augmented Transformer (reaction class unknown)	85.7	No	State-of-the-Art Augmented NLP Transformer model...	2020-03-05	Code
21	SemiRetro (reaction class unknown)	84.1	No	SemiRetro: Semi-template framework boosts deep r...	2022-02-12	-
22	GLN	83.7	No	Retrosynthesis Prediction with Conditional Graph...	2020-01-06	Code
23	G2GT (reaction class unknown)	77.7	No	G2GT: Retrosynthesis Prediction with Graph to Gr...	2022-04-19	Code
24	GET-LT1 (reaction class as prior)	77.4	No	-	-	-
25	Dual-TF (reaction class unknown)	77	No	Energy-based View of Retrosynthesis	2020-07-14	-
26	RetroPrime (reaction class unknown)	76.1	No	-	-	Code
27	GraphRetro (reaction class unknown)	75.5	No	Learning Graph Models for Retrosynthesis Predict...	2020-06-12	-
28	G2Gs	75.5	No	A Graph to Graphs Framework for Retrosynthesis P...	2020-03-28	-
29	GET-LT2 (reaction class as prior)	74.7	No	-	-	-
30	RetroSim (reaction class unknown)	74.1	No	-	-	Code
31	Graph2SMILES-D-GAT (reaction class unknown)	73.9	No	Permutation invariant graph-to-sequence model fo...	2021-10-19	Code
32	Graph2SMILES-D-GCN (reaction class unknown)	72.9	No	Permutation invariant graph-to-sequence model fo...	2021-10-19	Code
33	GET-LT1 (reaction class unknown)	65.9	No	-	-	-
34	Expert System (reaction class as prior)	65.1	No	Retrosynthetic reaction prediction using neural ...	2017-06-06	Code
35	Chemformer-Large (reaction class unknown)	63	No	-	-	Code

#1O-GNN (reaction class as prior)
96.9
Top-10 accuracy
No paperCode
#2LocalRetro (reaction class as prior)
96.3
Top-10 accuracy
No paperCode
#3UAlign (reaction class as prior)SOTA
95
Top-10 accuracy· 2024-03-25
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Code
#4NAG2G (reaction class as prior)SOTA
93.8
Top-10 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
92.9
Top-10 accuracy· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#6SemiRetro (reaction class as prior)SOTA
92.8
Top-10 accuracy· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#7O-GNN (reaction class unknown)
92.5
Top-10 accuracy
No paperCode
#8LocalRetro (reaction class unknown)
92.4
Top-10 accuracy
No paperCode
#9MEGAN (reaction class as prior)SOTA
91.6
Top-10 accuracy· 2020-06-27
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Code
#10RetroComposer (reaction class as prior)
91.5
Top-10 accuracy· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Code
#11UAlign (reaction class unknown)
90.5
Top-10 accuracy· 2024-03-25
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Code
#12NAG2G (reaction class unknown)
89.9
Top-10 accuracy· 2023-09-27
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Code
#13MARS (reaction class unknown)
88.5
Top-10 accuracy· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#14GraphRetro (reaction class as prior)SOTA
88.1
Top-10 accuracy· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#15RetroSim (reaction class as prior)
88.1
Top-10 accuracy
No paperCode
#16MHNreact (reaction class unknown)
88.1
Top-10 accuracy
No paperCode
#17RetroComposer (reaction class unknown)
87.7
Top-10 accuracy· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Code
#18MEGAN (reaction class unknown)
86.1
Top-10 accuracy· 2020-06-27
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Code
#19Dual-TF (reaction class as prior)
85.9
Top-10 accuracy· 2020-07-14
Energy-based View of Retrosynthesis
#20Augmented Transformer (reaction class unknown)SOTA
85.7
Top-10 accuracy· 2020-03-05
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis Code
#21SemiRetro (reaction class unknown)
84.1
Top-10 accuracy· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#22GLNSOTA
83.7
Top-10 accuracy· 2020-01-06
Retrosynthesis Prediction with Conditional Graph Logic Network Code
#23G2GT (reaction class unknown)
77.7
Top-10 accuracy· 2022-04-19
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training Code
#24GET-LT1 (reaction class as prior)
77.4
Top-10 accuracy
No paper
#25Dual-TF (reaction class unknown)
77
Top-10 accuracy· 2020-07-14
Energy-based View of Retrosynthesis
#26RetroPrime (reaction class unknown)
76.1
Top-10 accuracy
No paperCode
#27GraphRetro (reaction class unknown)
75.5
Top-10 accuracy· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#28G2Gs
75.5
Top-10 accuracy· 2020-03-28
A Graph to Graphs Framework for Retrosynthesis Prediction
#29GET-LT2 (reaction class as prior)
74.7
Top-10 accuracy
No paper
#30RetroSim (reaction class unknown)
74.1
Top-10 accuracy
No paperCode
#31Graph2SMILES-D-GAT (reaction class unknown)
73.9
Top-10 accuracy· 2021-10-19
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Code
#32Graph2SMILES-D-GCN (reaction class unknown)
72.9
Top-10 accuracy· 2021-10-19
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Code
#33GET-LT1 (reaction class unknown)
65.9
Top-10 accuracy
No paper
#34Expert System (reaction class as prior)SOTA
65.1
Top-10 accuracy· 2017-06-06
Retrosynthetic reaction prediction using neural sequence-to-sequence models Code
#35Chemformer-Large (reaction class unknown)
63
Top-10 accuracy
No paperCode