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Single-step retrosynthesis
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USPTO-50k
Single-step retrosynthesis on USPTO-50k
Metric: Top-1 accuracy (higher is better)
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Top-1 accuracy (best first)
Top-1 accuracy (worst first)
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Date (oldest first)
Model name (A→Z)
#
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
#1
NAG2G (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
#2
UAlign (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
#3
MARS (reaction class as prior)
SOTA
66.2
Top-1 accuracy
· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#4
RetroComposer (reaction class as prior)
SOTA
65.9
Top-1 accuracy
· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
Code
#5
SemiRetro (reaction class as prior)
65.8
Top-1 accuracy
· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#6
O-GNN (reaction class as prior)
65.7
Top-1 accuracy
No paper
Code
#7
Dual-TF (reaction class as prior)
SOTA
65.7
Top-1 accuracy
· 2020-07-14
Energy-based View of Retrosynthesis
#8
LocalRetro (reaction class as prior)
63.9
Top-1 accuracy
No paper
Code
#9
GraphRetro (reaction class as prior)
SOTA
63.9
Top-1 accuracy
· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#10
MEGAN (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
#11
GET-LT1 (reaction class as prior)
57.4
Top-1 accuracy
No paper
#12
GET-LT2 (reaction class as prior)
56.2
Top-1 accuracy
No paper
#13
NAG2G (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
#14
SemiRetro (reaction class unknown)
54.9
Top-1 accuracy
· 2022-02-12
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
#15
MARS (reaction class unknown)
54.6
Top-1 accuracy
· 2022-09-27
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
#16
RetroComposer (reaction class unknown)
54.4
Top-1 accuracy
· 2021-12-20
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
Code
#17
Chemformer-Large (reaction class unknown)
54.3
Top-1 accuracy
No paper
Code
#18
O-GNN (reaction class unknown)
54.1
Top-1 accuracy
No paper
Code
#19
G2GT (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
#20
GraphRetro (reaction class unknown)
53.7
Top-1 accuracy
· 2020-06-12
Learning Graph Models for Retrosynthesis Prediction
#21
Dual-TF (reaction class unknown)
53.6
Top-1 accuracy
· 2020-07-14
Energy-based View of Retrosynthesis
#22
UAlign (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
#23
Augmented 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
#24
LocalRetro (reaction class unknown)
53.4
Top-1 accuracy
No paper
Code
#25
RetroSim (reaction class as prior)
52.9
Top-1 accuracy
No paper
Code
#26
Graph2SMILES-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
#27
GLN
SOTA
52.5
Top-1 accuracy
· 2020-01-06
Retrosynthesis Prediction with Conditional Graph Logic Network
Code
#28
MHNreact (reaction class unknown)
51.8
Top-1 accuracy
No paper
Code
#29
RetroPrime (reaction class unknown)
51.4
Top-1 accuracy
No paper
Code
#30
Graph2SMILES-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
#31
G2Gs
48.9
Top-1 accuracy
· 2020-03-28
A Graph to Graphs Framework for Retrosynthesis Prediction
#32
MEGAN (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
#33
GET-LT1 (reaction class unknown)
44.9
Top-1 accuracy
No paper
#34
RetroSim (reaction class unknown)
37.3
Top-1 accuracy
No paper
Code
#35
Expert System (reaction class as prior)
SOTA
35.2
Top-1 accuracy
· 2017-06-06
Retrosynthetic reaction prediction using neural sequence-to-sequence models
Code