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USPTO

Benchmarks

Task NameDataset NameSOTA ResultTrend
RetrosynthesisUSPTO-50k Reaction type unknown (test)
Top-1 Accuracy57.2
59
Retrosynthesis predictionUSPTO-FULL (test)
Top-1 Acc63.4
59
Retrosynthetic PlanningUSPTO
Success Rate99.47
50
RetrosynthesisUSPTO-50k Reaction type known (test)
Top-1 Accuracy67.2
50
ChemistryUSPTO
Accuracy64.5
48
Retrosynthesis predictionUSPTO-50k (test)
Top-1 Accuracy99.8
39
RetrosynthesisUSPTO-50K
Top-1 Accuracy77.4
33
Retrosynthetic PlanningUSPTO-EXT (test)
Success Rate72.89
30
Retrosynthesis predictionUSPTO-50k
Top-1 Acc (Unknown)55.2
22
Chemical Reaction PredictionUSPTO50k
Accuracy (%)75.1
21
RetrosynthesisUSPTO-50k With Reaction Type
Top-1 Accuracy75.7
18
Single-step retrosynthesisUSPTO-50K (test)
Top-1 Accuracy54.3
18
RetrosynthesisUSPTO-50K unknown reaction types (test)
Top-1 Accuracy54.2
17
Retrosynthesis (reaction class not given)USPTO-50k (test)
Top-1 Acc54.6
14
RetrosynthesisUSPTO (test)
Exact Match0.536
11
Forward Reaction PredictionUSPTO (test)
Exact Match53.6
11
Retrosynthetic planningUSPTO 190 target molecules
Path Length4.78
11
Molecular Structure RecognitionUSPTO Realistic
Exact Match Accuracy92.6
10
Retrosynthetic PlanningUSPTO 190 (test)
Success Rate (N=100)96.84
10
Reagent PredictionUSPTO (test)
Exact Match12.9
9
RetrosynthesisUSPTO Retrosynthesis 50K (test)
EM43.1
8
Center identificationUSPTO-50k
Top-1 Accuracy90.2
8
Retrosynthesis predictionUSPTO-50k (40/5/5)
Top-1 Accuracy0.58
8
Retrosynthetic PlanningUSPTO route Section 5.1.2 (test)
Success Rate86.84
7
Molecular Structure RecognitionUSPTO (5719)
Accuracy93.1
6
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