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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
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
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
Chemical Reaction PredictionUSPTO50k
Accuracy (%)20
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
Reaction outcome predictionUSPTO 480k mixed
Top-1 Acc91.3
6
Structure elucidation from NMR spectraUSPTO
Top-1 Accuracy81.57
5
Reaction PredictionUSPTO-480k canonical (test)
Latency (s)8.5
5
Retrosynthetic PlanningUSPTO
Route Length6.33
5
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