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Retrosynthesis prediction research benchmarks · SOTA2 Research

Retrosynthesis prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

USPTO-FULL (test)

RetroDiT (Orac. RC)

63.4Top-1 Acc

66

Jun 16, 2026

USPTO-50k (test)

99.8Top-1 Accuracy

48

Jun 16, 2026

55.2Top-1 Acc (Unknown)

22

Feb 26, 2026

ORDerly in-distribution (test)

52.6Exact@1

17

Mar 16, 2026

Chemformer Large

91.3Top-1 Acc

17

Feb 26, 2026

USPTO-50k (40/5/5)

0.58Top-1 Accuracy

8

Feb 26, 2026

Rare Atom/Token Evaluation (hard instances)

43Exact Match @ 1

4

Mar 16, 2026

Rare Template Evaluation (hard instances)

14Exact Match (Top-1)

4

Mar 16, 2026

USPTO-50k (45/5)

58.5Top-1 Accuracy

3

Feb 26, 2026

Popular datasets

USPTO USPTO-MIT ORDerly Rare Template Evaluation Rare Atom/Token Evaluation

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