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Spectral prediction research benchmarks · SOTA2 Research

Spectral prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

NIST [M+H]+ adduct '20 (Scaffold split)

78.8Cosine Similarity

8

Jun 30, 2026

NIST [M+H]+ adduct '20 (Random split)

0.838Cosine Similarity

8

Jun 30, 2026

NIST positive mode Scaffold 2020

0.787Cosine Similarity

6

Jun 30, 2026

NIST positive mode 2020 (Random)

82.9Cosine Similarity

6

Jun 30, 2026

NIST Positive+negative mode 20 (Scaffold)

0.785Cosine Similarity

5

Jun 30, 2026

NIST Positive+negative mode Random split 20

0.821Cosine Similarity

5

Jun 30, 2026

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