Configuration

MolMS predictor with ChemBERTa embedder (FlexMS)

MolMS predictor with ChemBERTa embedder; no settings beyond its name are recorded.

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Evaluations and results

1 evaluation · 2 results. Different protocols are not a single leaderboard.

Protocol: FlexMS molecule-to-spectrum prediction on MassSpecGym, embedder-predictor grid (Table 2) · Dataset: MassSpecGym (FlexMS spectrum prediction)

Sorted by Jensen shannon similarity (test split; bin resolution not stated in the caption) (higher is better). The best value in each column is highlighted. Decimals are rounded for display; each value links to the printed value and its source.

Tested configuration	Jensen shannon similarity (test split; bin resolution not stated in the caption)	Spectrum cosine similarity (test split; bin resolution not stated in the caption)
MolMS predictor with ChemBERTa embedder (FlexMS)Evaluation	0.436	0.233

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Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: MolMS predictor with ChemBERTa embedder (FlexMS)	Protocol: FlexMS molecule-to-spectrum prediction on MassSpecGym, embedder-predictor grid (Table 2) Dataset: MassSpecGym (FlexMS spectrum prediction)	0.436 Jensen shannon similarity (test split; bin resolution not stated in the caption) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Independent external evaluation · Source checked Methods, coverage and source MolMS with ChemBERTa on MassSpecGym spectrum prediction lit20261011-zhong2026-protocol-t2-massspecgym Aggregation: Not reported FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction · Table 2 section 'Jensen-Shannon Similarity (JS Sim)', row 'MolMS', column 'CBTa'
Configuration: MolMS predictor with ChemBERTa embedder (FlexMS)	Protocol: FlexMS molecule-to-spectrum prediction on MassSpecGym, embedder-predictor grid (Table 2) Dataset: MassSpecGym (FlexMS spectrum prediction)	0.233 Spectrum cosine similarity (test split; bin resolution not stated in the caption) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible	Independent external evaluation · Source checked Methods, coverage and source MolMS with ChemBERTa on MassSpecGym spectrum prediction lit20261011-zhong2026-protocol-t2-massspecgym Aggregation: Not reported FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction · Table 2 section 'Cosine Similarity (Cos Sim)', row 'MolMS', column 'CBTa'

Source checking is not independent reproduction. Release 2026-10-23-5347695500ed.

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Evidence

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Claims, original sources and review scope · Release 2026-10-23-5347695500ed
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Sources and history

Release 2026-10-23-5347695500ed · Record review: source checked

1 source record and release history

FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction · Original source · arXiv 2602.22822v4 (v1 submitted 2026-02-26; v4 dated 2026-06-24 on the PDF)

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Technical metadata and extraction receipts

Stable ID: lit20261011-zhong2026-config-molms-cbta

areas: metabolomics
contexts: research
method types: foundation_model
reported name: MolMS predictor with ChemBERTa embedder (FlexMS)
foundation model eligible: true
version: Trained by the benchmark authors in FlexMS
configuration: embedder: ChemBERTa; predictor: MolMS
source locator: Table 2 row 'MolMS', column 'CBTa'; caption abbreviations
missing metadata: checkpoint: reason: unreported
provenance note: MolMS predictor with ChemBERTa embedder (FlexMS) as run in the cited comparison.

Related records

configuration of: MolMS
system: MolMS with ChemBERTa on MassSpecGym spectrum prediction

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