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README.md
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license:
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pretty_name: UltraMS benchmark assets
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Inputs for reproducing the [UltraMS spectral-property and molecular-identification benchmarks](https://github.com/Dsadd4/UltraMS/tree/main/benchmarks).
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`spectral_properties/
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The benchmark instructions in the GitHub repository give the download and evaluation commands.
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license: other
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pretty_name: UltraMS benchmark assets
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Inputs for reproducing the [UltraMS spectral-property and molecular-identification benchmarks](https://github.com/Dsadd4/UltraMS/tree/main/benchmarks).
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`spectral_properties/masked_peak_reconstruction.pt` is the checkpoint used by the masked-peak-reconstruction evaluation. It is a benchmark-specific weight, separate from the three [released UltraMS models](https://huggingface.co/collections/dsadd4/ultrams-6ab4cfaa860cbbd1f9a6b9b6).
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The benchmark instructions in the GitHub repository give the download and evaluation commands.
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## Sources and licenses
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The UltraMS checkpoint weights are released under Apache-2.0. The `spectral_properties/peak_neighbors/` files are derived from [MSnLib spectral libraries](https://zenodo.org/records/11163380), released under CC BY 4.0, by selecting 10,000 spectra, adding MAGMa fragment annotations, and extracting UltraMS and DreaMS peak embeddings. Credit the MSnLib authors and cite the original dataset when reusing these derived data.
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