nielsr/MS-GPT-Posterior-Adapter-MassSpecGym
Updated • 67
Datasets:
identifier listlengths 1 784 | formula stringlengths 5 17 | smiles listlengths 1 784 | inchikey listlengths 1 784 | precursor_mz listlengths 1 784 | adduct listlengths 1 784 | collision_energy listlengths 1 784 | peak_formula listlengths 1 784 |
|---|---|---|---|---|---|---|---|
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"[M+H]+",
"[M+H]+",
"[M+H]+",
"[M+H]+",
"[M+H]+",
"[M+H]+",
"[M+H]+",
"[M+... | [
null,
null,
null,
null,
null,
null,
null,
null,
null,
null,
null,
null,
null,
null,
null,
null,
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null,
null,
null,
null,
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null,
null,
null,
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null,
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null,
null
] | [
{
"formula": [
"C6HNO2",
"C7H8O2",
"C7H4NO2",
"C8H7NO2",
"C8H9NO2",
"C8H4NO3",
"C9H3NO4",
"C10H8N2O3",
"C10H8NO4"
],
"formula_mass_no_adduct": [
119.00072479248047,
124.05242919921875,
134.02420043945312,
149.0476837158203,
... |
[
"MassSpecGymID0396830"
] | C10H10N2O6 | [
"COC1=C(C(=C(C=C1)OC)[N+](=O)[O-])/C=C/[N+](=O)[O-]"
] | [
"PSBWJWZJTFUALX"
] | [
255.061
] | [
"[M+H]+"
] | [
null
] | [
{
"formula": [
"C5H2",
"C5H4",
"C2HNO2",
"C6H6",
"C5H5N",
"C5H6N",
"C4H4O2",
"C6H5N",
"C6H6N",
"C6H7N",
"C6H6O",
"C7H5N",
"C7H4O",
"C6H3NO",
"C7H7N",
"C6H4NO",
"C7H6O",
"C6H3O2",
"C6H5NO",
"C6... |
["MassSpecGymID0012383","MassSpecGymID0012384","MassSpecGymID0012391","MassSpecGymID0012392","MassSp(...TRUNCATED) | C10H10N4O | ["CC1=NN=C(C(=O)N1N)C2=CC=CC=C2","CC1=NN=C(C(=O)N1N)C2=CC=CC=C2","CC1=NN=C(C(=O)N1N)C2=CC=CC=C2","CC(...TRUNCATED) | ["VHCNQEUWZYOAEV","VHCNQEUWZYOAEV","VHCNQEUWZYOAEV","VHCNQEUWZYOAEV","VHCNQEUWZYOAEV","VHCNQEUWZYOAE(...TRUNCATED) | [203.0927,203.0927,203.0927,203.0927,203.0927,203.0927,203.0927,203.0927,203.0927,203.0927,203.0927,(...TRUNCATED) | ["[M+H]+","[M+H]+","[M+H]+","[M+H]+","[M+H]+","[M+H]+","[M+H]+","[M+H]+","[M+H]+","[M+H]+","[M+H]+",(...TRUNCATED) | [20.0,30.0,40.0,40.0,30.0,20.0,35.0,14.216489,24.371124,14.216489,36.556686,18.278343,12.185562,6.09(...TRUNCATED) | [{"formula":["C7H4N2","C7H6N2","C9H7N","C7H7N3","C8H4N2O","C9H7N3","C9H9N3","C9H10N4","C10H7N3O","C1(...TRUNCATED) |
End of preview. Expand in Data Studio
MS-GPT MassSpecGym benchmark data
This repository contains the MassSpecGym benchmark files and labels released with MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model.
Provenance and attribution
These files are mirrored from the authors' released MS-GPT asset bundle with their explicit authorization.
- Original repository: https://github.com/VIKI623/MS-GPT
- Author's Hugging Face profile: https://huggingface.co/viki623
- Paper: https://huggingface.co/papers/2607.23607
- arXiv: https://arxiv.org/abs/2607.23607
These are MS-GPT's preprocessed files derived from the public MassSpecGym dataset, released with the MassSpecGym paper and reference implementation. MassSpecGym is distributed under the MIT license; that upstream license and attribution are retained here.
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