Table · dataset · 2024
MassSpecGym
Listed in Hugging Face Datasets
Description
MassSpecGym provides a dataset and benchmark for the discovery and identification of new molecules from tandem mass spectrometry (MS/MS) spectra. The provided challenges abstract the process of scientific discovery of new molecules from biological and environmental samples into well-defined machine learning problems. Papers MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery (2025): Paper Link MassSpecGym: A benchmark for… See the full description on the dataset page: huggingface.co/datasets/roman-bushuiev/MassSpecGym.
Links
Where it is published
- Hugging Face dataset page huggingface.co/datasets/roman-bushuiev/MassSpecGym ↗
landing page · from Hugging Face
Documentation and papers
- arXiv:2606.19624 arxiv.org/abs/2606.19624 ↗
publication · from Hugging Face
- arXiv:2410.23326 arxiv.org/abs/2410.23326 ↗
publication · from Hugging Face
Catalogue records · 1
- Hub API huggingface.co/api/datasets/roman-bushuiev/MassSpecGym ↗
metadata API · from Hugging Face
Topics
- From keywords
- Chemistry · Computer Science & AI · Mass spectrometry
- Inferred from text
- Analytical chemistry 70%
Provenance · 1 source records, 14 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Hugging Face Datasets | roman-bushuiev/MassSpecGym | 13 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Hugging Face | connector:huggingface@1.0.0 | /gated |
| concepts[field].anzsrc:group:3401 | enrichment · Hugging Face | taxonomy-embedding@1.1.0 | title+keywords+description (70%) |
| concepts[field].local:field:chemistry | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['chemistry'] |
| concepts[field].local:field:computer-science-ai | mapping · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[modality].hf_modality:tabular | source · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[modality].hf_modality:text | source · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[modality].local:modality:mass-spectrometry | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['mass-spectrometry'] |
| concepts[task].hf_task:other | source · Hugging Face | connector:huggingface@1.0.0 | /tags[task_categories:*] |
| created_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| description | source · Hugging Face | connector:huggingface@1.0.0 | /description |
| license | source · Hugging Face | connector:huggingface@1.0.0 | /tags[license:*] |
| publication_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| title | source · Hugging Face | connector:huggingface@1.0.0 | /id |
| updated_date | source · Hugging Face | connector:huggingface@1.0.0 |