MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model
Paper • 2607.23607 • Published
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MS-GPT 100M pretraining corpus
This repository contains the molecule-only pretraining corpus released with MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model.
The released metadata reports 100,007,359 molecule records, 4,096 fingerprint bits, and 9,413 excluded InChIKeys. The corpus is accompanied by formula vectors and formula-group metadata.
| File | Description |
|---|---|
data.arrow |
Molecule pretraining records |
formula_vecs.npy |
Formula vectors |
formula_groups.pkl |
Formula-group metadata |
meta.json |
Corpus construction statistics |
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
The authors confirmed that this processed corpus retains the upstream Apache-2.0 license in GitHub issue #1.
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