README.md

---
license: mit
configs:
- config_name: gnps_random
  default: true
  data_files:
  - split: train
    path: "GNPS/random/train.csv"
  - split: validation
    path: "GNPS/random/valid.csv"
  - split: test
    path: "GNPS/random/test.csv"
- config_name: gnps_scaffold
  data_files:
  - split: train
    path: "GNPS/scaffold/train.csv"
  - split: validation
    path: "GNPS/scaffold/valid.csv"
  - split: test
    path: "GNPS/scaffold/test.csv"
- config_name: mist_canopus_split_0
  data_files:
  - split: train
    path: "MIST_canopus/split_0/train_0.csv"
  - split: validation
    path: "MIST_canopus/split_0/val_0.csv"
  - split: test
    path: "MIST_canopus/split_0/test_0.csv"
- config_name: mist_canopus_split_1
  data_files:
  - split: train
    path: "MIST_canopus/split_1/train_1.csv"
  - split: validation
    path: "MIST_canopus/split_1/val_1.csv"
  - split: test
    path: "MIST_canopus/split_1/test_1.csv"
- config_name: mist_canopus_split_2
  data_files:
  - split: train
    path: "MIST_canopus/split_2/train_2.csv"
  - split: validation
    path: "MIST_canopus/split_2/val_2.csv"
  - split: test
    path: "MIST_canopus/split_2/test_2.csv"
- config_name: massbank_scaffold
  data_files:
  - split: train
    path: "MassBank/scaffold/train.csv"
  - split: validation
    path: "MassBank/scaffold/valid.csv"
  - split: test
    path: "MassBank/scaffold/test.csv"
- config_name: massspecgym
  data_files:
  - split: train
    path: "MassSpecGym/MassSpecGym_train.csv"
  - split: validation
    path: "MassSpecGym/MassSpecGym_valid.csv"
  - split: test
    path: "MassSpecGym/MassSpecGym_test.csv"
---

# NeurIPS 2026 mass spectrometry dataset

This repository was prepared automatically for Hugging Face Datasets.

## Available configs

- `gnps_random`
- `gnps_scaffold`
- `mist_canopus_split_0`
- `mist_canopus_split_1`
- `mist_canopus_split_2`
- `massbank_scaffold`
- `massspecgym`

## Usage

```python
from datasets import load_dataset

ds = load_dataset("your-username/your-dataset-name", "gnps_random")
```

Replace the repo id and config name as needed.

## Notes

- `valid` and `val` files are mapped to the Hugging Face `validation` split.
- `.DS_Store` files are ignored.