README.md

---
language:
- en
task_categories:
- text-generation
- feature-extraction
tags:
- chemistry
- nmr
- smiles
- molecules
- spectroscopy
pretty_name: SA-MolNMR Experimental Dataset
size_categories:
- 1M<n<10M
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train.parquet
  - split: validation
    path: data/validation.parquet
  - split: test
    path: data/test.parquet
---

# SA-MolNMR Experimental Dataset

This dataset contains processed experimental molecular NMR records. Each example includes a SMILES string, molecular formula, atom count, and tokenized NMR input containing both proton NMR and carbon NMR data.

## Dataset Details

The dataset is organized into train, validation, and test splits:

| Split | Examples |
|---|---:|
| Train | 937,022 |
| Validation | 117,035 |
| Test | 117,205 |
| Total | 1,171,262 |

The train, validation, and test splits contain no overlapping `id` or `smiles` values.

## Features

Each row contains the following fields:

| Field | Type | Description |
|---|---|---|
| `id` | integer | Unique example identifier. |
| `smiles` | string | Molecular structure represented as a SMILES string. |
| `atom_count` | integer | Number of atoms in the molecule. |
| `molecular_formula` | string | Molecular formula. |
| `tokenized_input` | string | JSON string containing both `1HNMR` and `13CNMR`. |
| `nmr_1h` | string | JSON string containing the proton NMR peak list. |
| `nmr_13c` | string | JSON string containing the carbon NMR chemical shifts. |

The `1HNMR` field is represented as a list of peaks. Each peak follows this structure:

```text
[chemical_shift, range_or_uncertainty, multiplicity, integration, coupling_constants]
```

The `13CNMR` field is represented as a list of carbon chemical shifts.

## Example

```json
{
  "id": 503800,
  "smiles": "CN1C(=O)C2(C)Cc3ccccc3C2(CC(=O)c2ccc(Br)cc2)c2ccccc21",
  "atom_count": 52,
  "molecular_formula": "C26H22BrNO2",
  "tokenized_input": "{\"1HNMR\": [[7.635, 0.0, \"m\", \"3H\", []]], \"13CNMR\": [196.3, 173.3, 147.7]}",
  "nmr_1h": "[[7.635, 0.0, \"m\", \"3H\", []]]",
  "nmr_13c": "[196.3, 173.3, 147.7]"
}
```

## Intended Uses

This dataset can be used for molecular representation learning, NMR-conditioned molecular modeling, structure elucidation, and related cheminformatics tasks.

## Data Statistics

Across the dataset:

- `tokenized_input` is valid JSON for all examples.
- Every example contains both `1HNMR` and `13CNMR`.
- There are no missing values in the core fields.
- The average molecule contains about 42 atoms.
- The average example contains about 9 proton NMR peaks and 15 carbon NMR shifts.

## License

Please specify the license before using or redistributing this dataset.