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pretty_name: MET-dateset
tags:
- chemistry
- molecular-property-prediction
- 3d-molecules
- lmdb
---
# MET-dateset
LMDB dataset release for the MET project:
**Integrating equivariant architectures and charge supervision for data-efficient molecular property prediction**
## Links
- Paper DOI: https://doi.org/10.1039/D5ME00173K
- GitHub repository: https://github.com/mint258/MET
- Intended Hugging Face dataset page: https://huggingface.co/datasets/Mint258/MET-dateset
## Contents
This upload contains single-file LMDB datasets prepared for the MET codebase.
### QM9
- `QM9/full_database.lmdb`
- `QM9/train_valid_database.lmdb`
- `QM9/test_database.lmdb`
### QM7
- `QM7/full_database.lmdb`
- `QM7/train_database_300.lmdb`
- `QM7/test_database.lmdb`
## Record Format
Each LMDB record stores the molecular graph and associated labels used by MET. The per-record payload includes:
- `z`: atomic numbers
- `pos`: 3D atomic coordinates
- `y`: main supervised target used by the corresponding pipeline
- `scalar_props`: graph-level scalar properties when available
- `filename`: source molecule identifier
- `chiral_inchi`: stored molecule identifier string when available
Metadata entries are also included, such as `__meta__/property_names`.
### QM9 Graph-Level Properties
`rot_A`, `rot_B`, `rot_C`, `dipole`, `polarizability`, `HOMO_energy`, `LUMO_energy`, `gap`, `R2`, `zpve`, `U0`, `U298`, `H298`, `G298`, `Cv`
### QM7 Graph-Level Properties
`atomization_energy`
## Intended Local Layout
After download, place the files into the MET repository like this:
```text
data/
QM7/
full_database.lmdb
train_database_300.lmdb
test_database.lmdb
QM9/
full_database.lmdb
train_valid_database.lmdb
test_database.lmdb
```
## Usage with MET
Example pretraining command:
```bash
python pretrain/training_charge_model.py \
--data_root data/QM9/train_valid_database.lmdb \
--save_path pretrained_ckpt/best_model_dim128_reproduced.pth
```
Example evaluation command:
```bash
python pretrain/charge_predict.py \
--checkpoint_path pretrained_ckpt/best_model_dim128.pth \
--test_data_root data/QM9/test_database.lmdb
```
## Notes
- These LMDB files are derived from the local QM7 and QM9 inputs used by the MET repository.
- Downstream fine-tuning in MET still supports plain-file inputs such as `xyz` directories, manifests, and CSV files with SMILES.
- This dataset card is prepared for manual upload to Hugging Face.
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