---
license: bsd-3-clause
---

# PET MAD Explorer - an exploration tool for PET-MAD features using Sketch-Map projection

The model can be downloaded directly from Hugging Face and loaded for use with PyTorch.

## List of available models

- PET MAD Explorer v1.0 (latest)
       
## Downloading the Model

To download the model, you can use `wget` or `curl` to download the model checkpoint directly from the Hugging Face repository.

```bash
wget https://huggingface.co/lab-cosmo/pet-mad-explorer/resolve/main/pet-mad-explorer-latest.ckpt
```

## Usage

You can use PET-MAD last-layer features together with a pre-trained sketch-map dimensionality reduction to obtain 2D and 3D representations of a dataset, e.g. to identify structural or chemical motifs. This can be used as a stand-alone feature builder, or combined with the [chemiscope viewer](https://chemiscope.org) to generate an interactive visualization. 

```python
import ase.io
import chemiscope
from pet_mad.explore import PETMADFeaturizer

featurizer = PETMADFeaturizer(version="latest")

# Load structures
frames = ase.io.read("dataset.xyz", ":")

# You can just compute features
features = featurizer(frames, None)

# Or create an interactive visualization in a Jupyter notebook
chemiscope.explore(
    frames,
    featurize=featurizer
)
```

## Changelog

- v1.0 - Initial PET MAD Explorer model