Run on Colab¶
Want to see what THEMAP does before installing anything? Run these notebooks directly in your browser on Google Colab — no local setup needed.
| Notebook | What it covers | Runtime | Open |
|---|---|---|---|
| 5-minute quick tour | Install THEMAP, download 5 sample ChEMBL datasets, compute a 2×3 distance matrix with quick_distance, and visualise it as a heatmap. |
CPU |  |
| API deep dive | Walk through the building blocks: DatasetLoader, MoleculeFeaturizer, DatasetDistance, YAML pipelines, featurizer/metric comparison, and a PCA task landscape over 13 datasets. |
CPU | |
| OTDD deep dive | Run OTDD on the same ChEMBL assays with three featurizers (ECFP, desc2D, ChemBERTa). Compare OTDD against Euclidean/Cosine, and see why OTDD's Gaussian inner approximation rewards continuous representations and struggles with binary fingerprints. |
GPU (T4) | |
All three notebooks live in
notebooks/colab/.
The first two run end-to-end on a free Colab CPU runtime; the OTDD notebook needs
a GPU (a free T4 works) because OTDD's Wasserstein computation is GPU-bound at any
practical scale.
Tip
On Colab, select Runtime → Change runtime type → T4 GPU before running the OTDD notebook.