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Data and model weights

Automatic download

The default loader downloads two files on first use:

  • data/chemical_spaces/enamine2310_rxn115.chemspace
  • data/trained_models/enamine2310_rxn115_202511.ckpt

The URLs and local paths come from data/trained_models/enamine2310_rxn115_202511.yml. Trigger both downloads with:

uv run python scripts/examples/projection.py --smiles "COc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1"

The loader downloads a missing file only when its corresponding remote URL is set. Existing files are reused.

Use another model configuration

Pass a local path or an HTTP(S) URL to --config:

uv run python scripts/examples/projection.py \
    --config ./data/trained_models/enamine2310_rxn115_202511.yml \
    --smiles "CCO"

For a remote configuration, AllInOneLoader first stores the YAML under data/trained_models/remote/. It then resolves the checkpoint beside that downloaded YAML and uses the chemical-space path written in the configuration.

Manual download

Files are also available in the PrexSyn data repository. Preserve the paths and filenames used by the YAML, or update checkpoint_url, chemical_space_url, and chemical_space.cache_path together.

Do not mix a checkpoint with another chemical-space cache. Building blocks and reactions are represented by their indices, so even reordered libraries are incompatible.