kermt-embed

Extract per-molecule embeddings from any encoder-bearing KERMT checkpoint. Use a local checkpoint or optionally download a pinned Hugging Face model bundle using HF_TOKEN if configured. Run containerized embedding extraction and write model bundles, per-readout .npy embeddings, canonical SMILES, and validity arrays to user-selected host directories.

Install

KitScout test notes

Not tested by KitScout yet. When our harness runs it, pros, cons and the tasks we tried appear here, with the date and evidence.

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