kermt-embed

Extract per-molecule embeddings from any encoder-bearing KERMT checkpoint (grover_base / cmim / hybrid / finetuned). Writes one .npy per readout type (atom_from_atom, bond_from_atom, atom_from_bond, bond_from_bond) plus canonical_smiles.npy and validity.npy. Calls task/extract_embeddings.py (which featurizes SMILES on the fly — no pre-computed features need…

Independent GitHub snapshot · Automated classification · Original documentation governs