geom/explicit_h/runtime/README.md

Morph inference runtime

This source snapshot accompanies the GEOM-Drugs explicit-H release and includes the shared inference loader for the ChEMBL3D and GEOM-Drugs checkpoints published in maltefranke/morph.

Install this directory with python -m pip install .. Python >=3.11 and a compatible PyTorch 2.9 installation are required. Dependency constraints are in pyproject.toml; requirements-tested.txt records the versions used to validate the GEOM release.

from morph.inference import load_pretrained

model = load_pretrained("geom-explicit-h", epoch=50, device="cuda")
trajectories, validity, vocab, coordinate_std = model.generate(n_mols=16)

Use device="cpu" for CPU inference. Run morph models list to discover all published model names and epochs. The loader fetches a checkpoint and its matching configuration, vocabularies and distributions; no dataset is required.

See the model card for installation, sampling, hydrogen handling and checkpoint provenance.