Reproducibility

Example notebooks under examples/ are illustrative. To reduce run-to-run variance when adapting them:

import numpy as np
import torch

torch.manual_seed(0)
np.random.seed(0)

Notes

• Encoding oracles in the test suite lock GraphChem behavior for a declared RDKit / GraphChem pair; they are regression anchors, not literature tables.

• Platform-specific wheels for RDKit, PyTorch, and PyTorch Geometric can still change floating-point results slightly. Prefer pinning or documenting the environment used for a published experiment.

• Dependency ranges are declared in pyproject.toml; an optional environment.yml is not required for day-to-day development.