https://github.com/argonne-lcf/chemgraph - ChemGraph v1.0.0

This is the first stable release of ChemGraph with fully pinned software dependencies to ensure reproducibility of evaluation workflows.

Evaluation dataset is available on Zenodo: https://zenodo.org/records/15579317.

Notes

1. This release is targeted for evaluation and benchmarking.
2. Future versions will broaden dependency ranges for long-term maintenance, but this release locks versions to guarantee reproducibility.

- Jupyter Notebook
Published by tdpham2 6 months ago