Metadata-Version: 2.4
Name: mattergraph-benchmarks
Version: 0.1.1
Summary: Benchmark adapters and evaluation utilities for MatterGraph.
Project-URL: Homepage, https://github.com/cyrusmo/MatterGraph
Project-URL: Repository, https://github.com/cyrusmo/MatterGraph
Project-URL: Issues, https://github.com/cyrusmo/MatterGraph/issues
Project-URL: Changelog, https://github.com/cyrusmo/MatterGraph/blob/main/CHANGELOG.md
Author: MatterGraph contributors
License-Expression: Apache-2.0
Keywords: benchmarks,machine-learning,matbench,materials-science,uncertainty
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.10
Requires-Dist: httpx
Requires-Dist: mattergraph-core~=0.1.1
Requires-Dist: numpy>=1.24
Requires-Dist: pandas>=2.0
Requires-Dist: pymatgen>=2024.1.1
Requires-Dist: scikit-learn>=1.3
Description-Content-Type: text/markdown

# mattergraph-benchmarks

Benchmark adapters and evaluation utilities for [MatterGraph](https://github.com/cyrusmo/MatterGraph).

## What's in here

- **Discovery metrics** — ranking-quality measures (nDCG and friends) for screening workflows, where what matters is whether good candidates surface near the top.
- **Uncertainty** — `coverage_at_target` for checking whether predicted intervals are calibrated.
- **Validation splits** — stratified splitting helpers that respect composition and structure grouping.
- **Matbench adapter** — optional bridge to [Matbench](https://matbench.materialsproject.org/) tasks. Install `matbench` separately to enable it.
- **Structure-intent gates** — sealed-split overlap checks, optional-SFT triggers, strict release
  thresholds, and the human-request publication/consent contract for the Grounded Explorer.

## Install

```bash
pip install mattergraph-benchmarks
```

## License

Apache-2.0
