mattergraph-benchmarks
Benchmark adapters and evaluation utilities for 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_targetfor checking whether predicted intervals are calibrated. - Validation splits — stratified splitting helpers that respect composition and structure grouping.
- Matbench adapter — optional bridge to Matbench tasks. Install
matbenchseparately to enable it.
Install
pip install mattergraph-benchmarks
License
Apache-2.0
1 maintainer
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