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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_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 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

pip install mattergraph-benchmarks

License

Apache-2.0

Metadata

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