uv run python -m solver.benchmark

Compound Threshold

Metric Tiered Formula Accuracy Formula Accuracy FA Tier 1 (Skeleton) FA Tier 2 (Body) FA Tier 3 (Detail) F1 Score Precision Recall Mass Recovered (%) Mass Rec. Top-90% (%) Cosine Similarity Weight MAE Weight Max Error Spurious Mass (%) Residual Top-1 Accuracy

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By Config By Mix

Material Grouping

Individual By Group

Selected Metric

Distribution per Config

F1 Score – Heatmap

Material Difficulty Ranking

Which materials are hardest for solvers to identify (practical, from benchmark results)

#	Material	Category	Detection Rate	Avg Weight	GT / Det.	Most Confused With

Most Confused Material Pairs

When the GT material is missed, these spurious materials appear instead (practical)

Ground Truth Material	Confused With	Times	Confusion Rate

Similarity Groups

Materials with similar compound profiles that are theoretically hard to distinguish (from DB cosine similarity)

Most Similar Material Pairs

Highest cosine similarity between compound profiles (theoretical, from database)

#	Material A	Material B	Cosine Similarity

Individual Results

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Synthetic Mixes (Ground Truth)

Mix	# Compounds	Ground Truth Materials