Add NeurIPS RAI provenance metadata

metadata/MANIFEST.csv

@@ -36,3 +36,4 @@ reproducibility/dataset_manifest.csv,metadata,Dataset and external-asset manifes
 results/reviewer/ext_group_priors.json,asset,Compact aggregate extinction-group prior for calibration; rounded probabilities/log-priors and seen-class flags only; no raw ICSD structures or per-structure records,authored,,
 results/reviewer/ext_group_priors.csv,asset,CSV form of compact aggregate extinction-group prior for calibration,authored,,
 results/reviewer/rruff325_precomputed_inference.json,asset,Compact precomputed RRUFF-325 inference summary for reviewer inspection,authored,,
+metadata/croissant_rai.jsonld,metadata,Self-contained Croissant JSON-LD file with core file metadata and minimal Responsible AI fields for the dataset release,authored,,

metadata/croissant_rai.jsonld

@@ -33,6 +33,7 @@
     "md5": "cr:md5",
     "parentField": "cr:parentField",
     "path": "cr:path",
+    "prov": "http://www.w3.org/ns/prov#",
     "rai": "http://mlcommons.org/croissant/RAI/",
     "recordSet": "cr:recordSet",
     "references": "cr:references",
@@ -166,6 +167,37 @@
       "sha256": "f71313941592c0cd307bac513a4ca71c378807c630d37cc922227edb469941ad"
     }
   ],
+  "prov:wasDerivedFrom": [
+    {
+      "@type": "Dataset",
+      "name": "RRUFF Project",
+      "url": "https://rruff.info/",
+      "license": "https://rruff.info/about/about_download.php"
+    },
+    {
+      "@type": "Dataset",
+      "name": "Inorganic Crystal Structure Database (ICSD)",
+      "url": "https://icsd.products.fiz-karlsruhe.de/",
+      "description": "Used only upstream to derive the compact aggregate extinction-group prior redistributed in this release; raw ICSD structures and per-structure records are not included here."
+    }
+  ],
+  "prov:wasGeneratedBy": [
+    {
+      "@type": "prov:Activity",
+      "name": "Collection",
+      "description": "The released benchmark payloads derive from experimental mineral powder X-ray diffraction records curated by the RRUFF project. The present release reuses those upstream records as a secondary evaluation dataset rather than collecting new diffraction measurements."
+    },
+    {
+      "@type": "prov:Activity",
+      "name": "Preprocessing",
+      "description": "The release applies a frozen benchmark-construction pipeline to curated upstream RRUFF records: Cu-Kα-compatible scan selection, family-coherence filtering, benchmark membership freezing, HDF5 packaging of normalized intensity arrays, and deterministic derivation of the cleaner RRUFF-325 subset from the broader RRUFF-473 benchmark surface. Reviewer examples, manifests, and compact precomputed inference summaries were exported from the same frozen benchmark definition."
+    },
+    {
+      "@type": "prov:Activity",
+      "name": "Annotation",
+      "description": "Benchmark labels are crystallographic extinction-group labels derived from curated crystal-structure metadata and canonical extinction-group mappings. Quality strata and benchmark subset membership are fixed release metadata derived from released refinement outputs and benchmark curation rules, not crowd annotations. The compact aggregate prior was generated upstream from an ICSD-derived extinction-group histogram and redistributed here only as rounded aggregate probabilities, log-priors, and seen-class flags."
+    }
+  ],
   "rai:dataCollection": "The dataset packages two frozen real powder X-ray diffraction benchmark payloads derived from curated RRUFF mineral reference patterns. RRUFF-473 retains hard real-data cases for broad robustness analysis, while RRUFF-325 is a cleaner downstream subset for controlled calibration and error-structure analysis. The release also includes a compact reviewer subset, precomputed inference artifacts, a compact aggregate extinction-group prior for calibration, and manifests documenting the benchmark definition.",
   "rai:dataCollectionType": [
     "Secondary Data analysis",
@@ -185,6 +217,7 @@
     "Python benchmark-curation and evaluation scripts from the companion public reproducibility repository.",
     "Crystallographic lookup tables and extinction-group topology assets included in the companion release metadata."
   ],
+  "rai:hasSyntheticData": false,
   "rai:dataUseCases": [
     "Evaluation of real PXRD extinction-group classification.",
     "Hierarchy-aware rescoring and error analysis for crystallographic symmetry predictions.",