| --- |
| language: en |
| license: cc-by-4.0 |
| task_categories: |
| - other |
| tags: |
| - materials-science |
| - x-ray-diffraction |
| - crystallography |
| - benchmark |
| - neurips |
| --- |
| |
| # InformedXRD Benchmarks |
|
|
| This Hugging Face dataset repository hosts the NeurIPS Evaluations & Datasets artifact release associated with *InformedXRD*. |
|
|
| ## Contents |
|
|
| This dataset repo contains: |
|
|
| - the frozen `RRUFF-473` benchmark payload |
| - the frozen `RRUFF-325` benchmark payload |
| - a small reviewer subset with compact precomputed inference outputs |
| - a compact aggregate extinction-group prior for calibration |
| - manifests and metadata needed to reproduce the benchmark definition |
|
|
| It does **not** contain: |
|
|
| - training code |
| - the broader PRX archival release |
| - model checkpoints |
| - raw ICSD structures, raw diffraction records, or large synthetic training corpora |
|
|
| ## Why these benchmarks exist |
|
|
| The paper's main benchmark contribution is not raw scale. It is a reproducible, auditable evaluation surface for real PXRD symmetry classification: |
|
|
| - `RRUFF-473` retains hard real-data cases and supports broad robustness analysis |
| - `RRUFF-325` is the cleaner downstream subset used for controlled calibration and error-structure analysis |
|
|
| Both benchmarks are tied to explicit curation logic and frozen artifact manifests. |
|
|
| ## Intended use |
|
|
| These datasets are intended for: |
|
|
| - extinction-group evaluation on real powder diffraction patterns |
| - hierarchy-aware rescoring of model predictions |
| - benchmarking Top-k, prior-baseline, and stratified evaluation claims |
|
|
| The reviewer prior files contain only rounded aggregate extinction-group |
| probabilities/log-priors and seen-class flags. They do not contain raw ICSD |
| structures, formulas, atomic coordinates, raw diffraction records, or |
| per-structure records. The larger trainready corpus used to derive that |
| aggregate prior is not redistributed. |
|
|
| They are not intended as general-purpose training corpora. |
|
|
| ## Croissant metadata |
|
|
| Hugging Face auto-generates core Croissant metadata for supported dataset repos. Because this artifact is distributed primarily as HDF5 plus CSV/JSON sidecars, the release also includes a self-contained Croissant JSON-LD file with core file metadata and Responsible AI fields at `metadata/croissant_rai.jsonld`. |
|
|
| ## Companion assets |
|
|
| The associated code, manifests, and reviewer notebooks live in the separate anonymous GitHub reproducibility repo: |
|
|
| - [`neurips-ai-diffraction`](https://anonymous.4open.science/r/neurips-ai-diffraction-4A5D/README.md) |
|
|
| The associated model checkpoints live in the separate Hugging Face model repo: |
|
|
| - [`informedxrd/informedxrd-checkpoints`](https://huggingface.co/informedxrd/informedxrd-checkpoints) |
|
|
| ## Release Status |
|
|
| This repository is intended to be a frozen reviewer-facing artifact. Future |
| corrections, if any, should be versioned explicitly rather than silently |
| replacing the submitted benchmark payloads. |
|
|
