File size: 2,882 Bytes
ca3e97f 0934d96 ca3e97f e4f0ac2 ca3e97f e4f0ac2 ca3e97f a5e83e1 ca3e97f a5e83e1 ca3e97f a5e83e1 ca3e97f eb24720 ca3e97f 6765cb4 ca3e97f 6765cb4 ca3e97f 0934d96 467887c ca3e97f e4f0ac2 ca3e97f e4f0ac2 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 | ---
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.
|