---
language: en
license: mit
library_name: pytorch
tags:
  - materials-science
  - x-ray-diffraction
  - crystallography
  - evaluation
  - neurips
---

# InformedXRD Case-Study Checkpoints

This Hugging Face model repository hosts the NeurIPS Evaluations & Datasets artifact release checkpoints associated with *InformedXRD*.

## Contents

This model repo contains only the checkpoints needed to reproduce the paper's evaluation case studies:

- four ViT case-study checkpoints total, including the final mixed champion,
  Stage-2c and PO comparison checkpoints, and the legacy replay-era baseline
- one 1D residual CNN control checkpoint

It does **not** contain:

- the full companion-paper checkpoint archive
- training code snapshots
- benchmark HDF5 payloads

## Recommended filenames

The staged CNN control checkpoint has been renamed to a neutral, paper-facing artifact name:

- `pxrd_cnn_control_checkpoint.pt`

The remaining ViT filenames are kept as-is for now because they align with the existing public checkpoint manifest and reviewer notebooks.

## Intended use

These checkpoints are intended for:

- re-running the NeurIPS evaluation protocol on `RRUFF-473` and `RRUFF-325`
- validating the hierarchy-aware error metric
- validating the prior-baseline and stratified-analysis claims

They are not intended as generic pretrained models for production PXRD workflows.

## Provenance

The CNN control belongs to the validated in-house Vista lineage documented in:

- `docs/review_notes/cnn_rruff325_identification_2026-04-29.md` in the private repo

The ViT checkpoints correspond to the released case-study models enumerated in the public checkpoint manifest.

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 benchmark payloads live in the separate Hugging Face dataset repo:

- [`informedxrd/informedxrd-benchmarks`](https://huggingface.co/datasets/informedxrd/informedxrd-benchmarks)

## 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 checkpoints.