README.md

metadata

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

The associated benchmark payloads live in the separate Hugging Face dataset repo:

• 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.