informedxrd/informedxrd-checkpoints

InformedXRD Case-Study Checkpoints

This Hugging Face model repository hosts the NeurIPS 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 (submitted epoch-6), plus the validation-selected epoch-46 checkpoint used for the paper's convergence test
• the six XRDBench architecture checkpoints (CNN10, CNN11, PatchTST, BiLSTM, BiGRU, Transformer) trained under the unchanged public SimXRD train_1 contract and rescored in extinction-group space in the paper; sha256 digests are recorded in metadata/checkpoint_sha256_manifest.csv and match the digests embedded in the released evaluation artifacts
• the matched SG-vs-EG target-comparison pair: the 230-way space-group arm and the 99-way extinction-group arm used for the target-choice study

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.