README.md

metadata

library_name: pytorch
tags:
  - exafs
  - xafs
  - materials-science
  - spectroscopy
  - regression
  - moment
base_model: AutonLab/MOMENT-1-small
datasets:
  - INnoVerRaL/llm4exafs-training-data
private: true

LLM4EXAFS Baseline Checkpoint

Private release candidate for the baseline model used in the manuscript Learning Local Structural Parameters from EXAFS Spectra Using a Pretrained Transformer.

The model predicts first-shell mean bond length and coordination number from EXAFS spectra. This checkpoint is the baseline MOMENT-1-small + EXAFS + CORAL + energy-embedding run.

Files

• model.safetensors: model-state-only export from checkpoints/baseline_seed_3407/best.pth.
• checksums.json: file size and SHA-256 digest for the uploaded checkpoint.

Provenance

• Local source checkpoint: checkpoints/baseline_seed_3407/best.pth
• Exported format: safetensors
• Export scope: model_state only, without optimizer or scheduler state
• Best validation objective stored in checkpoint: 0.0582

This is a private draft upload. Public release metadata, citation, and DOI should be updated after the manuscript data and claims are frozen.