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README.md

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+---
+license: mit
+tags:
+  - chemistry
+  - quantum-chemistry
+  - dft
+  - hamiltonian
+  - equivariant
+  - flow-matching
+datasets:
+  - MD17
+language:
+  - en
+pipeline_tag: other
+---
+
+# QHFlow2 — MD17 Pre-trained Checkpoints
+
+Pre-trained checkpoints for **QHFlow2** on the **MD17** dataset.
+
+**Paper:** [High-order Equivariant Flow Matching for DFT Hamiltonian Prediction](https://arxiv.org/abs/2602.16897)
+**Authors:** Seongsu Kim, Nayoung Kim, Dongwoo Kim, Sungsoo Ahn (KAIST)
+**Venue:** NeurIPS 2025
+**Code:** [github.com/seongsukim-ml/QHFlow2](https://github.com/seongsukim-ml/QHFlow2)
+
+## Model Variants
+
+| Size | hidden_size | num_gnn_layers | Checkpoint Size |
+|------|-------------|---------------|----------------|
+| small_v2 | 64 | 3 | 313 MB |
+| middle | 128 | 3 | 975 MB |
+
+## Molecules
+
+- Ethanol
+- Malondialdehyde
+- Uracil
+
+## File Structure
+
+
+
+## Citation
+
+
+
+## License
+
+MIT