---
language:
- en
tags:
- chemistry
- quantum-chemistry
- dft
- hamiltonian
- flow-matching
- qhflow
---

# QHFlow — original checkpoints

This repository mirrors all **10 original QHFlow checkpoints** from the
[`_qhflow1` Google Drive collection](https://drive.google.com/drive/folders/1JHOSegLBjsdQo3NZCw-3DguhuLpknzwB).
The original file names, folder structure, and checkpoint bytes are preserved.
The collection contains **4 QH9**, **3 MD17**, and **3 rMD17** checkpoints
(5,351,745,377 bytes in total).

These are the original QHFlow models. QHFlow2 checkpoints are available separately:
[QH9](https://huggingface.co/ksusu/QHFlow2-QH9),
[MD17](https://huggingface.co/ksusu/QHFlow2-MD17), and
[rMD17](https://huggingface.co/ksusu/QHFlow2-rMD17).

## Files

The source uses the historical folder name `qm9/` for its **QH9** checkpoints;
this name is retained for traceability. In that folder, `geo` denotes the
QH9Dynamic geometry split. No model sizes or training configurations are
inferred from checkpoint filenames.

| Original directory | Checkpoint | Size (MB, decimal) |
|---|---|---:|
| `md17/ethanol` | [weights-epoch=39-val_loss=0.00.ckpt](md17/ethanol/weights-epoch=39-val_loss=0.00.ckpt) | 580.84 |
| `md17/malondialdehyde` | [weights-epoch=39-val_loss=0.00.ckpt](md17/malondialdehyde/weights-epoch=39-val_loss=0.00.ckpt) | 580.84 |
| `md17/uracil` | [weights-epoch=39-val_loss=0.00.ckpt](md17/uracil/weights-epoch=39-val_loss=0.00.ckpt) | 580.84 |
| `qm9/QH9Dynamic-300k-geo` | [weights-epoch=33-val_loss=0.0000000.ckpt](qm9/QH9Dynamic-300k-geo/weights-epoch=33-val_loss=0.0000000.ckpt) | 331.35 |
| `qm9/QH9Dynamic-300k-mol` | [weights-epoch=32-val_loss=0.0000000.ckpt](qm9/QH9Dynamic-300k-mol/weights-epoch=32-val_loss=0.0000000.ckpt) | 331.35 |
| `qm9/QH9Stable-random` | [weights-epoch=78-val_loss=0.0000000.ckpt](qm9/QH9Stable-random/weights-epoch=78-val_loss=0.0000000.ckpt) | 331.35 |
| `qm9/QH9Stable-size_ood` | [weights-epoch=78-val_loss=0.0000000.ckpt](qm9/QH9Stable-size_ood/weights-epoch=78-val_loss=0.0000000.ckpt) | 331.35 |
| `rmd17/rmd-aspirin` | [weights-epoch=39-val_loss=0.0000000.ckpt](rmd17/rmd-aspirin/weights-epoch=39-val_loss=0.0000000.ckpt) | 761.28 |
| `rmd17/rmd-naphthalene` | [weights-epoch=39-val_loss=0.0000000.ckpt](rmd17/rmd-naphthalene/weights-epoch=39-val_loss=0.0000000.ckpt) | 761.28 |
| `rmd17/rmd-salicylic_acid` | [weights-epoch=39-val_loss=0.0000000.ckpt](rmd17/rmd-salicylic_acid/weights-epoch=39-val_loss=0.0000000.ckpt) | 761.28 |

## Download

```python
from huggingface_hub import hf_hub_download

checkpoint = hf_hub_download(
    repo_id="ksusu/QHFlow1",
    filename="qm9/QH9Stable-random/weights-epoch=78-val_loss=0.0000000.ckpt",
)
```

Use the original QHFlow architecture and dataset-specific configuration to load
these checkpoints. This mirror does not convert them to QHFlow2 or provide
new evaluation results.

## Provenance and integrity

[`checkpoint-manifest.json`](checkpoint-manifest.json) records every source
Drive file ID, URL, byte count, and SHA-256 digest.
[`SHA256SUMS`](SHA256SUMS) provides the checkpoint checksums.
Downloaded file sizes were checked against Drive metadata and all PyTorch ZIP
archive CRCs were verified without deserializing the checkpoints. Uploaded
weights are verified against the Hugging Face LFS SHA-256 digests.

The source folder contains checkpoint files only; it supplies no separate
license document or configuration files. This mirror adds no new license terms.