https://github.com/mx-e/simple-md
https://github.com/mx-e/simple-md
Last synced: 8 days ago
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- Host: GitHub
- URL: https://github.com/mx-e/simple-md
- Owner: mx-e
- Created: 2024-11-26T09:43:25.000Z (about 1 year ago)
- Default Branch: main
- Last Pushed: 2025-03-17T15:59:48.000Z (10 months ago)
- Last Synced: 2025-03-17T16:48:03.002Z (10 months ago)
- Language: Python
- Size: 57.4 MB
- Stars: 5
- Watchers: 4
- Forks: 2
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# How simple can you make MD?
This is the code for [this paper](https://arxiv.org/abs/2503.01431).
## How to run
This code is written to run on a slurm cluster. It also runs elsewhere but there will be differences.
Before running build the singularity container:
```bash
apptainer build --nv container.sif container.def
```
You can then run a script using, for instance:
```
apptainer run --nv container.sif python ./scripts/train.py
```
Make sure you bind the needed directories (data etc.)
To override parameters use hydra CLI syntax, e.g.:
```
apptainer run --nv container.sif python ./scripts/train.py train.lr=0.0001 train.total_steps=100000
```
### QCML Data
See [this](https://www.nature.com/articles/s41597-025-04720-7) paper on how to get the QCML dataset in array_record format.