How simple can you make MD?

This is the code for this paper.

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:

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 paper on how to get the QCML dataset in array_record format.