Smooth Normalizing Flows

Install

• Download data (follow instructions in ./bgmol/bgmol/data/README.md).
• conda env create -f condaenv.yml
• conda activate smooth_normalizing_flows
• pip install nflows
• cd bgflow && python setup.py install && cd -
• cd bgmol && python setup.py install && cd -
• cd bgforces && python setup.py install && cd -

Experiments

2D Toy Examples

See notebooks in the experiment_toy2d directory.

Alanine Dipeptide examples

Training is done via the train.py script in the experiment_ala2 directory. Call python train.py --help to see the available options.

The plotting and analysis uses checkpoint files written by the train.py script. In each notebook, the CHECKPOINT variable has to be set to the checkpoint path.

MD simulations with flows are run with the simulate.ipynb notebook in the experiment_ala2 directory.

Runtime of Multi-Bin Biscection

To generate the commands for all tests:

cd experiment_runtime
python submit.py