Free-form flows

This is the official PyTorch implementation for our papers:

1. Free-form flows: Make Any Architecture a Normalizing Flow on full-dimensional normalizing flows:

   @inproceedings{draxler2024freeform,
       title = {{Free-form flows: Make Any Architecture a Normalizing Flow}},
       author = {Draxler, Felix and Sorrenson, Peter and Zimmermann, Lea and Rousselot, Armand and Köthe, Ullrich},
       booktitle = {International Conference on Artificial Intelligence and Statistics},
       year = {2024}
   }

2. Lifting Architectural Constraints of Injective Flows on learning a manifold and the distribution on it jointly:

   @inproceedings{sorrenson2024lifting,
       title = {{Lifting Architectural Constraints of Injective Flows}},
       booktitle = {International {{Conference}} on {{Learning Representations}}},
       author = {Sorrenson, Peter and Draxler, Felix and Rousselot, Armand and Hummerich, Sander and Zimmermann, Lea and Köthe, Ullrich},
       year = {2024}
   }

3. Learning Distributions on Manifolds with Free-form Flows on learning distributions on a known manifold:

   @article{sorrenson2023learning,
       title = {Learning Distributions on Manifolds with Free-form Flows},
       author = {Sorrenson, Peter and Draxler, Felix and Rousselot, Armand and Hummerich, Sander and Köthe, Ullrich},
       journal = {arXiv preprint arXiv:2312.09852},
       year = {2023}
   }

Installation

Options:

1. Install via pip and use our package.
2. Copy the loss script with PyTorch as the only dependency to train in your own setup.

Install via pip

The following will install our package along with all of its dependencies:

git clone https://github.com/vislearn/FFF.git
cd FFF
pip install -r requirements.txt
pip install .

In the last line, use pip install -e . if you want to edit the code.

Then you can import the package via

import fff

Copy fff/loss.py into your project

If you do not want to add our fff package as a dependency, but still want to use the FFF or FIF loss function, you can copy the fff/loss.py file into your own project. It does not have any dependencies except for PyTorch.

Basic usage

Train your architecture

import torch
import fff.loss as loss


class FreeFormFlow(torch.nn.Module):
    def __init__(self):
        super().__init__()
        self.encoder = torch.nn.Sequential(...)
        self.decoder = torch.nn.Sequential(...)


model = FreeFormFlow()
optim = ...
data_loader = ...
n_epochs = ...
beta = ...

for epoch in range(n_epochs):
    for batch in data_loader:
        optim.zero_grad()
        loss = loss.fff_loss(batch, model.encoder, model.decoder, beta)
        loss.backward()
        optim.step()

Reproduce our experiments

All training configurations from our papers can be found in the configs/(fff|fif) directories.

Our training framework is built on lightning-trainable, a configuration wrapper around PyTorch Lightning. There is no main.py, but you can train all our models via the lightning_trainable.launcher.fit module. For example, to train the Boltzmann generator on DW4:

python -m lightning_trainable.launcher.fit configs/fff/dw4.yaml --name '{data_set[name]}'

This will create a new directory lightning_logs/dw4/. You can monitor the run via tensorboard:

tensorboard --logdir lightning_logs

When training has finished, you can import the model via

import fff

model = fff.FreeFormFlow.load_from_checkpoint(
    'lightning_logs/dw4/version_0/checkpoints/last.ckpt'
)

If you want to overwrite the default parameters, you can add key=value-pairs after the config file:

python -m lightning_trainable.launcher.fit configs/fff/dw4.yaml batch_size=128 loss_weights.noisy_reconstruction=20 --name '{data_set[name]}'

Known issues

Training with $E(n)$-GNNs is sometimes unstable. This is usually caught with an assertion in a later step and training is stopped. In almost all cases, training can be stably resumed from the last epoch checkpoint by passing the --continue-from [CHECKPOINT] flag to the training, such as:

python -m lightning_trainable.launcher.fit configs/fff/dw4.yaml --name '{data_set[name]}' --continue-from lightning_logs/dw4/version_0/checkpoints/last.ckpt

This reloads the entire training state (model state, optim state, epoch, etc.) from the checkpoint and continues training from there.

Setup your own training

Start with the config file in configs/(fff|fif) that fits your needs best and modify it. For custom data sets, add the data set to fff.data.