paccmann_polymer

PyTorch implementation of paccmann_polymer. Repo for the paper: On the Importance of Looking at the Manifold.

Requirements

The library itself has few dependencies (see setup.py) with loose requirements.

Create a conda environment:

conda env create -f conda.yml

Activate the environment:

conda activate paccmann_polymer

Install in editable mode for development:

pip install -e .

Install a kernel for the newly created environment:

ipython kernel install --name "paccmann_polymer"

To reproduce the experiments from the paper, check paccmann_polymer/topologically_regularized_models/experiments.