/sparse-cheml

Molecular-property prediction with sparsity

Primary LanguagePythonMIT LicenseMIT

sparse-cheml

Teaser

Repository for Molecular-Property Prediction with Sparsity. Contains the Python package and scripts for replicating experiments.

Installation

conda env create -f environment.yml
conda activate smiles-gpt
pip install git+https://github.com/sanjaradylov/sparse-cheml.git  # This package
pip install requirements_solvers.txt  # To reproduce the experiments with examples/run.py
pip install requirements_test.txt  # To run tests

Citation

https://doi.org/10.26434/chemrxiv-2022-g7mfn