Physical biases improve performance of structure-based binding affinity models

Repository to host data and code for our manuscript on physical biases in structure-based ML models for drug discovery.

Prereqs for running this repo are:

1. Install drugforge-ml and mtenn (both available on conda-forge)
2. Install the included paper_exp_utils:

cd paper_exp_utils
pip install .

Scripts for the relevant experiments are in the appropriately named subdirectories in scripts/.

The data to run the analyses presented in this paper are/will be available on Zenodo.