Szabolcs Góger

Accurate and Transferable Intermolecular Potential Based on Machine-Learned Molecular Electron Density

DensIP is introduced, a physics-based model of intermolecular interactions that uses machine-learned electron densities and only four universal parameters that outperforms state-of-the-art general-purpose MLFFs for long-range interactions and can be applied to molecules as large as drug ligands.