2 papers
cond-mat.mtrl-sci2026
Ab initio parametrization of distributed polarizable force fields
Felix Post, Jean-Philip Filling, Toulik Maitra +3
Polarizable force fields offer superior transferability and accuracy compared to classical force fields, enabling access to electronic response properties such as refractive index…
cs.LG2025
Direct Molecular Polarizability Prediction with SO(3) Equivariant Local Frame GNNs
Jean Philip Filling, Felix Post, Michael Wand +1
We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focu…