Additionally, we introduce two chemistry-informed regularization terms in the loss function to improve the prediction of dihedrals and partial charges (Equation ). The first regularization term applies L1 regularization to the periodic dihedral stiffnesses in order to sparsify to few torsional periodicties. The improvement of explored configurational space for flexible molecules due to the inclusion of this regularization is further explained in Supporting Information Section 2. The charge regularization (L q ) is composed of two terms (Equation ), the first of which regularizes the partial charges towards the average DFT electron density-partitioned point charges per atom type in the training data geometries.