J. Chem. Theory Comput. 2019

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments and Partial Charges

J. Chem. Theory Comput. 2019 MMunibas/PhysNet

Further, two new datasets are generated in order to probe the performance of ML models for describing chemical reactions, long-range interactions, and condensed phase systems.

DRUG DISCOVERY FORMATION ENERGY