Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties

1 code implementation • 14 Oct 2022 • Zeren Shui, Daniel S. Karls, Mingjian Wen, Ilia A. Nikiforov, Ellad B. Tadmor, George Karypis

In recent years, neural network (NN)-based potentials trained on quantum mechanical (DFT-labeled) data have emerged as a more accurate alternative to conventional EIPs.

Drug Discovery Transfer Learning +1