Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation

no code implementations • 28 Oct 2018 • Linfeng Zhang, De-Ye Lin, Han Wang, Roberto Car, Weinan E

An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials.

Active Learning BIG-bench Machine Learning