High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning.

Wed, 01 Jan 2020 00:00:00 +0100

Oliver T. Unke , Debasish Koner , Sarbani Patra, Silvan Käser, Markus Meuwly :
High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning. Mach. Learn. Sci. Technol. 1(1): 13001 (2020)