no code implementations • 25 Aug 2023 • Kevin K. Huguenin-Dumittan, Philip Loche, Ni Haoran, Michele Ceriotti
One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality.
no code implementations • 28 Feb 2023 • Jigyasa Nigam, Sergey N. Pozdnyakov, Kevin K. Huguenin-Dumittan, Michele Ceriotti
In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical chemistry.
