200 citations · 1.2k across the 13 of their papers we have counts for
Showing 2021Show all
2 papers · 1 filter
physics.chem-ph2021★ 62 cited
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties
Jigyasa Nigam, Michael Willatt, Michele Ceriotti
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learn…
physics.chem-ph2021★ 49 cited
Efficient implementation of atom-density representations
Félix Musil, Max Veit, Alexander Goscinski +5
Physically-motivated and mathematically robust atom-centred representations of molecular structures are key to the success of modern atomistic machine learning (ML) methods. They l…