200 citations · 1.2k across the 13 of their papers we have counts for
13 papers
Completeness of Atomic Structure Representations
Jigyasa Nigam, Sergey N. Pozdnyakov, Kevin K. Huguenin-Dumittan +1
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…
Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four body interactions"
Sergey N. Pozdnyakov, Michael J. Willatt, Albert P. Bartók +3
The "quasi-constant" SOAP and ACSF fingerprint manifolds recently discovered by Parsaeifard and Goedecker are a direct consequence of the presence of degenerate pairs of configurat…
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…
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…
On the Completeness of Atomic Structure Representations
Sergey N. Pozdnyakov, Michael J. Willatt, Albert P. Bartók +3
Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification an…
Path-integral dynamics of water using curvilinear centroids
George Trenins, Michael J. Willatt, Stuart C. Althorpe
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian,…