Person
Sergey Pozdnyakov
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Related publications (7)
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Unified theory of atom-centered representations and message-passing machine-learning schemes
Michele Ceriotti, Guillaume André Jean Fraux, Sergey Pozdnyakov, Jigyasa Nigam
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...
AIP Publishing2022Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)]
Michele Ceriotti, Sergey Pozdnyakov, Michael John Willatt
The "quasi-constant " smooth overlap of atomic position and atom-centered symmetry function fingerprint manifolds recently discovered by Parsaeifard and Goedecker [J. Chem. Phys. 156, 034302 (2022)] are closely related to the degenerate pairs of configurat ...
AIP Publishing2022Incompleteness of graph neural networks for points clouds in three dimensions
Michele Ceriotti, Sergey Pozdnyakov
Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e. there exist graphs that ...
IOP Publishing Ltd2022