Search Results for author: Sergey Pozdnyakov

Found 3 papers, 0 papers with code

Recursive evaluation and iterative contraction of $N$-body equivariant features

no code implementations7 Jul 2020 Jigyasa Nigam, Sergey Pozdnyakov, Michele Ceriotti

While it has become clear that low-order density correlations do not provide a complete representation of an atomic environment, the exponential increase in the number of possible $N$-body invariants makes it difficult to design a concise and effective representation.

Chemical Physics

Optimal radial basis for density-based atomic representations

no code implementations18 May 2021 Alexander Goscinski, Félix Musil, Sergey Pozdnyakov, Michele Ceriotti

For each training dataset and number of basis functions, one can determine a unique basis that is optimal in this sense, and can be computed at no additional cost with respect to the primitive basis by approximating it with splines.

BIG-bench Machine Learning

Unified theory of atom-centered representations and message-passing machine-learning schemes

no code implementations3 Feb 2022 Jigyasa Nigam, Sergey Pozdnyakov, Guillaume Fraux, Michele Ceriotti

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.

BIG-bench Machine Learning

Cannot find the paper you are looking for? You can Submit a new open access paper.