Search Results for author: Sergey Pozdnyakov

Found 2 papers, 0 papers with code

Optimal radial basis for density-based atomic representations

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

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation.

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

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