Search Results for author: Jigyasa Nigam

Found 6 papers, 0 papers with code

Completeness of Atomic Structure Representations

no code implementations28 Feb 2023 Jigyasa Nigam, Sergey N. Pozdnyakov, Kevin K. Huguenin-Dumittan, Michele Ceriotti

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 and theoretical chemistry.

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

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

no code implementations24 Sep 2021 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-learning models to predict the properties associated with each structure.

Multi-scale approach for the prediction of atomic scale properties

no code implementations27 Aug 2020 Andrea Grisafi, Jigyasa Nigam, Michele Ceriotti

Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds.

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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