Optimal radial basis for density-based atomic representations

نویسندگان

چکیده

The input of almost every machine learning algorithm targeting the properties matter at atomic scale involves a transformation list Cartesian coordinates into more symmetric representation. Many most popular representations can be seen as an expansion symmetrized correlations atom density, and differ mainly by choice basis. Considerable effort has been dedicated to optimization basis set, typically driven heuristic considerations on behavior regression target. Here we take different, unsupervised viewpoint, aiming determine that encodes in compact way possible structural information is relevant for dataset hand. For each training number functions, one unique optimal this sense, computed no additional cost with respect primitive approximating it splines. We demonstrate construction yields are accurate computationally efficient, particularly when constructing correspond high-body order correlations. present examples involve both molecular condensed-phase machine-learning models.

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0057229