REPRESENTING ATOMIC STRUCTURES AS A GAUSSIAN PROCESS
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United States of America Patent
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May 16, 2024
app pub date -
Nov 15, 2022
filing date -
Nov 15, 2022
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Abstract
A method for representing atomic structures as Gaussian processes is described. The method includes mapping a crystal structure of chemical elements in a real space, in which atoms of the chemical elements are represented in a unit cell. The method also includes learning, by a machine learning model, a 3D embedding of each of the chemical elements in the real space according to the mapping of the crystal structure of the chemical elements. The method further includes training the machine learning model according to a representation of the atoms of the chemical elements in the unit cell based on the mapping of the crystal structure of the chemical elements. The method also includes predicting a material property corresponding to a point within the real space.
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