Trainingsvorrichtung, Schätzvorrichtung, Trainingsverfahren, Schätzverfahren und Programm

Details

Veröffentlichungs-Nr.

EP4760728

Anmeldetag

27. März 2025

Veröffentlichung

2. Oktober 2025

Rechtsraum

EP

Abstract

The present disclosure is designed to improve the accuracy of total energy estimation by neural network potential (NNP). An aspect of the present disclosure provides a learning apparatus including a control unit to carry out learning of an estimation model which is a mathematical model for energy estimation of an analysis target atom based on an evaluation target feature quantity indicating a first sum to a u-th sum, wherein the u-th sum is a sum of a three-dimensional (3D) wave function representing a u-th atomic orbital of the evaluation target atom located in a system including one or more atoms in descending order of occupied energy potential, and a 3D wave function of a u-th atomic orbital of each of other atoms in the system within a predetermined range of distances from the evaluation target in descending order of occupied energy potential, wherein in the learning, the estimation model is updated to reduce a difference between the sum of results of executing the estimation model for each atom in the system and the energy of the system estimated by density functional theory.

Anmelder

Firma

LG Energy Solution, Ltd.

Land

🇰🇷 Südkorea