Verfahren und Vorrichtung mit Datenerzeugung zum Trainieren eines Mlff-Modells

Details

Veröffentlichungs-Nr.

EP4765134

Anmeldetag

14. August 2025

Veröffentlichung

24. Juni 2026

Rechtsraum

EP

Abstract

A method and apparatus for generating data for training a machine-learning force field (MLFF) model are provided. The method of generating data for training the MLFF model includes generating product information based on received reactant information, generating labeled training data based on a density functional theory (DFT) calculation of the product information, identifying outlier data from verification data, based on an inference result of the verification data by the MLFF model trained based on the training data, and updating the training data based on the outlier data.

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Firma

Samsung Electronics Co., Ltd

Land

🇰🇷 Südkorea