Molekulare Konfigurationsprobenahme

Details

Veröffentlichungs-Nr.

EP4749626

Anmeldetag

26. November 2024

Veröffentlichung

27. Mai 2026

Rechtsraum

EP

Abstract

The invention relates to a method (100) for finding possible configurations of a molecule, comprising iteratively executing an episode comprising: - determining (102) configurations of the molecule from a starting configuration; - determining (106) a reward for each determined configuration, by, at each episode: optimizing (106-2) a target network (TN), from configurations already determined, to achieve a predefined goal, optimizing (106-4) the predictor network (PN), from configurations already determined, to try to replicate an output of the target network (TN), and for each configuration of the current episode, calculating (106-6) the reward from a comparison of the output of the optimized target network (TN) and an output of the optimized predicator network (PN); and - selecting (108) the configuration with the highest novelty reward as the starting configuration for the next episode.

Anmelder

Firmen

Université de Lorraine
Centre National de la Recherche Scientifique
Wiczew, Daniel

Land

🇫🇷 Frankreich