LoGAN: local generative adversarial network for novel structure prediction

The efficient generation and filtering of candidate structures for new materials is becoming increasingly important as starting points for computational studies. In this work, we introduce an approach to Wasserstein generative adversarial networks for predicting unique crystal and molecular structur...

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Bibliographic Details

Published in:	Machine Learning: Science and Technology
Main Authors:	Péter Kovács, Esther Heid, Jasper De Landsheere, Georg K H Madsen
Format:	Article
Language:	English
Published:	IOP Publishing 2024-01-01
Subjects:	WGAN structure prediction local descriptors
Online Access:	https://doi.org/10.1088/2632-2153/ad7a4d