Deep generative model for the inverse design of Van der Waals heterostructures

Deep generative model for the inverse design of Van der Waals heterostructures

Abstract This study proposes ConditionCDVAE+, a crystal diffusion variational autoencoder (CDVAE) based deep generative model for inverse design of van der Waals (vdW) heterostructures. To address the challenges of traditional experimental methods relying on trial-and-error and existing models strug...

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Bibliographic Details
Main Authors: Shikun Gao, Qinyuan Huang, Chen Huang, Cheng Li, Kaihao Liu, Baisheng Sa, Yadong Yu, Dezhen Xue, Zhe Liu, Mengyan Dai
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-025-06432-9
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