• Corpus ID: 232076168

Active learning based generative design for the discovery of wide bandgap materials

  title={Active learning based generative design for the discovery of wide bandgap materials},
  author={Rui Xin and Edirisuriya M. D. Siriwardane and Yuqi Song and Yong Zhao and Steph-Yves M. Louis and Alireza Nasiri and Jianjun Hu},
Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and Materials Project is extremely limited and consists of just a tiny portion of the vast chemical design space. Herein we present an active generative inverse design method that combines active learning with a deep variational autoencoder neural network and a… 

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