Generative model for material property prediction

About

• Codes are related to an article: A Generative Model for Extrapolation Prediction in Materials Informatics
• https://arxiv.org/abs/2103.00157
• Predict versatile molecular properties using a generative model
• The model is robust against missing data, which will be imputed by the model.
• Better performances are obtained with extrapolating tasks than conventional models.

Some codes adopted from...

• MCFlow imputer
  • https://github.com/trevor-richardson/MCFlow
• MissForest
  • https://github.com/stekhoven/missForest
• Graph neural net
  • https://github.com/iwatobipen/playground/blob/master/GCN_chemo.ipynb
  • https://discuss.dgl.ai/t/cant-run-gcn-chemo-py-an-example-on-github/1280/2