Welcome to modnet’s documentation!

modnet is a Python (3.8+) package implementing the Material Optimal Descriptor Network (MODNet). It is a supervised machine learning framework for learning material properties from either the composition or crystal structure. The framework is well suited for limited datasets and can be used for learning multiple properties together by using joint transfer learning.

This repository also contains two pretrained models that can be used for predicting the refractive index and vibrational thermodynamics from any crystal structure.

See the MODNet papers and repositories below for more details:

  • Machine learning materials properties for small datasets, De Breuck et al. (2020), arXiv:2004.14766.

  • Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet, De Breuck et al. (2021), arXiv:2102.02263.

  • Matbench benchmarking data repository: ml-evs/modnet-matbench.


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