Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet

@article{Breuck2021RobustMB,
  title={Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet},
  author={Pierre-Paul De Breuck and Matthew L. Evans and Gian-Marco Rignanese},
  journal={Journal of Physics: Condensed Matter},
  year={2021},
  volume={33}
}
As the number of novel data-driven approaches to material science continues to grow, it is crucial to perform consistent quality, reliability and applicability assessments of model performance. In this paper, we benchmark the Materials Optimal Descriptor Network (MODNet) method and architecture against the recently released MatBench v0.1, a curated test suite of materials datasets. MODNet is shown to outperform current leaders on 6 of the 13 tasks, while closely matching the current leaders on… 
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