• Corpus ID: 222090831

Persistent homology advances interpretable machine learning for nanoporous materials

  title={Persistent homology advances interpretable machine learning for nanoporous materials},
  author={Aditi S. Krishnapriyan and Joseph H. Montoya and Jens S. Hummelsh{\o}j and Dmitriy Morozov},
Machine learning for nanoporous materials design and discovery has emerged as a promising alternative to more time-consuming experiments and simulations. The challenge with this approach is the selection of features that enable universal and interpretable materials representations across multiple prediction tasks. We use persistent homology to construct holistic representations of the materials structure. We show that these representations can also be augmented with other generic features such… 

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