Positive and Unlabeled Materials Machine Learning
PUMML is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
machine-learning semi-supervised-learning materials informatics physics chemistry materials-science research code library paper
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Details

  • Construct a dataset of materials with quantum mechanical simulations using high-performance computing resources.
  • Develop a semi-supervised ML model to predict a "synthesizability" score for materials.
  • Identify most interesting materials with high synthesizability for laboratory experiments.

Don't forget to tag @ncfrey in your comment.

Authors
University of Pennsylvania Materials Science PhD candidate. https://about.me/ncfrey
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