• Corpus ID: 239009759

Active learning and molecular dynamics simulations to find high melting temperature alloys

  title={Active learning and molecular dynamics simulations to find high melting temperature alloys},
  author={David E. Farache and Juan C. Verduzco and Zachary D McClure and Saaketh Desai and Alejandro Strachan},
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical experiments or physics-based simulations. However, the latter efforts have been mostly limited to the use of electronic structure calculations and properties that can be obtained at the unit cell level and with negligible noise. We couple AL with molecular… 


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