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Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation.

Wenbin XuKarsten ReuterMie Andersen
Published in: Nat. Comput. Sci. (2022)
Keyphrases
  • graph representation
  • machine learning
  • graph model
  • computer science
  • supervised learning
  • adjacency matrix
  • physical processes
  • high level
  • feature vectors
  • knowledge discovery
  • text classification
  • markov chain