Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation
Wenbin Xu, Karsten Reuter, Mie Andersen
Topics & Concepts
Representation (politics)GraphComputer scienceArtificial intelligenceTheoretical computer scienceLawPolitical sciencePoliticsMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics