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

Wenbin Xu, Karsten Reuter, Mie Andersen. Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nat. Comput. Sci., 2(7):443-450, 2022. [doi]

Authors

Wenbin Xu

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Karsten Reuter

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Mie Andersen

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