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Duplicates of crystal structures are flooding databases, implicating repositories hosting organic, inorganic, and ...
Abstract: Graph neural networks (GNNs) have achieved considerable success in dealing with graph-structured data by the message-passing mechanism. Actually, this mechanism relies on a fundamental ...
Abstract: Graph neural networks (GNNs), as a cutting-edge technology in deep learning, perform particularly well in various tasks that process graph structure data. However, their foundation on ...