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ewald summation

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graph neural network (2) long-range interaction (2) molecular graph (2) potential energy surface (1) energy prediction (1) neural atom (1) message passing neural network (1) drug discovery (1)

Papers

Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel ICLR 2024 Ewald-based Long-Range Message Passing for Molecular Graphs ICML 2023