Theory of Symmetry-Aware Positional Encoding for Large Supercell Simulations with GNNs

iamrp.net-dUtA-1791491023-i563152499 1791491023 Institute for Advanced Materials Research Press info@iamrp.net Institute for Advanced Materials Research Press Journal of Computational and Data-Driven Materials Engineering J. Comput. Data-Driven Mater. Eng. 3149-9368 2024 3 2 Theory of Symmetry-Aware Positional Encoding for Large Supercell Simulations with GNNs Omar Khalid Sara Nadeem Bilal Farooq Hina Saeed 2024 10.68159/i563152499 https://iamrp.net/pub/journal/2/article/i563152499 Park Y, Kim J, Hwang S, Han S. Scalable parallel algorithm for graph neural network interatomic potentials in molecular dynamics simulations. J Chem Theory Comput. 2024;20(11):4857-68. 10.1021/acs.jctc.4c00190 Gasteiger J, Becker F, Günnemann S. GemNet: Universal directional graph neural networks for molecules. Adv Neural Inf Process Syst. 2021;34:6790-802. 10.5555/3540261.3540781 Gasteiger J, Groß J, Günnemann S. 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