E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
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DOI: 10.1038/s41467-022-29939-5
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- J. Thorben Frank & Oliver T. Unke & Klaus-Robert Müller & Stefan Chmiela, 2024. "A Euclidean transformer for fast and stable machine learned force fields," Nature Communications, Nature, vol. 15(1), pages 1-16, December.
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- Yusong Wang & Tong Wang & Shaoning Li & Xinheng He & Mingyu Li & Zun Wang & Nanning Zheng & Bin Shao & Tie-Yan Liu, 2024. "Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing," Nature Communications, Nature, vol. 15(1), pages 1-13, December.
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