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20192026
most citedE(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

1.9k citations · 2k across the 9 of their papers we have counts for

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Showing 2021Show all

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cond-mat.stat-mech2021

Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations

Michael McEldrew, Zachary A. H. Goodwin, Nicola Molinari +3

Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical…

physics.comp-ph2021★ 1.9k cited

E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

Simon Batzner, Albert Musaelian, Lixin Sun +6

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations f…