ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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With massive amounts of atomic simulation data available, there is a huge opportunity to develop fast and accurate machine learning models to approximate expensive physics-based calculations. The key quantity to estimate is atomic forces, where the state-of-the-art Graph Neural Networks (GNNs) explicitly enforce basic physical constraints such as r...
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ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
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TN_cdi_proquest_journals_2497036672
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2497036672
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E-ISSN
2331-8422
