GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets
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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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Recent years have seen the advent of molecular simulation datasets that are orders of magnitude larger and more diverse. These new datasets differ substantially in four aspects of complexity: 1. Chemical diversity (number of different elements), 2. system size (number of atoms per sample), 3. dataset size (number of data samples), and 4. domain shi...
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GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets
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TN_cdi_proquest_journals_2647909680
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2647909680
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2331-8422
