Xie, Tian
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Year of Publication:2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
arXiv:2210.07237,2022
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Year of Publication:2022
Human- and machine-centred designs of molecules and materials for sustainability and decarbonization
Nature Reviews Materials,2022
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Year of Publication:2022
Examining graph neural networks for crystal structures: limitation on capturing periodicity
arXiv:2208.05039,2022
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Year of Publication:2021
Accelerating the screening of amorphous polymer electrolytes by learning to reduce random and systematic errors in molecular dynamics simulations
arXiv:2101.05339,2021