AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification.

Muhammed Shuaibi, Yuge Hu,Xiangyun Lei,Benjamin M. Comer, Matt Adams, Jacob Paras,Rui Qi Chen,Eric Musa,Joseph Musielewicz, Andrew A. Peterson,Andrew J. Medford,Zachary W. Ulissi

J. Open Source Softw.（2023）

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摘要

Shuaibi et al., (2023). AmpTorch: A Python package for scalable fingerprint-based neural network training on multi-element systems with integrated uncertainty quantification. Journal of Open Source Software, 8(87), 5035, https://doi.org/10.21105/joss.05035

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关键词

neural network training,neural network,uncertainty quantification,fingerprint-based,multi-element

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