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10/28/2021
Generalizability of density functionals learned from differentiable programming on weakly correlated spin-polarized systems
Kohn-Sham regularizer (KSR) is a machine learning approach that optimize...
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09/17/2020
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics
Including prior knowledge is important for effective machine learning mo...
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09/09/2016
By-passing the Kohn-Sham equations with machine learning
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme o...
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01/16/2015
Understanding Kernel Ridge Regression: Common behaviors from simple functions to density functionals
Accurate approximations to density functionals have recently been obtain...
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04/04/2014
Understanding Machine-learned Density Functionals
Kernel ridge regression is used to approximate the kinetic energy of non...
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06/07/2013
Orbital-free Bond Breaking via Machine Learning
Machine learning is used to approximate the kinetic energy of one dimens...
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12/22/2011