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Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.
Florbela Pereira
Kaixia Xiao
Diogo A. R. S. Latino
Chengcheng Wu
Qing-You Zhang
João Aires-de-Sousa
Published in:
J. Chem. Inf. Model. (2017)
Keyphrases
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machine learning methods
machine learning
machine learning algorithms
ensemble methods
machine learning approaches
statistical methods
theoretical basis
general theory
learned knowledge
graph cuts
theoretical framework
data sets
learning algorithm
computational model
energy minimization
density function