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Identifying the fragment structure of the organic compounds by deeply learning the original NMR data
We preprocess the raw NMR spectrum and extract key characteristic features by using two different methodologies, called equidistant sampling and peak sampling for subsequent substructure pattern recognition; meanwhile may provide the alternative strategy to address the imbalance issue of the NMR dataset frequently encountered in dataset collection of statistical modeling and establish two conventional SVM and KNN models to assess the capability of two feature selection, respectively.
Finite difference method for inhomogeneous fractional Dirichlet problem
Based on this splitting, we respectively discretize the one- and two-dimensional integral fractional Laplacian with the inhomogeneous Dirichlet boundary condition and give the corresponding truncation errors with the help of the interpolation estimate.
Numerical Analysis Numerical Analysis
