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Pubs.acs.org/JCTCArticleLearning Conductance: Gaussian Process Regression for Molecular
Electronics
Michael Definer, * Marc Philipp Was, Habitat Zhang, Make Muck, Jonny Propped, Ignacio Franco,
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How to fill out gaussian process regression for
01
Define the kernel function to measure the similarity between data points.
02
Input training data points with corresponding outputs.
03
Compute the covariance matrix of the training data points using the kernel function.
04
Add a small diagonal noise term to the covariance matrix to make it invertible.
05
Calculate the mean vector and the covariance matrix for the predictive distribution.
06
Predict the output for the test data points using the mean vector and covariance matrix.
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