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. 2017 Nov 7;14(1):255–273. doi: 10.1021/acs.jctc.7b00779

Figure 5.

Figure 5

Mean of 256 tests of the MSE for the training set (blue line), leave-one-out cross-validation (red line), and test set (green line), increasing progressively the size of the training set. The model 12-6-1 has been used to perform the fitting. In each test the elements of the training set are selected randomly from the 160 configurations, and the remaining are used as a test set.