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. 2020 Jun 10;120(16):8066–8129. doi: 10.1021/acs.chemrev.0c00004

Figure 25.

Figure 25

KRR to learn the Lennard-Jones (12,6) potential. We randomly sampled 80 points on the potential and then tuned the hyperparameters of the kernel and then predicted for all points. The model fails completely to model the strong repulsion due to the lack of training examples in that region.