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. 2020 Dec 11;12(6):2078–2090. doi: 10.1039/d0sc04934d

Prediction performance expressed in terms of the RMSE over all the points of the binding curves, for the six classes of interactions and ρρ, ρV and VV models. For each class we also indicate the number of training samples, and the characteristic energy scale, expressed in terms of the standard deviation of the energies in the test set.

Class RMSE/eV
n train STD/eV ρρ ρV VV
CC 100 1.86 0.72 0.049 0.058
CP 200 0.379 0.25 0.074 0.092
CA 150 0.083 0.056 0.041 0.034
PP 100 0.131 0.10 0.062 0.125
PA 350 0.046 0.032 0.013 0.021
AA 950 0.063 0.026 0.004 0.006