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. 2020 Aug 10;16(9):5685–5694. doi: 10.1021/acs.jctc.0c00580

Table 3. Error Values of the Machine Learning Approximations on the N = 2 Test Set (in kcal/mol).

  |ΔT|
graphic file with name ct0c00580_m042.jpg
model mean std max mean std max
KRR 0.0355 0.0588 0.8752 2957.85 16.00 2990.36
ext KRR 0.0002 0.0008 0.0233 0.12 0.15 2.18
ResNet 0.0483 0.2837 6.8116 6.78 11.36 223.35