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

Table 5. Absolute Error Values for the Kinetic Energy ΔT and Its Functional Derivative (in kcal/mol) on the N = 2 Test Set, Achieved by the ResNet Model Trained on Sets of Varying Size.

  |ΔT|
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M mean std max mean std max
100 0.049 0.284 6.814 6.78 11.36 223.36
1 000 0.012 0.063 1.922 3.12 2.81 66.31
10 000 0.007 0.018 0.528 2.79 1.92 45.19
100 000 0.007 0.009 0.138 2.39 1.36 19.40