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. 2023 Dec 4;63(24):7642–7654. doi: 10.1021/acs.jcim.3c01226

Table 1. Test Set Energy within Threshold (EwT, %) for Models Trained on all of tmQM_wB97MVa.

  energy within threshold (EwT, %)
training % SchNet PaiNN SpinConv GemNet-T
20 3.2 3.7 5.1 5.6
40 4.0 7.3 7.1 8.9
60 4.0 10.2 8.8 11.9
80 4.9 12.6 8.6 11.6
a

EwT improves with more training data, and GemNet-T is generally the best-performing model.