Table 4 Test set results for pooling methods including weighted average pooling for HOMO energy prediction on QM7b.

From: Modelling local and general quantum mechanical properties with attention-based pooling

QM7b

SchNet

Task (level of theory)

Sum

WA

ABP

HOMO (GW)

3.311 ± 0.190

2.951 ± 0.112

2.342 ± 0.037

HOMO (PBE0)

3.039 ± 0.131

2.748 ± 0.174

2.022 ± 0.055

HOMO (ZINDO/s)

2.639 ± 0.191

2.353 ± 0.163

1.678 ± 0.046

  1. Test MAE for the QM7b dataset (HOMO energies) including WA pooling, which does not use pre-computed orbital coefficients (best MAEs and table headers in bold). The energy unit is meV.
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