Table 2 Post-graph-network linear layers for predicting per-atom \(\mu\) and \(\sigma\)
From: Rapid prediction of NMR spectral properties with quantified uncertainty
| \(\mu\) | \(\sigma\) | |
|---|---|---|
| Input | 2048 | 2048 |
| Linear/ReLU 2048\(\rightarrow\)128 | Linear/ReLU 2048\(\rightarrow\)128 | |
| Linear/ReLU 128\(\rightarrow\)128 | Linear/ReLU 128 \(\rightarrow\) 1 | |
| 128-residual | output \(\sigma\) | |
| 128-residual | ||
| 128-residual | ||
| Linear/ReLU 128\(\rightarrow\)128 | ||
| output \(\mu\) |