Skip to main content

Table 5 Runtime comparison

From: Rapid prediction of NMR spectral properties with quantified uncertainty

Method Note Per-mol Per-nucleus
GNNa   3.6 ms 56 μs
HOSEb \({^{13}\mathrm{C}}\) 29 ms 2 ms
\({^1\mathrm{H}}\) 34 ms 4 ms
DFTc geom. opt 556 s 36 s
GIAO 256 s 16 s
  1. a GNN computes a fixed number of nuclei (64) at all times
  2. b HOSE predictions, by virtue of being a nearest-neighborhood method, take longer on larger training datasets
  3. c DFT comparison is the mean of wall-clock runtime, but this should be interpreted cautiously given the tremendous variance in number of conformers per molecule and the \(O(n^3)\) scaling