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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