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 |
- a GNN computes a fixed number of nuclei (64) at all times
- b HOSE predictions, by virtue of being a nearest-neighborhood method, take longer on larger training datasets
- 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