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|
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
