Reachability is not enough: Diagnosing long-range behavior in GNNs
Organizations: UiT The Arctic University of Norway · NORCE Norwegian Research Centre
Abstract
Graph neural networks (GNNs) are often called long-range because their architecture can connect distant nodes, but this does not show whether they use distant information correctly. We introduce a framework that measures how strongly inputs at each graph distance affect predictions and separates limitations due to architecture, finite approximation, training, and numerical execution. Our analysis shows that local message-passing can spread influence slowly, so a finite implementation may rely mainly on nearby inputs even when the ideal computation uses the whole graph. We also explain why mathematically equivalent filters can differ in how easily they are learned and how reliably they run. Across controlled tasks, models with similar architectural reach use distant information very differently, while low average error can hide failures on distant interactions. Together, these results show that long-range capability depends on learning to use information at the distances required by the task and preserving that use during computation.
Figures & tables
Appendix figures & tables16 assets
Supplementary material from the paper’s appendix.
Appendix
| Task or test | Main question |
|---|---|
| RingTransfer | How does a filter’s mathematical form affect fitting and numerical accuracy? |
| Marked PathCopy | Can the model copy a source label from increasingly distant nodes? |
| ResolventCopy | Does the model recover weak distant effects that average error can hide? |
| RangeProfileCopy | Does the model weight nearby and distant inputs as the task requires? |
| ECHO-Charge-noCOM | How accurately does the model predict atomic charges in real molecules? |
| RemotePairs | Does the rest of the molecule improve predictions when local surroundings are identical? |
| Model | Support or order | Propagation | Parameters |
|---|---|---|---|
| Chebyshev | degree 20 | polynomial | 87,237/86,660 |
| Monomial | degree 20 | polynomial | 87,237/86,660 |
| Finite ARMA | 20 stacks, 20 steps | tied recurrence | 88,089/87,746 |
| Exact bank | 8 fixed poles | equilibrium solves | 90,095/89,203 |
| 20-step restart | 8 poles, 20 steps | matched recurrence | 90,095/89,203 |
| PathCopy accuracy | ResolventCopy NMSE | |||||
|---|---|---|---|---|---|---|
| Model | Tail error | |||||
| Exact bank | 1.000 | 1.000 | 1.000 | |||
| Chebyshev | 1.000 | 1.000 | 0.997 | 1.000 | ||
| Finite ARMA | 1.000 | 0.247 | 0.195 | 1.000 | ||
| 20-step restart | 1.000 | 0.201 | 0.210 | 1.000 | ||
| Monomial | 0.995 | 0.193 | 0.193 | 1.000 | ||
| Evaluation | Rel. difference | NMSE | Mass | Tail error | ||
|---|---|---|---|---|---|---|
| .95 | 64-bit equilibrium | 0 | 7 | .00183 | .191 | |
| .95 | 20 steps | .316 | .100 | 6 | 0 | 1.000 |
| .95 | 160 steps | .00847 | 7 | .00120 | .0272 | |
| .995 | 64-bit equilibrium | 0 | 23 | .1259 | .00219 | |
| .995 | 20 steps | 1.586 | 2.514 | 7 | 0 | 1.000 |
| .995 | 160 steps | .448 | .200 | 18 | .0559 | .658 |
| Target | Fit | Synthesis condition | High-precision RMSE | FP32 RMSE |
|---|---|---|---|---|
| 10 real poles | ||||
| 15 real poles | ||||
| 20 real poles | ||||
| Resolvent | degree-20 Chebyshev | |||
| Resolvent | 20 real poles |
| Model | Primary propagation mechanism | PathCopy params. | RangeProfile params. |
|---|---|---|---|
| GatedGCN | 20 residual local steps with persistent directed-edge states | 108,709 | 108,548 |
| Stable-ChebNet | one stabilized degree-20 Chebyshev block | 97,493 | 97,012 |
| AMP | 20 GatedGCN steps, global depth posterior, and channelwise message gates | 109,991 | 109,830 |
| GraphGPS | four blocks combining GatedGCN and within-graph global attention | 87,085 | 86,884 |
| MP-SSM | one sequential normalized-adjacency state recurrence with 20 updates | 95,461 | 104,804 |
| MLP | two pointwise layers and no graph communication | 98,069 | 96,988 |
| Task | Quantity | Standard–direct difference | Metric | Direct solve | Standard solver | 5 iterations |
|---|---|---|---|---|---|---|
| RangeProfileCopy | Local | .005 | NMSE | .0926 | .0925 | .196 |
| Inverse-distance | NMSE | .164 | .164 | .242 | ||
| Resolvent | .012 | NMSE | .000117 | .000260 | .240 | |
| Resolvent influence | – | 20.1 | 18.8 | 38.8 |
| Control full | NMSE control | NMSE full | control | full | cosine | Full |
|---|---|---|---|---|---|---|
| GatedGCN-5 GatedGCN-20 | ||||||
| Vanilla ChebNet Stable-ChebNet | ||||||
| GatedGCN-20 AMP | ||||||
| GraphGPS-local GraphGPS | ||||||
| MP-SSM-local MP-SSM-20 |
| Model | Output drift (%) | NMSE | retention (%) | Exact (%) | |
|---|---|---|---|---|---|
| GatedGCN-20 | |||||
| Stable-ChebNet | |||||
| AMP | |||||
| GraphGPS | |||||
| MP-SSM-20 | |||||
| SONAR |
| Model | Width | Parameters | Learning rate |
|---|---|---|---|
| GatedGCN-3 | 176 | 506,886 | |
| GatedGCN-20 | 72 | 542,958 | |
| Stable-ChebNet | 208 | 499,518 | |
| GraphGPS | 96 | 503,526 | |
| MP-SSM-20 | 320 | 501,126 | |
| A-DGN | 424 | 501,598 |
| Model | Test MAE | Full acc. | Crop acc. | Full crop |
|---|---|---|---|---|
| GRIT | 0.0059 | 0.690 [0.651, 0.726] | 0.500 [0.500, 0.500] | 0.190 [0.151, 0.226] |
| GatedGCN-20 | 0.0060 | 0.624 [0.584, 0.663] | 0.500 [0.500, 0.500] | 0.124 [0.084, 0.163] |
| GraphGPS | 0.0064 | 0.639 [0.595, 0.685] | 0.500 [0.500, 0.500] | 0.139 [0.095, 0.185] |
| A-DGN | 0.0066 | 0.638 [0.598, 0.678] | 0.500 [0.500, 0.500] | 0.138 [0.098, 0.178] |
| GatedGCN-3 | 0.0069 | 0.507 [0.497, 0.517] | 0.500 [0.500, 0.500] | 0.007 [-0.003, 0.017] |
| SONAR | 0.0077 | 0.615 [0.573, 0.653] | 0.500 [0.500, 0.500] | 0.115 [0.073, 0.153] |
| Model | Full balanced acc. | Crop balanced acc. |
|---|---|---|
| A-DGN | 0.640 [0.600, 0.680] | 0.500 [0.500, 0.500] |
| GRIT | 0.687 [0.648, 0.724] | 0.500 [0.500, 0.500] |
| GatedGCN-20 | 0.624 [0.584, 0.663] | 0.500 [0.500, 0.500] |
| GatedGCN-3 | 0.507 [0.497, 0.517] | 0.500 [0.500, 0.500] |
| GraphGPS | 0.634 [0.591, 0.680] | 0.500 [0.500, 0.500] |
| MP-SSM | 0.594 [0.555, 0.631] | 0.500 [0.496, 0.500] |
| Model | Radius | Pairs | Full acc. | Crop acc. | Full crop |
|---|---|---|---|---|---|
| A-DGN | 2 | 348 | 0.730 | 0.500 | +0.230 |
| A-DGN | 3 | 207 | 0.626 | 0.500 | +0.126 |
| A-DGN | 4 | 165 | 0.558 | 0.500 | +0.058 |
| GRIT | 2 | 348 | 0.767 | 0.500 | +0.267 |
| GRIT | 3 | 207 | 0.652 | 0.500 | +0.152 |
| GRIT | 4 | 165 | 0.648 | 0.500 | +0.148 |