Clifford Group Equivariant Simplicial Message Passing Networks
Abstract
We introduce, a method for steerable $E(n)$-equivariant message passing on simplicial complexes. Our method integrates the expressivity of Clifford group-equivariant layers with simplicial message passing, which is topologically more intricate than regular graph message passing. Clifford algebras include higher-order objects such as bivectors and trivectors, which express geometric features (e.g., areas, volumes) derived from vectors. Using this knowledge, we represent simplex features through geometric products of their vertices. To achieve efficient simplicial message passing, we share the parameters of the message network across different dimensions. Additionally, we restrict the final message to an aggregation of the incoming messages from different dimensions, leading to what we term shared simplicial message passing. Experimental results show that our method is able to outperform both equivariant and simplicial graph neural networks on a variety of geometric tasks. Our implementation is available on GitHub.
Benchmark Results
Tested on 1 dataset Non-standard metric on 1 dataset
Tables show presented results in global context (best 3 papers + GCN + MLP).
Quantum Chemistry
MD17
Global leaderboard →Default metric is MAE. The paper reports 0 values on MAE , 13 values on ADE and 12 values on FDE .
Sorted by ADE. Highlighted rows are from other papers.
| # | Model | MAE ↓ default | ADE ↓ | FDE ↓ | Paper |
|---|---|---|---|---|---|
| 1 | empsn (300K) | — | 0.0103 | 0.0112 | MAE
— FDE
0.0112 |
| 2 | cgenn (300K) | — | 0.0370 | 0.0563 | MAE
— FDE
0.0563 |
| 3 | shared simplicial message passing (300K) | — | 0.0382 | 0.0575 | MAE
— FDE
0.0575 |
| 4 | EqMotion (300K) | — | 0.0595 | 0.0838 | MAE
— FDE
0.0838 |
| 5 | GMN-L | — | 0.0976 | — | MAE
— FDE
— |
| 6 | NMMP | — | 0.1041 | 0.1467 | MAE
— FDE
0.1467 |
| 7 | GroupNet | — | 0.1062 | 0.1400 | MAE
— FDE
0.1400 |
| 8 | NRI | — | 0.1260 | 0.1850 | MAE
— FDE
0.1850 |
| 9 | S-LSTM | — | 0.1312 | 0.1814 | MAE
— FDE
0.1814 |
| 10 | EGNN | — | 0.1461 | 0.2065 | MAE
— FDE
0.2065 |
| 11 | TFN | — | 0.1502 | 0.2135 | MAE
— FDE
0.2135 |
| 12 | SE(3)-Tr | — | 0.1570 | 0.2239 | MAE
— FDE
0.2239 |
| 13 | Radial Field | — | 0.1798 | 0.2620 | MAE
— FDE
0.2620 |
