ICLR 2024

Clifford Group Equivariant Simplicial Message Passing Networks

Cong Liu, David Ruhe, Floor Eijkelboom, Patrick Forr'e

Main figure for 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.

Proposed method: shared simplicial message passing (300K)

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.

#ModelMAE ↓ defaultADE ↓FDE ↓Paper
1
empsn (300K)
—
0.0103
0.0112
MAE —
FDE 0.0112
This paper
2
cgenn (300K)
—
0.0370
0.0563
MAE —
FDE 0.0563
This paper
3
shared simplicial message passing (300K)
—
0.0382
0.0575
MAE —
FDE 0.0575
This paper
4
EqMotion (300K)
—
0.0595
0.0838
MAE —
FDE 0.0838
This paper
5
GMN-L
—
0.0976
—
MAE —
FDE —
This paper
6
NMMP
—
0.1041
0.1467
MAE —
FDE 0.1467
This paper
7
GroupNet
—
0.1062
0.1400
MAE —
FDE 0.1400
This paper
8
NRI
—
0.1260
0.1850
MAE —
FDE 0.1850
This paper
9
S-LSTM
—
0.1312
0.1814
MAE —
FDE 0.1814
This paper
10
EGNN
—
0.1461
0.2065
MAE —
FDE 0.2065
This paper
11
TFN
—
0.1502
0.2135
MAE —
FDE 0.2135
This paper
12
SE(3)-Tr
—
0.1570
0.2239
MAE —
FDE 0.2239
This paper
13
Radial Field
—
0.1798
0.2620
MAE —
FDE 0.2620
This paper
SOTA performance (not significantly different from the best) Proposed method (this paper) Baseline / comparison (this paper)