ICML 2022

Equivariance with Learned Canonicalization Functions

Sekouba Kaba, Arnab Kumar Mondal, Yan Zhang, Yoshua Bengio, Siamak Ravanbakhsh

Main figure for Equivariance with Learned Canonicalization Functions

Abstract

Symmetry-based neural networks often constrain the architecture in order to achieve invariance or equivariance to a group of transformations. In this paper, we propose an alternative that avoids this architectural constraint by learning to produce canonical representations of the data. These canonicalization functions can readily be plugged into non-equivariant backbone architectures. We offer explicit ways to implement them for some groups of interest. We show that this approach enjoys universality while providing interpretable insights. Our main hypothesis, supported by our empirical results, is that learning a small neural network to perform canonicalization is better than using predefined heuristics. Our experiments show that learning the canonicalization function is competitive with existing techniques for learning equivariant functions across many tasks, including image classification, $N$-body dynamics prediction, point cloud classification and part segmentation, while being faster across the board.

Benchmark Results

Tested on 1 dataset

Tables show presented results in global context (best 3 papers + GCN + MLP).

GNNBenchmark

#ModelAccuracy ↑Paper
1
Schrödinger
0.9913 ±0.0004
2
CNN
actual #2 vs paper #128 126 places worse
0.9907 ±0.0007
best reported
actual #2 vs paper #128 126 places worse
paper 0.9510 ±0.0020
paper 0.9510 ±0.0020 Δ today 0.0397
3
MPNN
0.9895 ±0.0006
11
GatedGCN
0.9855 ±0.0002
32
GIN
0.9833 ±0.0011
67
CN(p64)-CNN
0.9801 ±0.0010
This paper
84
G-CNN (p4)
0.9772
This paper
85
CN(p4)-CNN
0.9759 ±0.0010
This paper
109
CN(PCA)-CNN
0.9665 ±0.0021
This paper
110
CN(OPT)-CNN
0.9665
This paper
116
CN(p4 & frozen)-CNN
0.9609 ±0.0012
This paper
126
MLP
0.9534 ±0.0014
SOTA performance (not significantly different from the best) Baseline / comparison (this paper) Global context (other papers) Best today — OK at publication; today's leaderboard best is elsewhere