Snir Hordan

Snir Hordan, Tal Amir, Steven J. Gortler et al.

Neural networks for point clouds, which respect their natural invariance to permutation and rigid motion, have enjoyed recent success in modeling geometric phenomena, from molecular dynamics to recommender systems. Yet, to date, no model with polynomial complexity is known to be complete, that is, able to distinguish between any pair of non-isomorphic point clouds. We fill this theoretical gap by showing that point clouds can be completely determined, up to permutation and rigid motion, by applying the 3-WL graph isomorphism test to the point cloud's centralized Gram matrix. Moreover, we formulate an Euclidean variant of the 2-WL test and show that it is also sufficient to achieve completeness. We then show how our complete Euclidean WL tests can be simulated by an Euclidean graph neural network of moderate size and demonstrate their separation capability on highly symmetrical point clouds.

Yonatan Sverdlov, Benjamin Friedman, Snir Hordan et al.

While invariant architectures are standard for processing symmetric data, there is growing interest in achieving invariance by applying group averaging or canonization to non-invariant backbones. However, the theoretical generalization properties of these alternative strategies remain poorly understood. We introduce a theoretical framework to analyze the generalization error of these methods by bounding their covering numbers. We establish a rigorous generalization hierarchy: the error bounds of canonized models are at best equal to the error bounds of structurally invariant and group-averaged models, and at worst equal to the bounds of non-invariant baselines. Furthermore, we show that there exist optimal canonizations which attain the optimal error bounds, and poor canonizations which attain the non-invariant error bounds, and that this depends on the regularity of the canonization. Finally, applying this framework to permutation groups in point cloud processing, we rigorously prove that the covering number of lexicographical sorting grows exponentially with point cloud dimension, whereas Hilbert curve canonization guarantees polynomial growth. This provides the first formal theoretical justification for the empirical success of Hilbert curve serialization in state-of-the-art point cloud architectures. We conclude with experiments that support our theoretical claims. Code is available at https://github.com/yonatansverdlov/Canonization

Snir Hordan, Nadav Dym, Tim Seppelt

Graphs with a simple spectrum admit cubic-time isomorphism testing, yet we prove that for every natural number $k$, the $k$-Weisfeiler-Leman ($k$-WL) test cannot distinguish all non-isomorphic graphs with a simple spectrum. As the WL hierarchy upper-bounds the distinguishing power of widely-used Graph Neural Networks (GNNs), this incompleteness applies to all such GNNs, ruling out completeness for every $k$-WL-aligned GNN family. To close this gap, we introduce PRiSM (Partition, Refine, Solve, Match), the first provably complete canonicalization of simple-spectrum eigendecompositions. PRiSM obtains the completeness guarantee that prior canonicalizations provably lack, and resolves the open problem of achieving complete expressivity on simple-spectrum graphs. When composed with DeepSets or a Transformer, PRiSM achieves universal approximation on simple-spectrum graphs, justifying the use of canonicalized Laplacian positional encodings. Empirically, PRiSM performs comparably to or outperforms existing spectral canonicalizations on graph regression, classification, and expressivity

Jonathan W. Siegel, Snir Hordan, Hannah Lawrence et al.

The universal approximation theorem establishes that neural networks can approximate any continuous function on a compact set. Later works in approximation theory provide quantitative approximation rates for ReLU networks on the class of $α$-Hölder functions $f: [0,1]^N \to \mathbb{R}$. The goal of this paper is to provide similar quantitative approximation results in the context of group equivariant learning, where the learned $α$-Hölder function is known to obey certain group symmetries. While there has been much interest in the literature in understanding the universal approximation properties of equivariant models, very few quantitative approximation results are known for equivariant models. In this paper, we bridge this gap by deriving quantitative approximation rates for several prominent group-equivariant and invariant architectures. The architectures that we consider include: the permutation-invariant Deep Sets architecture; the permutation-equivariant Sumformer and Transformer architectures; joint invariance to permutations and rigid motions using invariant networks based on frame averaging; and general bi-Lipschitz invariant models. Overall, we show that equally-sized ReLU MLPs and equivariant architectures are equally expressive over equivariant functions. Thus, hard-coding equivariance does not result in a loss of expressivity or approximation power in these models.

Snir Hordan, Tal Amir, Nadav Dym

The $k$-Weisfeiler-Leman ($k$-WL) graph isomorphism test hierarchy is a common method for assessing the expressive power of graph neural networks (GNNs). Recently, GNNs whose expressive power is equivalent to the $2$-WL test were proven to be universal on weighted graphs which encode $3\mathrm{D}$ point cloud data, yet this result is limited to invariant continuous functions on point clouds. In this paper, we extend this result in three ways: Firstly, we show that PPGN can simulate $2$-WL uniformly on all point clouds with low complexity. Secondly, we show that $2$-WL tests can be extended to point clouds which include both positions and velocities, a scenario often encountered in applications. Finally, we provide a general framework for proving equivariant universality and leverage it to prove that a simple modification of this invariant PPGN architecture can be used to obtain a universal equivariant architecture that can approximate all continuous equivariant functions uniformly. Building on our results, we develop our WeLNet architecture, which sets new state-of-the-art results on the N-Body dynamics task and the GEOM-QM9 molecular conformation generation task.

Snir Hordan, Maya Bechler-Speicher, Gur Lifshitz et al.

Spectral features are widely incorporated within Graph Neural Networks (GNNs) to improve their expressive power, or their ability to distinguish among non-isomorphic graphs. One popular example is the usage of graph Laplacian eigenvectors for positional encoding in MPNNs and Graph Transformers. The expressive power of such Spectrally-enhanced GNNs (SGNNs) is usually evaluated via the k-WL graph isomorphism test hierarchy and homomorphism counting. Yet, these frameworks align poorly with the graph spectra, yielding limited insight into SGNNs' expressive power. We leverage a well-studied paradigm of classifying graphs by their largest eigenvalue multiplicity to introduce an expressivity hierarchy for SGNNs. We then prove that many SGNNs are incomplete even on graphs with distinct eigenvalues. To mitigate this deficiency, we adapt rotation equivariant neural networks to the graph spectra setting to propose a method to provably improve SGNNs' expressivity on simple spectrum graphs. We empirically verify our theoretical claims via an image classification experiment on the MNIST Superpixel dataset and eigenvector canonicalization on graphs from ZINC.