This paper will focus on the case of graph classification, but with minor modifications, our framework can beextended toother tasks ofinterest.

In light of this, there has been increasing interest in studying their representation power.

Diffusion models based on permutation-equivariant networks can learn permutation-invariant distributions for graph data. However, in comparison to their non-invariant counterparts, we have found that these invariant models encounter greater learning challenges since 1) their effective target distributions exhibit more modes; 2) their optimal one-step denoising scores are the score functions of Gaussian mixtures with more components. Motivated by this analysis, we propose a non-invariant diffusion model, called $\textit{SwinGNN}$, which employs an efficient edge-to-edge 2-WL message passing network and utilizes shifted window based self-attention inspired by SwinTransformers. Further, through systematic ablations, we identify several critical training and sampling techniques that significantly improve the sample quality of graph generation. At last, we introduce a simple post-processing trick, $\textit{i.e.}$, randomly permuting the generated graphs, which provably converts any graph generative model to a permutation-invariant one. Extensive experiments on synthetic and real-world protein and molecule datasets show that our SwinGNN achieves state-of-the-art performances. Our code is released at https://github.com/qiyan98/SwinGNN.

For any graph $G$ having $n$ vertices and its automorphism group $\textrm{Aut}(G)$, we provide a full characterisation of all of the possible $\textrm{Aut}(G)$-equivariant neural networks whose layers are some tensor power of $\mathbb{R}^{n}$. In particular, we find a spanning set of matrices for the learnable, linear, $\textrm{Aut}(G)$-equivariant layer functions between such tensor power spaces in the standard basis of $\mathbb{R}^{n}$.

Multi-interaction systems abound in nature, from colloidal suspensions to gene regulatory circuits. These systems can produce complex dynamics and graph neural networks have been proposed as a method to extract underlying interactions and predict how systems will evolve. The current training and evaluation procedures for these models through the use of synthetic multi-relational datasets however are agnostic to interaction network isomorphism classes, which produce identical dynamics up to initial conditions. We extensively analyse how isomorphism class awareness affects these models, focusing on neural relational inference (NRI) models, which are unique in explicitly inferring interactions to predict dynamics in the unsupervised setting. Specifically, we demonstrate that isomorphism leakage overestimates performance in multi-relational inference and that sampling biases present in the multi-interaction network generation process can impair generalisation. To remedy this, we propose isomorphism-aware synthetic benchmarks for model evaluation. We use these benchmarks to test generalisation abilities and demonstrate the existence of a threshold sampling frequency of isomorphism classes for successful learning. In addition, we demonstrate that isomorphism classes can be utilised through a simple prioritisation scheme to improve model performance, stability during training and reduce training time.

The Gauss-Manin connection of a family of hypersurfaces governs the change of the period matrix along the family. This connection can be complicated even when the equations defining the family look simple. When this is the case, it is computationally expensive to compute the period matrices of varieties in the family via homotopy continuation. We train neural networks that can quickly and reliably guess the complexity of the Gauss-Manin connection of a pencil of hypersurfaces. As an application, we compute the periods of 96% of smooth quartic surfaces in projective 3-space whose defining equation is a sum of five monomials; from the periods of these quartic surfaces, we extract their Picard numbers and the endomorphism fields of their transcendental lattices.

A hallmark of graph neural networks is their ability to distinguish the isomorphism class of their inputs. This study derives the first hardness results for graph isomorphism in the message-passing model (MPNN). MPNN encompasses the majority of graph neural networks used today and is universal in the limit when nodes are given unique features. The analysis relies on the introduced measure of communication capacity. Capacity measures how much information the nodes of a network can exchange during the forward pass and depends on the depth, message-size, global state, and width of the architecture. It is shown that the capacity of MPNN needs to grow linearly with the number of nodes so that a network can distinguish trees and quadratically for general connected graphs. Crucially, the derived bounds are applicable not only to worst-case instances but over a portion of all inputs. An empirical study involving 12 tasks of varying difficulty and 420 networks reveals strong alignment between actual performance and theoretical predictions.