Data arrives at our senses as a continuous stream, smoothly transforming from one instant to the next. These smooth transformations can be viewed as continuous symmetries of the environment that we inhabit, defining equivalence relations between stimuli over time. In machine learning, neural network architectures that respect symmetries of their data are called equivariant and have provable benefits in terms of generalization ability and sample efficiency. To date, however, equivariance has been considered only for static transformations and feed-forward networks, limiting its applicability to sequence models, such as recurrent neural networks (RNNs), and corresponding time-parameterized sequence transformations. In this work, we extend equivariant network theory to this regime of'flows' - one-parameter Lie subgroups capturing natural transformations over time, such as visual motion. We begin by showing that standard RNNs are generally not flow equivariant: their hidden states fail to transform in a geometrically structured manner for moving stimuli. We then show how flow equivariance can be introduced, and demonstrate that these models significantly outperform their non-equivariant counterparts in terms of training speed, length generalization, and velocity generalization, on both next step prediction and sequence classification. We present this work as a first step towards building sequence models that respect the time-parameterized symmetries which govern the world around us.

Recent foundational models for tabular data, such as TabPFN, excel at adapting to new tasks via in-context learning, but remain constrained to a fixed, pre-defined number of target dimensions--often necessitating costly ensembling strategies. We trace this constraint to a deeper architectural shortcoming: these models lack target equivariance, so that permuting target dimension orderings alters their predictions. This deficiency gives rise to an irreducible "equivariance gap," an error term that introduces instability in predictions. We eliminate this gap by designing a fully target-equivariant architecture--ensuring permutation invariance via equivariant encoders, decoders, and a bi-attention mechanism. Empirical evaluation on standard classification benchmarks shows that, on datasets with more classes than those seen during pre-training, our model matches or surpasses existing methods while incurring lower computational overhead.

Graph machine learning architectures are typically tailored to specific tasks on specific datasets, which hinders their broader applicability. This has led to a new quest in graph machine learning: how to build graph foundation models (GFMs) capable of generalizing across arbitrary graphs and features? In this work, we present a recipe for designing GFMs for node-level tasks from first principles. The key ingredient underpinning our study is a systematic investigation of the symmetries that a graph foundation model must respect. In a nutshell, we argue that label permutation-equivariance alongside feature permutation-invariance are necessary in addition to the common node permutation-equivariance on each local neighborhood of the graph. To this end, we first characterize the space of linear transformations that are equivariant to permutations of nodes and labels, and invariant to permutations of features. We then prove that the resulting network is a universal approximator on multisets that respect the aforementioned symmetries. Our recipe uses such layers on the multiset of features induced by the local neighborhood of the graph to obtain a class of graph foundation models for node property prediction.

We explore whether intrinsic symmetries of the training data lead to conserved quantities during gradient-flow training of neural networks. Under the assumption that the loss function is analytic and non-polynomial, we prove that data symmetries generically do not induce any additional integrals of motion. For mean squared error (MSE) loss, on the other hand, there are situations in which data augmentation yields extra conserved quantities. We build a framework, utilizing tensorizable networks to describe this phenomenon. Tensorizable networks are a family of architectures whose dependence on parameters and inputs can be separated using an intermediate representation. They include linear and Figure 1: A display of how data symmetry can give polynomial networks, as well as Lightning At-rise to conservation laws. The top row shows the tention.

In this section, we provide a brief introduction to the concepts from Group Theory which we need in our derivations. A group is a pair (G,)containing a set Gand a binary operation: G G! G,(h,g) 7! h g which satisfies the group axioms: Associativity: 8a,b,c 2 Ga (b c)=( a b) c Identity: 9e 2 G: 8g 2 Gg e = e g = g Inverse: 8g 2 G 9g 1 2 G: g g 1 = g 1 g = e The operation is the group law of G. The inverse elements g 1 of an element g, and the identity element e are unique. In addition, if the group law is also commutative, the group G is an abelian group. To simplify the notation, we commonly write ab instead of a b. It is also common to denote the group (G,) just with the name of its underlying set G. The order of a group G is the cardinality of its set and is indicated by |G|. A group G is finite when |G|2 N, i.e., when it has a finite number of elements. A compact group is a group that is also a compact topological space with continuous group operation. Given a group G, its action on a set X is a map . A simple example of group action is the group law itself: G G! Gwhich defines an action of G on its own elements (X = G). Another important action is the one defined on signals overs the group G. Given a signal x: G! R, the action of an element g 2 G maps x 7! g.x, [g.x](h):= x(g 1h).

This paper introduces a generative model equivariant to Euclidean symmetries: E(n) Equivariant Normalizing Flows (E-NFs). To construct E-NFs, we take the discriminative E(n) graph neural networks and integrate them as a differential equation to obtain an invertible equivariant function: a continuous-time normalizing flow. We demonstrate that E-NFs considerably outperform baselines and existing methods from the literature on particle systems such as DW4 and LJ13, and on molecules from QM9 in terms of log-likelihood. To the best of our knowledge, this is the first flow that jointly generates molecule features and positions in 3D.

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials are typically much more structured than molecules, which is a feature that these models do not leverage. In this work, we introduce a class of models that are equivariant with respect to crystalline symmetry groups. We do this by defining a generalization of the message passing operations that can be used with more general permutation groups, or that can alternatively be seen as defining an expressive convolution operation on the crystal graph. Empirically, these models achieve competitive results with state-of-the-art on property prediction tasks.

Efficient transfer learning algorithms are key to the success of foundation models on diverse downstream tasks even with limited data. Recent works of Basu et al. (2023) and Kaba et al. (2022) propose group averaging (equitune) and optimizationbased methods, respectively, over features from group-transformed inputs to obtain equivariant outputs from non-equivariant neural networks. While Kaba et al. (2022) are only concerned with training from scratch, we find that equitune performs poorly on equivariant zero-shot tasks despite good finetuning results. We hypothesize that this is because pretrained models provide better quality features for certain transformations than others and simply averaging them is deleterious. Hence, we propose λ-equitune that averages the features using importance weights, λs. These weights are learned directly from the data using a small neural network, leading to excellent zero-shot and finetuned results that outperform equitune. Further, we prove that λ-equitune is equivariant and a universal approximator of equivariant functions. Additionally, we show that the method of Kaba et al. (2022) used with appropriate loss functions, which we call equizero, also gives excellent zero-shot and finetuned performance.