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.

A machine learning model is traditionally considered robust if its prediction remains (almost) constant under input perturbations with small norm. However, real-world tasks like molecular property prediction or point cloud segmentation have inherent equivariances, such as rotation or permutation equivariance. In such tasks, even perturbations with large norm do not necessarily change an input's semantic content. Furthermore, there are perturbations for which a model's prediction explicitly needs to change. For the first time, we propose a sound notion of adversarial robustness that accounts for task equivariance.