James Ostrowski

Devanshu Agrawal, James Ostrowski

When trying to fit a deep neural network (DNN) to a $G$-invariant target function with $G$ a group, it only makes sense to constrain the DNN to be $G$-invariant as well. However, there can be many different ways to do this, thus raising the problem of ``$G$-invariant neural architecture design'': What is the optimal $G$-invariant architecture for a given problem? Before we can consider the optimization problem itself, we must understand the search space, the architectures in it, and how they relate to one another. In this paper, we take a first step towards this goal; we prove a theorem that gives a classification of all $G$-invariant single-hidden-layer or ``shallow'' neural network ($G$-SNN) architectures with ReLU activation for any finite orthogonal group $G$, and we prove a second theorem that characterizes the inclusion maps or ``network morphisms'' between the architectures that can be leveraged during neural architecture search (NAS). The proof is based on a correspondence of every $G$-SNN to a signed permutation representation of $G$ acting on the hidden neurons; the classification is equivalently given in terms of the first cohomology classes of $G$, thus admitting a topological interpretation. The $G$-SNN architectures corresponding to nontrivial cohomology classes have, to our knowledge, never been explicitly identified in the literature previously. Using a code implementation, we enumerate the $G$-SNN architectures for some example groups $G$ and visualize their structure. Finally, we prove that architectures corresponding to inequivalent cohomology classes coincide in function space only when their weight matrices are zero, and we discuss the implications of this for NAS.

Devanshu Agrawal, James Ostrowski

We introduce and investigate, for finite groups $G$, $G$-invariant deep neural network ($G$-DNN) architectures with ReLU activation that are densely connected-- i.e., include all possible skip connections. In contrast to other $G$-invariant architectures in the literature, the preactivations of the$G$-DNNs presented here are able to transform by \emph{signed} permutation representations (signed perm-reps) of $G$. Moreover, the individual layers of the $G$-DNNs are not required to be $G$-equivariant; instead, the preactivations are constrained to be $G$-equivariant functions of the network input in a way that couples weights across all layers. The result is a richer family of $G$-invariant architectures never seen previously. We derive an efficient implementation of $G$-DNNs after a reparameterization of weights, as well as necessary and sufficient conditions for an architecture to be ``admissible''-- i.e., nondegenerate and inequivalent to smaller architectures. We include code that allows a user to build a $G$-DNN interactively layer-by-layer, with the final architecture guaranteed to be admissible. We show that there are far more admissible $G$-DNN architectures than those accessible with the ``concatenated ReLU'' activation function from the literature. Finally, we apply $G$-DNNs to two example problems -- (1) multiplication in $\{-1, 1\}$ (with theoretical guarantees) and (2) 3D object classification -- % finding that the inclusion of signed perm-reps significantly boosts predictive performance compared to baselines with only ordinary (i.e., unsigned) perm-reps.

Devanshu Agrawal, Adrian Del Maestro, Steven Johnston et al.

We introduce the group-equivariant autoencoder (GE-autoencoder) -- a deep neural network (DNN) method that locates phase boundaries by determining which symmetries of the Hamiltonian have spontaneously broken at each temperature. We use group theory to deduce which symmetries of the system remain intact in all phases, and then use this information to constrain the parameters of the GE-autoencoder such that the encoder learns an order parameter invariant to these ``never-broken'' symmetries. This procedure produces a dramatic reduction in the number of free parameters such that the GE-autoencoder size is independent of the system size. We include symmetry regularization terms in the loss function of the GE-autoencoder so that the learned order parameter is also equivariant to the remaining symmetries of the system. By examining the group representation by which the learned order parameter transforms, we are then able to extract information about the associated spontaneous symmetry breaking. We test the GE-autoencoder on the 2D classical ferromagnetic and antiferromagnetic Ising models, finding that the GE-autoencoder (1) accurately determines which symmetries have spontaneously broken at each temperature; (2) estimates the critical temperature in the thermodynamic limit with greater accuracy, robustness, and time-efficiency than a symmetry-agnostic baseline autoencoder; and (3) detects the presence of an external symmetry-breaking magnetic field with greater sensitivity than the baseline method. Finally, we describe various key implementation details, including a new method for extracting the critical temperature estimate from trained autoencoders and calculations of the DNN initialization and learning rate settings required for fair model comparisons.