TopoX: A Suite of Python Packages for Machine Learning on Topological Domains

We introduce topox, a Python software suite that provides reliable and user-friendly building blocks for computing and machine learning on topological domains that extend graphs: hypergraphs, simplicial, cellular, path and combinatorial complexes. topox consists of three packages: toponetx facilitates constructing and computing on these domains, including working with nodes, edges and higher-order cells; topoembedx provides methods to embed topological domains into vector spaces, akin to popular graph-based embedding algorithms such as node2vec; topomodelx is built on top of PyTorch and offers a comprehensive toolbox of higher-order message passing functions for neural networks on topological domains. The extensively documented and unit-tested source code of topox is available under MIT license at https://github.com/pyt-team.

Fourier Transporter: Bi-Equivariant Robotic Manipulation in 3D

Many complex robotic manipulation tasks can be decomposed as a sequence of pick and place actions. Training a robotic agent to learn this sequence over many different starting conditions typically requires many iterations or demonstrations, especially in 3D environments. In this work, we propose Fourier Transporter (\ours{}) which leverages the two-fold $\SE(d)\times\SE(d)$ symmetry in the pick-place problem to achieve much higher sample efficiency. \ours{} is an open-loop behavior cloning method trained using expert demonstrations to predict pick-place actions on new environments. \ours{} is constrained to incorporate symmetries of the pick and place actions independently. Our method utilizes a fiber space Fourier transformation that allows for memory-efficient construction. We test our proposed network on the RLbench benchmark and achieve state-of-the-art results across various tasks.

Topological Obstructions and How to Avoid Them

Incorporating geometric inductive biases into models can aid interpretability and generalization, but encoding to a specific geometric structure can be challenging due to the imposed topological constraints. In this paper, we theoretically and empirically characterize obstructions to training encoders with geometric latent spaces. We show that local optima can arise due to singularities (e.g. self-intersection) or due to an incorrect degree or winding number. We then discuss how normalizing flows can potentially circumvent these obstructions by defining multimodal variational distributions. Inspired by this observation, we propose a new flow-based model that maps data points to multimodal distributions over geometric spaces and empirically evaluate our model on 2 domains. We observe improved stability during training and a higher chance of converging to a homeomorphic encoder.

Modeling Dynamics over Meshes with Gauge Equivariant Nonlinear Message Passing

Data over non-Euclidean manifolds, often discretized as surface meshes, naturally arise in computer graphics and biological and physical systems. In particular, solutions to partial differential equations (PDEs) over manifolds depend critically on the underlying geometry. While graph neural networks have been successfully applied to PDEs, they do not incorporate surface geometry and do not consider local gauge symmetries of the manifold. Alternatively, recent works on gauge equivariant convolutional and attentional architectures on meshes leverage the underlying geometry but underperform in modeling surface PDEs with complex nonlinear dynamics. To address these issues, we introduce a new gauge equivariant architecture using nonlinear message passing. Our novel architecture achieves higher performance than either convolutional or attentional networks on domains with highly complex and nonlinear dynamics. However, similar to the non-mesh case, design trade-offs favor convolutional, attentional, or message passing networks for different tasks; we investigate in which circumstances our message passing method provides the most benefit.

Relaxed Octahedral Group Convolution for Learning Symmetry Breaking in 3D Physical Systems

Deep equivariant models use symmetries to improve sample efficiency and generalization. However, the assumption of perfect symmetry in many of these models can sometimes be restrictive, especially when the data does not perfectly align with such symmetries. Thus, we introduce relaxed octahedral group convolution for modeling 3D physical systems in this paper. This flexible convolution technique provably allows the model to both maintain the highest level of equivariance that is consistent with data and discover the subtle symmetry-breaking factors in the physical systems. Empirical results validate that our approach can not only provide insights into the symmetry-breaking factors in phase transitions but also achieves superior performance in fluid super-resolution tasks.

ICML 2023 Topological Deep Learning Challenge : Design and Results

This paper presents the computational challenge on topological deep learning that was hosted within the ICML 2023 Workshop on Topology and Geometry in Machine Learning. The competition asked participants to provide open-source implementations of topological neural networks from the literature by contributing to the python packages TopoNetX (data processing) and TopoModelX (deep learning). The challenge attracted twenty-eight qualifying submissions in its two-month duration. This paper describes the design of the challenge and summarizes its main findings.

Latent Space Symmetry Discovery

Equivariant neural networks require explicit knowledge of the symmetry group. Automatic symmetry discovery methods aim to relax this constraint and learn invariance and equivariance from data. However, existing symmetry discovery methods are limited to linear symmetries in their search space and cannot handle the complexity of symmetries in real-world, often high-dimensional data. We propose a novel generative model, Latent LieGAN (LaLiGAN), which can discover nonlinear symmetries from data. It learns a mapping from data to a latent space where the symmetries become linear and simultaneously discovers symmetries in the latent space. Theoretically, we show that our method can express any nonlinear symmetry under certain conditions. Experimentally, our method can capture the intrinsic symmetry in high-dimensional observations, which results in a well-structured latent space that is useful for other downstream tasks. We demonstrate the use cases for LaLiGAN in improving equation discovery and long-term forecasting for various dynamical systems.

Leveraging Symmetries in Pick and Place

Robotic pick and place tasks are symmetric under translations and rotations of both the object to be picked and the desired place pose. For example, if the pick object is rotated or translated, then the optimal pick action should also rotate or translate. The same is true for the place pose; if the desired place pose changes, then the place action should also transform accordingly. A recently proposed pick and place framework known as Transporter Net captures some of these symmetries, but not all. This paper analytically studies the symmetries present in planar robotic pick and place and proposes a method of incorporating equivariant neural models into Transporter Net in a way that captures all symmetries. The new model, which we call Equivariant Transporter Net, is equivariant to both pick and place symmetries and can immediately generalize pick and place knowledge to different pick and place poses. We evaluate the new model empirically and show that it is much more sample efficient than the non-symmetric version, resulting in a system that can imitate demonstrated pick and place behavior using very few human demonstrations on a variety of imitation learning tasks.