A novel approach to graph distinction through GENEOs and permutants

The theory of Group Equivariant Non-Expansive Operators (GENEOs) was initially developed in Topological Data Analysis for the geometric approximation of data observers, including their invariances and symmetries. This paper departs from that line of research and explores the use of GENEOs for distinguishing $r$-regular graphs up to isomorphisms. In doing so, we aim to test the capabilities and flexibility of these operators. Our experiments show that GENEOs offer a good compromise between efficiency and computational cost in comparing $r$-regular graphs, while their actions on data are easily interpretable. This supports the idea that GENEOs could be a general-purpose approach to discriminative problems in Machine Learning when some structural information about data and observers is explicitly given.

A topological model for partial equivariance in deep learning and data analysis

In this article, we propose a topological model to encode partial equivariance in neural networks. To this end, we introduce a class of operators, called P-GENEOs, that change data expressed by measurements, respecting the action of certain sets of transformations, in a non-expansive way. If the set of transformations acting is a group, then we obtain the so-called GENEOs. We then study the spaces of measurements, whose domains are subject to the action of certain self-maps, and the space of P-GENEOs between these spaces. We define pseudo-metrics on them and show some properties of the resulting spaces. In particular, we show how such spaces have convenient approximation and convexity properties.

Low-Resource White-Box Semantic Segmentation of Supporting Towers on 3D Point Clouds via Signature Shape Identification

Research in 3D semantic segmentation has been increasing performance metrics, like the IoU, by scaling model complexity and computational resources, leaving behind researchers and practitioners that (1) cannot access the necessary resources and (2) do need transparency on the model decision mechanisms. In this paper, we propose SCENE-Net, a low-resource white-box model for 3D point cloud semantic segmentation. SCENE-Net identifies signature shapes on the point cloud via group equivariant non-expansive operators (GENEOs), providing intrinsic geometric interpretability. Our training time on a laptop is 85~min, and our inference time is 20~ms. SCENE-Net has 11 trainable geometrical parameters and requires fewer data than black-box models. SCENE--Net offers robustness to noisy labeling and data imbalance and has comparable IoU to state-of-the-art methods. With this paper, we release a 40~000 Km labeled dataset of rural terrain point clouds and our code implementation.

Generalized Permutants and Graph GENEOs

In this paper we establish a bridge between Topological Data Analysis and Geometric Deep Learning, adapting the topological theory of group equivariant non-expansive operators (GENEOs) to act on the space of all graphs weighted on vertices or edges. This is done by showing how the general concept of GENEO can be used to transform graphs and to give information about their structure. This requires the introduction of the new concepts of generalized permutant and generalized permutant measure and the mathematical proof that these concepts allow us to build GENEOs between graphs. An experimental section concludes the paper, illustrating the possible use of our operators to extract information from graphs. This paper is part of a line of research devoted to developing a compositional and geometric theory of GENEOs for Geometric Deep Learning.

GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection

Nowadays there is a big spotlight cast on the development of techniques of explainable machine learning. Here we introduce a new computational paradigm based on Group Equivariant Non-Expansive Operators, that can be regarded as the product of a rising mathematical theory of information-processing observers. This approach, that can be adjusted to different situations, may have many advantages over other common tools, like Neural Networks, such as: knowledge injection and information engineering, selection of relevant features, small number of parameters and higher transparency. We chose to test our method, called GENEOnet, on a key problem in drug design: detecting pockets on the surface of proteins that can host ligands. Experimental results confirmed that our method works well even with a quite small training set, providing thus a great computational advantage, while the final comparison with other state-of-the-art methods shows that GENEOnet provides better or comparable results in terms of accuracy.

On the geometric and Riemannian structure of the spaces of group equivariant non-expansive operators

Group equivariant non-expansive operators have been recently proposed as basic components in topological data analysis and deep learning. In this paper we study some geometric properties of the spaces of group equivariant operators and show how a space $\mathcal{F}$ of group equivariant non-expansive operators can be endowed with the structure of a Riemannian manifold, so making available the use of gradient descent methods for the minimization of cost functions on $\mathcal{F}$. As an application of this approach, we also describe a procedure to select a finite set of representative group equivariant non-expansive operators in the considered manifold.

On the finite representation of group equivariant operators via permutant measures

The study of $G$-equivariant operators is of great interest to explain and understand the architecture of neural networks. In this paper we show that each linear $G$-equivariant operator can be produced by a suitable permutant measure, provided that the group $G$ transitively acts on a finite signal domain $X$. This result makes available a new method to build linear $G$-equivariant operators in the finite setting.

Parametric machines: a fresh approach to architecture search

Using tools from category theory, we provide a framework where artificial neural networks, and their architectures, can be formally described. We first define the notion of machine in a general categorical context, and show how simple machines can be combined into more complex ones. We explore finite- and infinite-depth machines, which generalize neural networks and neural ordinary differential equations. Borrowing ideas from functional analysis and kernel methods, we build complete, normed, infinite-dimensional spaces of machines, and discuss how to find optimal architectures and parameters -- within those spaces -- to solve a given computational problem. In our numerical experiments, these kernel-inspired networks can outperform classical neural networks when the training dataset is small.

Towards a topological-geometrical theory of group equivariant non-expansive operators for data analysis and machine learning

The aim of this paper is to provide a general mathematical framework for group equivariance in the machine learning context. The framework builds on a synergy between persistent homology and the theory of group actions. We define group-equivariant non-expansive operators (GENEOs), which are maps between function spaces associated with groups of transformations. We study the topological and metric properties of the space of GENEOs to evaluate their approximating power and set the basis for general strategies to initialise and compose operators. We begin by defining suitable pseudo-metrics for the function spaces, the equivariance groups, and the set of non-expansive operators. Basing on these pseudo-metrics, we prove that the space of GENEOs is compact and convex, under the assumption that the function spaces are compact and convex. These results provide fundamental guarantees in a machine learning perspective. We show examples on the MNIST and fashion-MNIST datasets. By considering isometry-equivariant non-expansive operators, we describe a simple strategy to select and sample operators, and show how the selected and sampled operators can be used to perform both classical metric learning and an effective initialisation of the kernels of a convolutional neural network.

Position paper: Towards an observer-oriented theory of shape comparison

In this position paper we suggest a possible metric approach to shape comparison that is based on a mathematical formalization of the concept of observer, seen as a collection of suitable operators acting on a metric space of functions. These functions represent the set of data that are accessible to the observer, while the operators describe the way the observer elaborates the data and enclose the invariance that he/she associates with them. We expose this model and illustrate some theoretical reasons that justify its possible use for shape comparison.