Nina Miolane

Mathilde Papillon, Mustafa Hajij, Helen Jenne et al.

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.

Axel Levy, Frédéric Poitevin, Julien Martel et al.

Cryo-electron microscopy (cryo-EM) has become a tool of fundamental importance in structural biology, helping us understand the basic building blocks of life. The algorithmic challenge of cryo-EM is to jointly estimate the unknown 3D poses and the 3D electron scattering potential of a biomolecule from millions of extremely noisy 2D images. Existing reconstruction algorithms, however, cannot easily keep pace with the rapidly growing size of cryo-EM datasets due to their high computational and memory cost. We introduce cryoAI, an ab initio reconstruction algorithm for homogeneous conformations that uses direct gradient-based optimization of particle poses and the electron scattering potential from single-particle cryo-EM data. CryoAI combines a learned encoder that predicts the poses of each particle image with a physics-based decoder to aggregate each particle image into an implicit representation of the scattering potential volume. This volume is stored in the Fourier domain for computational efficiency and leverages a modern coordinate network architecture for memory efficiency. Combined with a symmetrized loss function, this framework achieves results of a quality on par with state-of-the-art cryo-EM solvers for both simulated and experimental data, one order of magnitude faster for large datasets and with significantly lower memory requirements than existing methods.

Youssef Nashed, Ariana Peck, Julien Martel et al.

Cryogenic electron microscopy (cryo-EM) provides a unique opportunity to study the structural heterogeneity of biomolecules. Being able to explain this heterogeneity with atomic models would help our understanding of their functional mechanisms but the size and ruggedness of the structural space (the space of atomic 3D cartesian coordinates) presents an immense challenge. Here, we describe a heterogeneous reconstruction method based on an atomistic representation whose deformation is reduced to a handful of collective motions through normal mode analysis. Our implementation uses an autoencoder. The encoder jointly estimates the amplitude of motion along the normal modes and the 2D shift between the center of the image and the center of the molecule . The physics-based decoder aggregates a representation of the heterogeneity readily interpretable at the atomic level. We illustrate our method on 3 synthetic datasets corresponding to different distributions along a simulated trajectory of adenylate kinase transitioning from its open to its closed structures. We show for each distribution that our approach is able to recapitulate the intermediate atomic models with atomic-level accuracy.

Mustafa Hajij, Ghada Zamzmi, Theodore Papamarkou et al.

Topological deep learning is a rapidly growing field that pertains to the development of deep learning models for data supported on topological domains such as simplicial complexes, cell complexes, and hypergraphs, which generalize many domains encountered in scientific computations. In this paper, we present a unifying deep learning framework built upon a richer data structure that includes widely adopted topological domains. Specifically, we first introduce combinatorial complexes, a novel type of topological domain. Combinatorial complexes can be seen as generalizations of graphs that maintain certain desirable properties. Similar to hypergraphs, combinatorial complexes impose no constraints on the set of relations. In addition, combinatorial complexes permit the construction of hierarchical higher-order relations, analogous to those found in simplicial and cell complexes. Thus, combinatorial complexes generalize and combine useful traits of both hypergraphs and cell complexes, which have emerged as two promising abstractions that facilitate the generalization of graph neural networks to topological spaces. Second, building upon combinatorial complexes and their rich combinatorial and algebraic structure, we develop a general class of message-passing combinatorial complex neural networks (CCNNs), focusing primarily on attention-based CCNNs. We characterize permutation and orientation equivariances of CCNNs, and discuss pooling and unpooling operations within CCNNs in detail. Third, we evaluate the performance of CCNNs on tasks related to mesh shape analysis and graph learning. Our experiments demonstrate that CCNNs have competitive performance as compared to state-of-the-art deep learning models specifically tailored to the same tasks. Our findings demonstrate the advantages of incorporating higher-order relations into deep learning models in different applications.

Adele Myers, Caitlin Taylor, Emily Jacobs et al.

Women are at higher risk of Alzheimer's and other neurological diseases after menopause, and yet research connecting female brain health to sex hormone fluctuations is limited. We seek to investigate this connection by developing tools that quantify 3D shape changes that occur in the brain during sex hormone fluctuations. Geodesic regression on the space of 3D discrete surfaces offers a principled way to characterize the evolution of a brain's shape. However, in its current form, this approach is too computationally expensive for practical use. In this paper, we propose approximation schemes that accelerate geodesic regression on shape spaces of 3D discrete surfaces. We also provide rules of thumb for when each approximation can be used. We test our approach on synthetic data to quantify the speed-accuracy trade-off of these approximations and show that practitioners can expect very significant speed-up while only sacrificing little accuracy. Finally, we apply the method to real brain shape data and produce the first characterization of how the female hippocampus changes shape during the menstrual cycle as a function of progesterone: a characterization made (practically) possible by our approximation schemes. Our work paves the way for comprehensive, practical shape analyses in the fields of bio-medicine and computer vision. Our implementation is publicly available on GitHub: https://github.com/bioshape-lab/my28brains.

Mathilde Papillon, Sophia Sanborn, Mustafa Hajij et al.

The natural world is full of complex systems characterized by intricate relations between their components: from social interactions between individuals in a social network to electrostatic interactions between atoms in a protein. Topological Deep Learning (TDL) provides a comprehensive framework to process and extract knowledge from data associated with these systems, such as predicting the social community to which an individual belongs or predicting whether a protein can be a reasonable target for drug development. TDL has demonstrated theoretical and practical advantages that hold the promise of breaking ground in the applied sciences and beyond. However, the rapid growth of the TDL literature for relational systems has also led to a lack of unification in notation and language across message-passing Topological Neural Network (TNN) architectures. This presents a real obstacle for building upon existing works and for deploying message-passing TNNs to new real-world problems. To address this issue, we provide an accessible introduction to TDL for relational systems, and compare the recently published message-passing TNNs using a unified mathematical and graphical notation. Through an intuitive and critical review of the emerging field of TDL, we extract valuable insights into current challenges and exciting opportunities for future development.

Louisa Cornelis, Johan Mathe, Louis Van Langendonck et al.

Graph Neural Networks (GNNs) have become the dominant framework for inductive graph-level learning. Yet most benchmarks focus on the regime $n \gg p$, where the number of graphs $n$ greatly exceeds the number of nodes per graph $p$. This overlooks biological domains such as omics, which operate in the opposite $n \ll p$ regime, characterized by large graphs of genes, transcripts, or proteins across few patient samples. This raises the question: \textit{how do GNNs perform in this low-sample, high-node omics setting?} We introduce \texttt{OgBench} (Omics-Graph Bench), the first benchmarking platform for graph-level prediction in the $n \ll p$ regime characteristic of omics data. We provide a standardized, end-to-end modular infrastructure from raw omics data to families of featured graphs with varied structural properties. We benchmark classical GNNs, as well as GNNs designed for large graphs and omics applications, alongside MLPs and machine learning baselines to establish reference performances. Our results show that widely used GNNs often do not outperform simple MLPs and classical baselines. These findings challenge the prevailing assumption that graph structure inherently adds value in this domain, fostering a critical reassessment of current learning paradigms. Ultimately, by exposing these limitations, OgBench provides the open-source ecosystem necessary for the community to develop and validate novel architectures explicitly tailored for biological graphs. The code is available at https://github.com/geometric-intelligence/ogbench.

Mathilde Papillon, Sophia Sanborn, Johan Mathe et al.

The enduring legacy of Euclidean geometry underpins classical machine learning, which, for decades, has been primarily developed for data lying in Euclidean space. Yet, modern machine learning increasingly encounters richly structured data that is inherently nonEuclidean. This data can exhibit intricate geometric, topological and algebraic structure: from the geometry of the curvature of space-time, to topologically complex interactions between neurons in the brain, to the algebraic transformations describing symmetries of physical systems. Extracting knowledge from such non-Euclidean data necessitates a broader mathematical perspective. Echoing the 19th-century revolutions that gave rise to non-Euclidean geometry, an emerging line of research is redefining modern machine learning with non-Euclidean structures. Its goal: generalizing classical methods to unconventional data types with geometry, topology, and algebra. In this review, we provide an accessible gateway to this fast-growing field and propose a graphical taxonomy that integrates recent advances into an intuitive unified framework. We subsequently extract insights into current challenges and highlight exciting opportunities for future development in this field.

Bongjin Koo, Julien Martel, Ariana Peck et al.

Cryogenic electron microscopy (cryo-EM) has transformed structural biology by allowing to reconstruct 3D biomolecular structures up to near-atomic resolution. However, the 3D reconstruction process remains challenging, as the 3D structures may exhibit substantial shape variations, while the 2D image acquisition suffers from a low signal-to-noise ratio, requiring to acquire very large datasets that are time-consuming to process. Current reconstruction methods are precise but computationally expensive, or faster but lack a physically-plausible model of large molecular shape variations. To fill this gap, we propose CryoChains that encodes large deformations of biomolecules via rigid body transformation of their chains, while representing their finer shape variations with the normal mode analysis framework of biophysics. Our synthetic data experiments on the human GABA\textsubscript{B} and heat shock protein show that CryoChains gives a biophysically-grounded quantification of the heterogeneous conformations of biomolecules, while reconstructing their 3D molecular structures at an improved resolution compared to the current fastest, interpretable deep learning method.

Johan Mathe, Adele Myers, Simon Mataigne et al.

Many machine learning tasks are invariant under the action of a group $G$ of transformations: signal classification can be invariant under translations, image classification under 2D rotations, and spherical-image classification under 3D rotations. The $G$-bispectrum is a principled complete invariant of a signal (retaining all all signal's information up to the group action) with proven benefits in machine learning and as a pooling layer in deep networks. However, its deployment has been hampered by high computational cost and a patchwork of group-specific implementations. We present bispectrum, an open-source, fully unit-tested PyTorch library that implements selective $G$-bispectra for seven different group actions, as differentiable modules that can be directly incorporated into machine learning pipelines and deep learning architectures. For finite groups $G$, selectivity reduces the computational cost from $O(|G|^2)$ to $O(|G|)$. For planar rotations, we leverage the disk bispectrum. For spherical 3D rotations, we introduce an augmented selective bispectrum at band-limit $L$ which reduces the cost from $O(L^3)$ to $Θ(L^2)$ coefficients. We profile the entire library (for which we implemented various compute optimizations), showing that it delivers near-exact $G$-invariance with its selective $G$-bispectra computed in sub-millisecond time on GPU (up to commonly used bandlimits). We evaluate the benefits of incorporating $G$-bispectra as pooling layers into deep learning architectures on three classical benchmark datasets --comparing against norm pooling, gated pooling, Fourier-ELU pooling, max pooling, and (non-equivariant) data-augmented convolutional baselines. Results show that $G$-bispectra consistently outperform alternatives in the low-data, moderate-capacity regime.

Guillermo Bernárdez, Lev Telyatnikov, Marco Montagna et al.

This paper describes the 2nd edition of the ICML Topological Deep Learning Challenge that was hosted within the ICML 2024 ELLIS Workshop on Geometry-grounded Representation Learning and Generative Modeling (GRaM). The challenge focused on the problem of representing data in different discrete topological domains in order to bridge the gap between Topological Deep Learning (TDL) and other types of structured datasets (e.g. point clouds, graphs). Specifically, participants were asked to design and implement topological liftings, i.e. mappings between different data structures and topological domains --like hypergraphs, or simplicial/cell/combinatorial complexes. The challenge received 52 submissions satisfying all the requirements. This paper introduces the main scope of the challenge, and summarizes the main results and findings.

David Klindt, Sophia Sanborn, Francisco Acosta et al.

Single neurons in neural networks are often interpretable in that they represent individual, intuitively meaningful features. However, many neurons exhibit $\textit{mixed selectivity}$, i.e., they represent multiple unrelated features. A recent hypothesis proposes that features in deep networks may be represented in $\textit{superposition}$, i.e., on non-orthogonal axes by multiple neurons, since the number of possible interpretable features in natural data is generally larger than the number of neurons in a given network. Accordingly, we should be able to find meaningful directions in activation space that are not aligned with individual neurons. Here, we propose (1) an automated method for quantifying visual interpretability that is validated against a large database of human psychophysics judgments of neuron interpretability, and (2) an approach for finding meaningful directions in network activation space. We leverage these methods to discover directions in convolutional neural networks that are more intuitively meaningful than individual neurons, as we confirm and investigate in a series of analyses. Moreover, we apply the same method to three recent datasets of visual neural responses in the brain and find that our conclusions largely transfer to real neural data, suggesting that superposition might be deployed by the brain. This also provides a link with disentanglement and raises fundamental questions about robust, efficient and factorized representations in both artificial and biological neural systems.

Sophia Sanborn, Nina Miolane

We introduce a general method for achieving robust group-invariance in group-equivariant convolutional neural networks ($G$-CNNs), which we call the $G$-triple-correlation ($G$-TC) layer. The approach leverages the theory of the triple-correlation on groups, which is the unique, lowest-degree polynomial invariant map that is also complete. Many commonly used invariant maps--such as the max--are incomplete: they remove both group and signal structure. A complete invariant, by contrast, removes only the variation due to the actions of the group, while preserving all information about the structure of the signal. The completeness of the triple correlation endows the $G$-TC layer with strong robustness, which can be observed in its resistance to invariance-based adversarial attacks. In addition, we observe that it yields measurable improvements in classification accuracy over standard Max $G$-Pooling in $G$-CNN architectures. We provide a general and efficient implementation of the method for any discretized group, which requires only a table defining the group's product structure. We demonstrate the benefits of this method for $G$-CNNs defined on both commutative and non-commutative groups--$SO(2)$, $O(2)$, $SO(3)$, and $O(3)$ (discretized as the cyclic $C8$, dihedral $D16$, chiral octahedral $O$ and full octahedral $O_h$ groups)--acting on $\mathbb{R}^2$ and $\mathbb{R}^3$ on both $G$-MNIST and $G$-ModelNet10 datasets.

Alice Le Brigant, Jules Deschamps, Antoine Collas et al.

We introduce the information geometry module of the Python package Geomstats. The module first implements Fisher-Rao Riemannian manifolds of widely used parametric families of probability distributions, such as normal, gamma, beta, Dirichlet distributions, and more. The module further gives the Fisher-Rao Riemannian geometry of any parametric family of distributions of interest, given a parameterized probability density function as input. The implemented Riemannian geometry tools allow users to compare, average, interpolate between distributions inside a given family. Importantly, such capabilities open the door to statistics and machine learning on probability distributions. We present the object-oriented implementation of the module along with illustrative examples and show how it can be used to perform learning on manifolds of parametric probability distributions.

Adele Myers, Nina Miolane

We propose a metric learning paradigm, Regression-based Elastic Metric Learning (REML), which optimizes the elastic metric for geodesic regression on the manifold of discrete curves. Geodesic regression is most accurate when the chosen metric models the data trajectory close to a geodesic on the discrete curve manifold. When tested on cell shape trajectories, regression with REML's learned metric has better predictive power than with the conventionally used square-root-velocity (SRV) metric.

Mathilde Papillon, Mariel Pettee, Nina Miolane

Using Artificial Intelligence (AI) to create dance choreography with intention is still at an early stage. Methods that conditionally generate dance sequences remain limited in their ability to follow choreographer-specific creative direction, often relying on external prompts or supervised learning. In the same vein, fully annotated dance datasets are rare and labor intensive. To fill this gap and help leverage deep learning as a meaningful tool for choreographers, we propose "PirouNet", a semi-supervised conditional recurrent variational autoencoder together with a dance labeling web application. PirouNet allows dance professionals to annotate data with their own subjective creative labels and subsequently generate new bouts of choreography based on their aesthetic criteria. Thanks to the proposed semi-supervised approach, PirouNet only requires a small portion of the dataset to be labeled, typically on the order of 1%. We demonstrate PirouNet's capabilities as it generates original choreography based on the "Laban Time Effort", an established dance notion describing intention for a movement's time dynamics. We extensively evaluate PirouNet's dance creations through a series of qualitative and quantitative metrics, validating its applicability as a tool for choreographers.

Simon Mataigne, Johan Mathe, Sophia Sanborn et al.

An important problem in signal processing and deep learning is to achieve \textit{invariance} to nuisance factors not relevant for the task. Since many of these factors are describable as the action of a group $G$ (e.g. rotations, translations, scalings), we want methods to be $G$-invariant. The $G$-Bispectrum extracts every characteristic of a given signal up to group action: for example, the shape of an object in an image, but not its orientation. Consequently, the $G$-Bispectrum has been incorporated into deep neural network architectures as a computational primitive for $G$-invariance\textemdash akin to a pooling mechanism, but with greater selectivity and robustness. However, the computational cost of the $G$-Bispectrum ($\mathcal{O}(|G|^2)$, with $|G|$ the size of the group) has limited its widespread adoption. Here, we show that the $G$-Bispectrum computation contains redundancies that can be reduced into a \textit{selective $G$-Bispectrum} with $\mathcal{O}(|G|)$ complexity. We prove desirable mathematical properties of the selective $G$-Bispectrum and demonstrate how its integration in neural networks enhances accuracy and robustness compared to traditional approaches, while enjoying considerable speeds-up compared to the full $G$-Bispectrum.

Franco Terranova, Guillermo Bernardez, Albert Cabellos-Aparicio et al.

Graph combinatorial optimization (GCO) has attracted growing interest, as many NP-hard problems naturally admit graph formulations, yet their combinatorial explosion renders exact methods computationally intractable. Recent advances in Reinforcement Learning (RL) combined with Graph Neural Networks (GNNs) have significantly improved learning-based GCO solvers. However, existing approaches face limitations in both generalization across diverse graph instances and computational scalability as action spaces grow. To address both challenges, we introduce projection agents, a novel RL-GCO approach that operates directly in a continuous GNN-based action embedding space, predicting a desired latent action in a single forward pass and subsequently decoding it into a valid discrete action. Additionally, we enable fair comparison across RL methods through a shared embedding space for both observations and actions. Across diverse benchmarks, our approach achieves up to 16.2x faster inference and up to 40% better generalization than existing solutions using only simple nearest-neighbor decoding, while opening the door to strong RL performance in super-linear decision spaces with multiple interdependent variables. Finally, we release LaGCO-RL, a Python library that automates latent action-space construction and supports existing RL-GCO solutions, promoting reproducibility and adaptation to new GCO benchmarks.

Thibault Niederhauser, Adam Lester, Nina Miolane et al.

Hippocampal place cells can encode spatial locations of an animal in physical or task-relevant spaces. We simulated place cell populations that encoded either Euclidean- or graph-based positions of a rat navigating to goal nodes in a maze with a graph topology, and used manifold learning methods such as UMAP and Autoencoders (AE) to analyze these neural population activities. The structure of the latent spaces learned by the AE reflects their true geometric structure, while PCA fails to do so and UMAP is less robust to noise. Our results support future applications of AE architectures to decipher the geometry of spatial encoding in the brain.

Simon Mataigne, P. -A. Absil, Nina Miolane

We give bounds on geodesic distances on the Stiefel manifold, derived from new geometric insights. The considered geodesic distances are induced by the one-parameter family of Riemannian metrics introduced by Hüper et al. (2021), which contains the well-known Euclidean and canonical metrics. First, we give the best Lipschitz constants between the distances induced by any two members of the family of metrics. Then, we give a lower and an upper bound on the geodesic distance by the easily computable Frobenius distance. We give explicit families of pairs of matrices that depend on the parameter of the metric and the dimensions of the manifold, where the lower and the upper bound are attained. These bounds aim at improving the theoretical guarantees and performance of minimal geodesic computation algorithms by reducing the initial velocity search space. In addition, these findings contribute to advancing the understanding of geodesic distances on the Stiefel manifold and their applications.

Mathilde Papillon, Mariel Pettee, Nina Miolane

We summarize the model and results of PirouNet, a semi-supervised recurrent variational autoencoder. Given a small amount of dance sequences labeled with qualitative choreographic annotations, PirouNet conditionally generates dance sequences in the style of the choreographer.

Nicolas Legendre, Khanh Dao Duc, Nina Miolane

Recent advances in variational autoencoders (VAEs) have enabled learning latent manifolds as compact Lie groups, such as $SO(d)$. Since this approach assumes that data lies on a subspace that is homeomorphic to the Lie group itself, we here investigate how this assumption holds in the context of images that are generated by projecting a $d$-dimensional volume with unknown pose in $SO(d)$. Upon examining different theoretical candidates for the group and image space, we show that the attempt to define a group action on the data space generally fails, as it requires more specific geometric constraints on the volume. Using geometric VAEs, our experiments confirm that this constraint is key to proper pose inference, and we discuss the potential of these results for applications and future work.

Giovanni Luca Marchetti, Daniel Kunin, Adele Myers et al.

How do neural networks trained over sequences acquire the ability to perform structured operations, such as arithmetic, geometric, and algorithmic computation? To gain insight into this question, we introduce the sequential group composition task. In this task, networks receive a sequence of elements from a finite group encoded in a real vector space and must predict their cumulative product. The task can be order-sensitive and requires a nonlinear architecture to be learned. Our analysis isolates the roles of the group structure, encoding statistics, and sequence length in shaping learning. We prove that two-layer networks learn this task one irreducible representation of the group at a time in an order determined by the Fourier statistics of the encoding. These networks can perfectly learn the task, but doing so requires a hidden width exponential in the sequence length $k$. In contrast, we show how deeper models exploit the associativity of the task to dramatically improve this scaling: recurrent neural networks compose elements sequentially in $k$ steps, while multilayer networks compose adjacent pairs in parallel in $\log k$ layers. Overall, the sequential group composition task offers a tractable window into the mechanics of deep learning.

Lev Telyatnikov, Guillermo Bernardez, Marco Montagna et al.

This work introduces TopoBench, an open-source library designed to standardize benchmarking and accelerate research in topological deep learning (TDL). TopoBench decomposes TDL into a sequence of independent modules for data generation, loading, transforming and processing, as well as model training, optimization and evaluation. This modular organization provides flexibility for modifications and facilitates the adaptation and optimization of various TDL pipelines. A key feature of TopoBench is its support for transformations and lifting across topological domains. Mapping the topology and features of a graph to higher-order topological domains, such as simplicial and cell complexes, enables richer data representations and more fine-grained analyses. The applicability of TopoBench is demonstrated by benchmarking several TDL architectures across diverse tasks and datasets.

Nina Miolane, Alice Le Brigant, Johan Mathe et al.

We introduce Geomstats, an open-source Python toolbox for computations and statistics on nonlinear manifolds, such as hyperbolic spaces, spaces of symmetric positive definite matrices, Lie groups of transformations, and many more. We provide object-oriented and extensively unit-tested implementations. Among others, manifolds come equipped with families of Riemannian metrics, with associated exponential and logarithmic maps, geodesics and parallel transport. Statistics and learning algorithms provide methods for estimation, clustering and dimension reduction on manifolds. All associated operations are vectorized for batch computation and provide support for different execution backends, namely NumPy, PyTorch and TensorFlow, enabling GPU acceleration. This paper presents the package, compares it with related libraries and provides relevant code examples. We show that Geomstats provides reliable building blocks to foster research in differential geometry and statistics, and to democratize the use of Riemannian geometry in machine learning applications. The source code is freely available under the MIT license at \url{geomstats.ai}.

Theodore Papamarkou, Tolga Birdal, Michael Bronstein et al.

Topological deep learning (TDL) is a rapidly evolving field that uses topological features to understand and design deep learning models. This paper posits that TDL is the new frontier for relational learning. TDL may complement graph representation learning and geometric deep learning by incorporating topological concepts, and can thus provide a natural choice for various machine learning settings. To this end, this paper discusses open problems in TDL, ranging from practical benefits to theoretical foundations. For each problem, it outlines potential solutions and future research opportunities. At the same time, this paper serves as an invitation to the scientific community to actively participate in TDL research to unlock the potential of this emerging field.

Mustafa Hajij, Mathilde Papillon, Florian Frantzen et al.

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://pyt-team.github.io/}{https://pyt-team.github.io/.

Rubén Ballester, Pablo Hernández-García, Mathilde Papillon et al.

Topological Deep Learning seeks to enhance the predictive performance of neural network models by harnessing topological structures in input data. Topological neural networks operate on spaces such as cell complexes and hypergraphs, that can be seen as generalizations of graphs. In this work, we introduce the Cellular Transformer (CT), a novel architecture that generalizes graph-based transformers to cell complexes. First, we propose a new formulation of the usual self- and cross-attention mechanisms, tailored to leverage incidence relations in cell complexes, e.g., edge-face and node-edge relations. Additionally, we propose a set of topological positional encodings specifically designed for cell complexes. By transforming three graph datasets into cell complex datasets, our experiments reveal that CT not only achieves state-of-the-art performance, but it does so without the need for more complex enhancements such as virtual nodes, in-domain structural encodings, or graph rewiring.

Guillermo Bernárdez, Miquel Ferriol-Galmés, Carlos Güemes-Palau et al.

Computer networks are the foundation of modern digital infrastructure, facilitating global communication and data exchange. As demand for reliable high-bandwidth connectivity grows, advanced network modeling techniques become increasingly essential to optimize performance and predict network behavior. Traditional modeling methods, such as packet-level simulators and queueing theory, have notable limitations --either being computationally expensive or relying on restrictive assumptions that reduce accuracy. In this context, the deep learning-based RouteNet family of models has recently redefined network modeling by showing an unprecedented cost-performance trade-off. In this work, we revisit RouteNet's sophisticated design and uncover its hidden connection to Topological Deep Learning (TDL), an emerging field that models higher-order interactions beyond standard graph-based methods. We demonstrate that, although originally formulated as a heterogeneous Graph Neural Network, RouteNet serves as the first instantiation of a new form of TDL. More specifically, this paper presents OrdGCCN, a novel TDL framework that introduces the notion of ordered neighbors in arbitrary discrete topological spaces, and shows that RouteNet's architecture can be naturally described as an ordered topological neural network. To the best of our knowledge, this marks the first successful real-world application of state-of-the-art TDL principles --which we confirm through extensive testbed experiments--, laying the foundation for the next generation of ordered TDL-driven applications.

David Klindt, Charles O'Neill, Patrik Reizinger et al.

Understanding how information is represented in neural networks is a fundamental challenge in both neuroscience and artificial intelligence. Despite their nonlinear architectures, recent evidence suggests that neural networks encode features in superposition, meaning that input concepts are linearly overlaid within the network's representations. We present a perspective that explains this phenomenon and provides a foundation for extracting interpretable representations from neural activations. Our theoretical framework consists of three steps: (1) Identifiability theory shows that neural networks trained for classification recover latent features up to a linear transformation. (2) Sparse coding methods can extract disentangled features from these representations by leveraging principles from compressed sensing. (3) Quantitative interpretability metrics provide a means to assess the success of these methods, ensuring that extracted features align with human-interpretable concepts. By bridging insights from theoretical neuroscience, representation learning, and interpretability research, we propose an emerging perspective on understanding neural representations in both artificial and biological systems. Our arguments have implications for neural coding theories, AI transparency, and the broader goal of making deep learning models more interpretable.

Martin Carrasco, Guillermo Bernardez, Marco Montagna et al.

While Graph Neural Networks (GNNs) have proven highly effective at modeling relational data, pairwise connections cannot fully capture multi-way relationships naturally present in complex real-world systems. In response to this, Topological Deep Learning (TDL) leverages more general combinatorial representations -- such as simplicial or cellular complexes -- to accommodate higher-order interactions. Existing TDL methods often extend GNNs through Higher-Order Message Passing (HOMP), but face critical \emph{scalability challenges} due to \textit{(i)} a combinatorial explosion of message-passing routes, and \textit{(ii)} significant complexity overhead from the propagation mechanism. This work presents HOPSE (Higher-Order Positional and Structural Encoder), an alternative method to solve tasks involving higher-order interactions \emph{without message passing}. Instead, HOPSE breaks \emph{arbitrary higher-order domains} into their neighborhood relationships using a Hasse graph decomposition. This method shows that decoupling the representation learning of neighborhood topology from that of attributes results in lower computational complexity, casting doubt on the need for HOMP. The experiments on molecular graph tasks and topological benchmarks show that HOPSE matches performance on traditional TDL datasets and outperforms HOMP methods on topological tasks, achieving up to $7\times$ speedups over HOMP-based models, opening a new path for scalable TDL.

Adele Myers, Nina Miolane

In many computer vision and shape analysis tasks, practitioners are interested in learning from the shape of the object in an image, while disregarding the object's orientation. To this end, it is valuable to define a rotation-invariant representation of images, retaining all information about that image, but disregarding the way an object is rotated in the frame. To be practical for learning tasks, this representation must be computationally efficient for large datasets and invertible, so the representation can be visualized in image space. To this end, we present the selective disk bispectrum: a fast, rotation-invariant representation for image shape analysis. While the translational bispectrum has long been used as a translational invariant representation for 1-D and 2-D signals, its extension to 2-D (disk) rotational invariance on images has been hindered by the absence of an invertible formulation and its cubic complexity. In this work, we derive an explicit inverse for the disk bispectrum, which allows us to define a "selective" disk bispectrum, which only uses the minimal number of coefficients needed for faithful shape recovery. We show that this representation enables multi-reference alignment for rotated images-a task previously intractable for disk bispectrum methods. These results establish the disk bispectrum as a practical and theoretically grounded tool for learning on rotation-invariant shape data.

Louis Van Langendonck, Guillermo Bernárdez, Nina Miolane et al.

A fundamental challenge in graph learning is understanding how models generalize to new, unseen graphs. While synthetic benchmarks offer controlled settings for analysis, existing approaches are confined to single-graph, transductive settings where models train and test on the same graph structure. Addressing this gap, we introduce GraphUniverse, a framework for generating entire families of graphs to enable the first systematic evaluation of inductive generalization at scale. Our core innovation is the generation of graphs with persistent semantic communities, ensuring conceptual consistency while allowing fine-grained control over structural properties like homophily and degree distributions. This enables crucial but underexplored robustness tests, such as performance under controlled distribution shifts. Benchmarking a wide range of architectures -- from GNNs to graph transformers and topological architectures -- reveals that strong transductive performance is a poor predictor of inductive generalization. Furthermore, we find that robustness to distribution shift is highly sensitive not only to model architecture choice but also to the initial graph regime (e.g., high vs. low homophily). Beyond benchmarking, GraphUniverse's flexibility and scalability can facilitate the development of robust and truly generalizable architectures -- including next-generation graph foundation models. An interactive demo is available at https://graphuniverse.streamlit.app.

Laura Baracaldo, Blythe King, Haoran Yan et al.

Cell boundary information is crucial for analyzing cell behaviors from time-lapse microscopy videos. Existing supervised cell segmentation tools, such as ImageJ, require tuning various parameters and rely on restrictive assumptions about the shape of the objects. While recent supervised segmentation tools based on convolutional neural networks enhance accuracy, they depend on high-quality labeled images, making them unsuitable for segmenting new types of objects not in the database. We developed a novel unsupervised cell segmentation algorithm based on fast Gaussian processes for noisy microscopy images without the need for parameter tuning or restrictive assumptions about the shape of the object. We derived robust thresholding criteria adaptive for heterogeneous images containing distinct brightness at different parts to separate objects from the background, and employed watershed segmentation to distinguish touching cell objects. Both simulated studies and real-data analysis of large microscopy images demonstrate the scalability and accuracy of our approach compared with the alternatives.

Louisa Cornelis, Guillermo Bernárdez, Haewon Jeong et al.

Personalization in machine learning involves tailoring models to individual users by incorporating personal attributes such as demographic or medical data. While personalization can improve prediction accuracy, it may also amplify biases and reduce explainability. This work introduces a unified framework to evaluate the impact of personalization on both prediction accuracy and explanation quality across classification and regression tasks. We derive novel upper bounds for the number of personal attributes that can be used to reliably validate benefits of personalization. Our analysis uncovers key trade-offs. We show that regression models can potentially utilize more personal attributes than classification models. We also demonstrate that improvements in prediction accuracy due to personalization do not necessarily translate to enhanced explainability -- underpinning the importance to evaluate both metrics when personalizing machine learning models in critical settings such as healthcare. Validated with a real-world dataset, this framework offers practical guidance for balancing accuracy, fairness, and interpretability in personalized models.

Claire Donnat, Axel Levy, Frederic Poitevin et al.

Recent breakthroughs in high-resolution imaging of biomolecules in solution with cryo-electron microscopy (cryo-EM) have unlocked new doors for the reconstruction of molecular volumes, thereby promising further advances in biology, chemistry, and pharmacological research. Recent next-generation volume reconstruction algorithms that combine generative modeling with end-to-end unsupervised deep learning techniques have shown promising preliminary results, but still face considerable technical and theoretical hurdles when applied to experimental cryo-EM images. In light of the proliferation of such methods, we propose here a critical review of recent advances in the field of deep generative modeling for cryo-EM volume reconstruction. The present review aims to (i) unify and compare these new methods using a consistent statistical framework, (ii) present them using a terminology familiar to machine learning researchers and computational biologists with no specific background in cryo-EM, and (iii) provide the necessary perspective on current advances to highlight their relative strengths and weaknesses, along with outstanding bottlenecks and avenues for improvements in the field. This review might also raise the interest of computer vision practitioners, as it highlights significant limits of deep generative models in low signal-to-noise regimes -- therefore emphasizing a need for new theoretical and methodological developments.

Faria Huq, Adrish Dey, Sahra Yusuf et al.

We consider the problem of graph-matching on a network of 3D shapes with uncertainty quantification. We assume that the pairwise shape correspondences are efficiently represented as \emph{functional maps}, that match real-valued functions defined over pairs of shapes. By modeling functional maps between nearly isometric shapes as elements of the Lie group $SO(n)$, we employ \emph{synchronization} to enforce cycle consistency of the collection of functional maps over the graph, hereby enhancing the accuracy of the individual maps. We further introduce a tempered Bayesian probabilistic inference framework on $SO(n)$. Our framework enables: (i) synchronization of functional maps as maximum-a-posteriori estimation on the Riemannian manifold of functional maps, (ii) sampling the solution space in our energy based model so as to quantify uncertainty in the synchronization problem. We dub the latter \emph{Riemannian Langevin Functional Map (RLFM) Sampler}. Our experiments demonstrate that constraining the synchronization on the Riemannian manifold $SO(n)$ improves the estimation of the functional maps, while our RLFM sampler provides for the first time an uncertainty quantification of the results.

Nina Miolane, Susan Holmes

Manifold-valued data naturally arises in medical imaging. In cognitive neuroscience, for instance, brain connectomes base the analysis of coactivation patterns between different brain regions on the analysis of the correlations of their functional Magnetic Resonance Imaging (fMRI) time series - an object thus constrained by construction to belong to the manifold of symmetric positive definite matrices. One of the challenges that naturally arises consists of finding a lower-dimensional subspace for representing such manifold-valued data. Traditional techniques, like principal component analysis, are ill-adapted to tackle non-Euclidean spaces and may fail to achieve a lower-dimensional representation of the data - thus potentially pointing to the absence of lower-dimensional representation of the data. However, these techniques are restricted in that: (i) they do not leverage the assumption that the connectomes belong on a pre-specified manifold, therefore discarding information; (ii) they can only fit a linear subspace to the data. In this paper, we are interested in variants to learn potentially highly curved submanifolds of manifold-valued data. Motivated by the brain connectomes example, we investigate a latent variable generative model, which has the added benefit of providing us with uncertainty estimates - a crucial quantity in the medical applications we are considering. While latent variable models have been proposed to learn linear and nonlinear spaces for Euclidean data, or geodesic subspaces for manifold data, no intrinsic latent variable model exists to learn nongeodesic subspaces for manifold data. This paper fills this gap and formulates a Riemannian variational autoencoder with an intrinsic generative model of manifold-valued data. We evaluate its performances on synthetic and real datasets by introducing the formalism of weighted Riemannian submanifolds.

Nina Miolane, Frédéric Poitevin, Yee-Ting Li et al.

Cryo-electron microscopy (cryo-EM) is capable of producing reconstructed 3D images of biomolecules at near-atomic resolution. As such, it represents one of the most promising imaging techniques in structural biology. However, raw cryo-EM images are only highly corrupted - noisy and band-pass filtered - 2D projections of the target 3D biomolecules. Reconstructing the 3D molecular shape starts with the removal of image outliers, the estimation of the orientation of the biomolecule that has produced the given 2D image, and the estimation of camera parameters to correct for intensity defects. Current techniques performing these tasks are often computationally expensive, while the dataset sizes keep growing. There is a need for next-generation algorithms that preserve accuracy while improving speed and scalability. In this paper, we combine variational autoencoders (VAEs) and generative adversarial networks (GANs) to learn a low-dimensional latent representation of cryo-EM images. We perform an exploratory analysis of the obtained latent space, that is shown to have a structure of "orbits", in the sense of Lie group theory, consistent with the acquisition procedure of cryo-EM images. This analysis leads us to design an estimation method for orientation and camera parameters of single-particle cryo-EM images, together with an outliers detection procedure. As such, it opens the door to geometric approaches for unsupervised estimations of orientations and camera parameters, making possible fast cryo-EM biomolecule reconstruction.

Johan Mathe, Nina Miolane, Nicolas Sebastien et al.

Photovoltaic (PV) power generation has emerged as one of the lead renewable energy sources. Yet, its production is characterized by high uncertainty, being dependent on weather conditions like solar irradiance and temperature. Predicting PV production, even in the 24-hour forecast, remains a challenge and leads energy providers to left idling - often carbon emitting - plants. In this paper, we introduce a Long-Term Recurrent Convolutional Network using Numerical Weather Predictions (NWP) to predict, in turn, PV production in the 24-hour and 48-hour forecast horizons. This network architecture fully leverages both temporal and spatial weather data, sampled over the whole geographical area of interest. We train our model on an NWP dataset from the National Oceanic and Atmospheric Administration (NOAA) to predict spatially aggregated PV production in Germany. We compare its performance to the persistence model and state-of-the-art methods.

Nina Miolane, Johan Mathe, Claire Donnat et al.

We introduce geomstats, a python package that performs computations on manifolds such as hyperspheres, hyperbolic spaces, spaces of symmetric positive definite matrices and Lie groups of transformations. We provide efficient and extensively unit-tested implementations of these manifolds, together with useful Riemannian metrics and associated Exponential and Logarithm maps. The corresponding geodesic distances provide a range of intuitive choices of Machine Learning loss functions. We also give the corresponding Riemannian gradients. The operations implemented in geomstats are available with different computing backends such as numpy, tensorflow and keras. We have enabled GPU implementation and integrated geomstats manifold computations into keras deep learning framework. This paper also presents a review of manifolds in machine learning and an overview of the geomstats package with examples demonstrating its use for efficient and user-friendly Riemannian geometry.

Benjamin Hou, Nina Miolane, Bishesh Khanal et al.

Pose estimation, i.e. predicting a 3D rigid transformation with respect to a fixed co-ordinate frame in, SE(3), is an omnipresent problem in medical image analysis with applications such as: image rigid registration, anatomical standard plane detection, tracking and device/camera pose estimation. Deep learning methods often parameterise a pose with a representation that separates rotation and translation. As commonly available frameworks do not provide means to calculate loss on a manifold, regression is usually performed using the L2-norm independently on the rotation's and the translation's parameterisations, which is a metric for linear spaces that does not take into account the Lie group structure of SE(3). In this paper, we propose a general Riemannian formulation of the pose estimation problem. We propose to train the CNN directly on SE(3) equipped with a left-invariant Riemannian metric, coupling the prediction of the translation and rotation defining the pose. At each training step, the ground truth and predicted pose are elements of the manifold, where the loss is calculated as the Riemannian geodesic distance. We then compute the optimisation direction by back-propagating the gradient with respect to the predicted pose on the tangent space of the manifold SE(3) and update the network weights. We thoroughly evaluate the effectiveness of our loss function by comparing its performance with popular and most commonly used existing methods, on tasks such as image-based localisation and intensity-based 2D/3D registration. We also show that hyper-parameters, used in our loss function to weight the contribution between rotations and translations, can be intrinsically calculated from the dataset to achieve greater performance margins.

Nina Miolane, Susan Holmes, Xavier Pennec

We use tools from geometric statistics to analyze the usual estimation procedure of a template shape. This applies to shapes from landmarks, curves, surfaces, images etc. We demonstrate the asymptotic bias of the template shape estimation using the stratified geometry of the shape space. We give a Taylor expansion of the bias with respect to a parameter $σ$ describing the measurement error on the data. We propose two bootstrap procedures that quantify the bias and correct it, if needed. They are applicable for any type of shape data. We give a rule of thumb to provide intuition on whether the bias has to be corrected. This exhibits the parameters that control the bias' magnitude. We illustrate our results on simulated and real shape data.