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Add to EdgeThe Manifold Density Function: An Intrinsic Method for the Validation of Manifold Learning
Feb 14, 2024
We introduce the manifold density function, which is an intrinsic method to validate manifold learning techniques. Our approach adapts and extends Ripley's $K$-function, and categorizes in an unsupervised setting the extent to which an output of a manifold learning algorithm captures the structure of a latent manifold. Our manifold density function generalizes to broad classes of Riemannian manifolds. In particular, we extend the manifold density function to general two-manifolds using the Gauss-Bonnet theorem, and demonstrate that the manifold density function for hypersurfaces is well approximated using the first Laplacian eigenvalue. We prove desirable convergence and robustness properties.
Position Paper: Challenges and Opportunities in Topological Deep Learning
Feb 14, 2024Topological deep learning (TDL) is a rapidly evolving field that uses topological features to understand and design deep learning models. This paper posits that 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.
Mapping the Multiverse of Latent Representations
Feb 02, 2024Echoing recent calls to counter reliability and robustness concerns in machine learning via multiverse analysis, we present PRESTO, a principled framework for mapping the multiverse of machine-learning models that rely on latent representations. Although such models enjoy widespread adoption, the variability in their embeddings remains poorly understood, resulting in unnecessary complexity and untrustworthy representations. Our framework uses persistent homology to characterize the latent spaces arising from different combinations of diverse machine-learning methods, (hyper)parameter configurations, and datasets, allowing us to measure their pairwise (dis)similarity and statistically reason about their distributions. As we demonstrate both theoretically and empirically, our pipeline preserves desirable properties of collections of latent representations, and it can be leveraged to perform sensitivity analysis, detect anomalous embeddings, or efficiently and effectively navigate hyperparameter search spaces.
Simplicial Representation Learning with Neural $k$-forms
Dec 13, 2023Geometric deep learning extends deep learning to incorporate information about the geometry and topology data, especially in complex domains like graphs. Despite the popularity of message passing in this field, it has limitations such as the need for graph rewiring, ambiguity in interpreting data, and over-smoothing. In this paper, we take a different approach, focusing on leveraging geometric information from simplicial complexes embedded in $\mathbb{R}^n$ using node coordinates. We use differential k-forms in \mathbb{R}^n to create representations of simplices, offering interpretability and geometric consistency without message passing. This approach also enables us to apply differential geometry tools and achieve universal approximation. Our method is efficient, versatile, and applicable to various input complexes, including graphs, simplicial complexes, and cell complexes. It outperforms existing message passing neural networks in harnessing information from geometrical graphs with node features serving as coordinates.
Metric Space Magnitude for Evaluating Unsupervised Representation Learning
Nov 27, 2023The magnitude of a metric space was recently established as a novel invariant, providing a measure of the `effective size' of a space across multiple scales. By capturing both geometrical and topological properties of data, magnitude is poised to address challenges in unsupervised representation learning tasks. We formalise a novel notion of dissimilarity between magnitude functions of finite metric spaces and use them to derive a quality measure for dimensionality reduction tasks. Our measure is provably stable under perturbations of the data, can be efficiently calculated, and enables a rigorous multi-scale comparison of embeddings. We show the utility of our measure in an experimental suite that comprises different domains and tasks, including the comparison of data visualisations.
Differentiable Euler Characteristic Transforms for Shape Classification
Oct 11, 2023The Euler Characteristic Transform (ECT) has proven to be a powerful representation, combining geometrical and topological characteristics of shapes and graphs. However, the ECT was hitherto unable to learn task-specific representations. We overcome this issue and develop a novel computational layer that enables learning the ECT in an end-to-end fashion. Our method DECT is fast and computationally efficient, while exhibiting performance on a par with more complex models in both graph and point cloud classification tasks. Moreover, we show that this seemingly unexpressive statistic still provides the same topological expressivity as more complex topological deep learning layers provide.
Filtration Surfaces for Dynamic Graph Classification
Sep 07, 2023Existing approaches for classifying dynamic graphs either lift graph kernels to the temporal domain, or use graph neural networks (GNNs). However, current baselines have scalability issues, cannot handle a changing node set, or do not take edge weight information into account. We propose filtration surfaces, a novel method that is scalable and flexible, to alleviate said restrictions. We experimentally validate the efficacy of our model and show that filtration surfaces outperform previous state-of-the-art baselines on datasets that rely on edge weight information. Our method does so while being either completely parameter-free or having at most one parameter, and yielding the lowest overall standard deviation.
Topologically-Regularized Multiple Instance Learning for Red Blood Cell Disease Classification
Jul 26, 2023
Diagnosing rare anemia disorders using microscopic images is challenging for skilled specialists and machine-learning methods alike. Due to thousands of disease-relevant cells in a single blood sample, this constitutes a complex multiple-instance learning (MIL) problem. While the spatial neighborhood of red blood cells is not meaningful per se, the topology, i.e., the geometry of blood samples as a whole, contains informative features to remedy typical MIL issues, such as vanishing gradients and overfitting when training on limited data. We thus develop a topology-based approach that extracts multi-scale topological features from bags of single red blood cell images. The topological features are used to regularize the model, enforcing the preservation of characteristic topological properties of the data. Applied to a dataset of 71 patients suffering from rare anemia disorders with 521 microscopic images of red blood cells, our experiments show that topological regularization is an effective method that leads to more than 3% performance improvements for the automated classification of rare anemia disorders based on single-cell images. This is the first approach that uses topological properties for regularizing the MIL process.
Evaluating the "Learning on Graphs" Conference Experience
Jun 01, 2023With machine learning conferences growing ever larger, and reviewing processes becoming increasingly elaborate, more data-driven insights into their workings are required. In this report, we present the results of a survey accompanying the first "Learning on Graphs" (LoG) Conference. The survey was directed to evaluate the submission and review process from different perspectives, including authors, reviewers, and area chairs alike.
MAGNet: Motif-Agnostic Generation of Molecules from Shapes
May 30, 2023
Recent advances in machine learning for molecules exhibit great potential for facilitating drug discovery from in silico predictions. Most models for molecule generation rely on the decomposition of molecules into frequently occurring substructures (motifs), from which they generate novel compounds. While motif representations greatly aid in learning molecular distributions, such methods struggle to represent substructures beyond their known motif set. To alleviate this issue and increase flexibility across datasets, we propose MAGNet, a graph-based model that generates abstract shapes before allocating atom and bond types. To this end, we introduce a novel factorisation of the molecules' data distribution that accounts for the molecules' global context and facilitates learning adequate assignments of atoms and bonds onto shapes. While the abstraction to shapes introduces greater complexity for distribution learning, we show the competitive performance of MAGNet on standard benchmarks. Importantly, we demonstrate that MAGNet's improved expressivity leads to molecules with more topologically distinct structures and, at the same time, diverse atom and bond assignments.