Matthew Thorpe

Tolou Shadbahr, Michael Roberts, Jan Stanczuk et al.

Classifying samples in incomplete datasets is a common aim for machine learning practitioners, but is non-trivial. Missing data is found in most real-world datasets and these missing values are typically imputed using established methods, followed by classification of the now complete, imputed, samples. The focus of the machine learning researcher is then to optimise the downstream classification performance. In this study, we highlight that it is imperative to consider the quality of the imputation. We demonstrate how the commonly used measures for assessing quality are flawed and propose a new class of discrepancy scores which focus on how well the method recreates the overall distribution of the data. To conclude, we highlight the compromised interpretability of classifier models trained using poorly imputed data.

Xinran Liu, Yikun Bai, Huy Tran et al.

Optimal transport and its related problems, including optimal partial transport, have proven to be valuable tools in machine learning for computing meaningful distances between probability or positive measures. This success has led to a growing interest in defining transport-based distances that allow for comparing signed measures and, more generally, multi-channeled signals. Transport $\mathrm{L}^{p}$ distances are notable extensions of the optimal transport framework to signed and possibly multi-channeled signals. In this paper, we introduce partial transport $\mathrm{L}^{p}$ distances as a new family of metrics for comparing generic signals, benefiting from the robustness of partial transport distances. We provide theoretical background such as the existence of optimal plans and the behavior of the distance in various limits. Furthermore, we introduce the sliced variation of these distances, which allows for rapid comparison of generic signals. Finally, we demonstrate the application of the proposed distances in signal class separability and nearest neighbor classification.

Nicolás García Trillos, Ryan Murray, Matthew Thorpe

In the (special) smoothing spline problem one considers a variational problem with a quadratic data fidelity penalty and Laplacian regularisation. Higher order regularity can be obtained via replacing the Laplacian regulariser with a poly-Laplacian regulariser. The methodology is readily adapted to graphs and here we consider graph poly-Laplacian regularisation in a fully supervised, non-parametric, noise corrupted, regression problem. In particular, given a dataset $\{x_i\}_{i=1}^n$ and a set of noisy labels $\{y_i\}_{i=1}^n\subset\mathbb{R}$ we let $u_n:\{x_i\}_{i=1}^n\to\mathbb{R}$ be the minimiser of an energy which consists of a data fidelity term and an appropriately scaled graph poly-Laplacian term. When $y_i = g(x_i)+ξ_i$, for iid noise $ξ_i$, and using the geometric random graph, we identify (with high probability) the rate of convergence of $u_n$ to $g$ in the large data limit $n\to\infty$. Furthermore, our rate, up to logarithms, coincides with the known rate of convergence in the usual smoothing spline model.

Keaton Hamm, Caroline Moosmüller, Bernhard Schmitzer et al.

This paper aims at building the theoretical foundations for manifold learning algorithms in the space of absolutely continuous probability measures $\mathcal{P}_{\mathrm{a.c.}}(Ω)$ with $Ω$ a compact and convex subset of $\mathbb{R}^d$, metrized with the Wasserstein-2 distance $\mathbb{W}$. We begin by introducing a construction of submanifolds $Λ$ in $\mathcal{P}_{\mathrm{a.c.}}(Ω)$ equipped with metric $\mathbb{W}_Λ$, the geodesic restriction of $\mathbb{W}$ to $Λ$. In contrast to other constructions, these submanifolds are not necessarily flat, but still allow for local linearizations in a similar fashion to Riemannian submanifolds of $\mathbb{R}^d$. We then show how the latent manifold structure of $(Λ,\mathbb{W}_Λ)$ can be learned from samples $\{λ_i\}_{i=1}^N$ of $Λ$ and pairwise extrinsic Wasserstein distances $\mathbb{W}$ on $\mathcal{P}_{\mathrm{a.c.}}(Ω)$ only. In particular, we show that the metric space $(Λ,\mathbb{W}_Λ)$ can be asymptotically recovered in the sense of Gromov--Wasserstein from a graph with nodes $\{λ_i\}_{i=1}^N$ and edge weights $W(λ_i,λ_j)$. In addition, we demonstrate how the tangent space at a sample $λ$ can be asymptotically recovered via spectral analysis of a suitable ``covariance operator'' using optimal transport maps from $λ$ to sufficiently close and diverse samples $\{λ_i\}_{i=1}^N$. The paper closes with some explicit constructions of submanifolds $Λ$ and numerical examples on the recovery of tangent spaces through spectral analysis.

Yujie Zhu, Charles A. Hepburn, Matthew Thorpe et al.

In reinforcement learning with sparse rewards, demonstrations can accelerate learning, but determining when to imitate them remains challenging. We propose Smooth Policy Regularisation from Demonstrations (SPReD), a framework that addresses the fundamental question: when should an agent imitate a demonstration versus follow its own policy? SPReD uses ensemble methods to explicitly model Q-value distributions for both demonstration and policy actions, quantifying uncertainty for comparisons. We develop two complementary uncertainty-aware methods: a probabilistic approach estimating the likelihood of demonstration superiority, and an advantage-based approach scaling imitation by statistical significance. Unlike prevailing methods (e.g. Q-filter) that make binary imitation decisions, SPReD applies continuous, uncertainty-proportional regularisation weights, reducing gradient variance during training. Despite its computational simplicity, SPReD achieves remarkable gains in experiments across eight robotics tasks, outperforming existing approaches by up to a factor of 14 in complex tasks while maintaining robustness to demonstration quality and quantity. Our code is available at https://github.com/YujieZhu7/SPReD.

Adrien Weihs, Andrea Bertozzi, Matthew Thorpe

Higher-Order Hypergraph Learning (HOHL) was recently introduced as a principled alternative to classical hypergraph regularization, enforcing higher-order smoothness via powers of multiscale Laplacians induced by the hypergraph structure. Prior work established the well- and ill-posedness of HOHL through an asymptotic consistency analysis in geometric settings. We extend this theoretical foundation by proving the consistency of a truncated version of HOHL and deriving explicit convergence rates when HOHL is used as a regularizer in fully supervised learning. We further demonstrate its strong empirical performance in active learning and in datasets lacking an underlying geometric structure, highlighting HOHL's versatility and robustness across diverse learning settings.

Xinran Liu, Rocío Díaz Martín, Yikun Bai et al.

The optimal transport (OT) problem has gained significant traction in modern machine learning for its ability to: (1) provide versatile metrics, such as Wasserstein distances and their variants, and (2) determine optimal couplings between probability measures. To reduce the computational complexity of OT solvers, methods like entropic regularization and sliced optimal transport have been proposed. The sliced OT framework improves efficiency by comparing one-dimensional projections (slices) of high-dimensional distributions. However, despite their computational efficiency, sliced-Wasserstein approaches lack a transportation plan between the input measures, limiting their use in scenarios requiring explicit coupling. In this paper, we address two key questions: Can a transportation plan be constructed between two probability measures using the sliced transport framework? If so, can this plan be used to define a metric between the measures? We propose a "lifting" operation to extend one-dimensional optimal transport plans back to the original space of the measures. By computing the expectation of these lifted plans, we derive a new transportation plan, termed expected sliced transport (EST) plans. We prove that using the EST plan to weight the sum of the individual Euclidean costs for moving from one point to another results in a valid metric between the input discrete probability measures. We demonstrate the connection between our approach and the recently proposed min-SWGG, along with illustrative numerical examples that support our theoretical findings.

Adrien Weihs, Andrea Bertozzi, Matthew Thorpe

Hypergraphs provide a natural framework for modeling higher-order interactions, yet their theoretical underpinnings in semi-supervised learning remain limited. We provide an asymptotic consistency analysis of variational learning on random geometric hypergraphs, precisely characterizing the conditions ensuring the well-posedness of hypergraph learning as well as showing convergence to a weighted $p$-Laplacian equation. Motivated by this, we propose Higher-Order Hypergraph Learning (HOHL), which regularizes via powers of Laplacians from skeleton graphs for multiscale smoothness. HOHL converges to a higher-order Sobolev seminorm. Empirically, it performs strongly on standard baselines.

Zhengang Zhong, Yury Korolev, Matthew Thorpe

Laplace learning is a semi-supervised method, a solution for finding missing labels from a partially labeled dataset utilizing the geometry given by the unlabeled data points. The method minimizes a Dirichlet energy defined on a (discrete) graph constructed from the full dataset. In finite dimensions the asymptotics in the large (unlabeled) data limit are well understood with convergence from the graph setting to a continuum Sobolev semi-norm weighted by the Lebesgue density of the data-generating measure. The lack of the Lebesgue measure on infinite-dimensional spaces requires rethinking the analysis if the data aren't finite-dimensional. In this paper we make a first step in this direction by analyzing the setting when the data are generated by a Gaussian measure on a Hilbert space and proving pointwise convergence of the graph Dirichlet energy.

Mary Chriselda Antony Oliver, Michael Roberts, Carola-Bibiane Schönlieb et al.

The manifold hypothesis posits that high-dimensional data typically resides on low-dimensional sub spaces. In this paper, we assume manifold hypothesis to investigate graph-based semi-supervised learning methods. In particular, we examine Laplace Learning in the Wasserstein space, extending the classical notion of graph-based semi-supervised learning algorithms from finite-dimensional Euclidean spaces to an infinite-dimensional setting. To achieve this, we prove variational convergence of a discrete graph p- Dirichlet energy to its continuum counterpart. In addition, we characterize the Laplace-Beltrami operator on asubmanifold of the Wasserstein space. Finally, we validate the proposed theoretical framework through numerical experiments conducted on benchmark datasets, demonstrating the consistency of our classification performance in high-dimensional settings.

Matthew Thorpe, Bao Wang

Graph Laplacian (GL)-based semi-supervised learning is one of the most used approaches for classifying nodes in a graph. Understanding and certifying the adversarial robustness of machine learning (ML) algorithms has attracted large amounts of attention from different research communities due to its crucial importance in many security-critical applied domains. There is great interest in the theoretical certification of adversarial robustness for popular ML algorithms. In this paper, we provide the first adversarial robust certification for the GL classifier. More precisely we quantitatively bound the difference in the classification accuracy of the GL classifier before and after an adversarial attack. Numerically, we validate our theoretical certification results and show that leveraging existing adversarial defenses for the $k$-nearest neighbor classifier can remarkably improve the robustness of the GL classifier.

Oliver M. Crook, Mihai Cucuringu, Tim Hurst et al.

The transportation $\mathrm{L}^p$ distance, denoted $\mathrm{TL}^p$, has been proposed as a generalisation of Wasserstein $\mathrm{W}^p$ distances motivated by the property that it can be applied directly to colour or multi-channelled images, as well as multivariate time-series without normalisation or mass constraints. These distances, as with $\mathrm{W}^p$, are powerful tools in modelling data with spatial or temporal perturbations. However, their computational cost can make them infeasible to apply to even moderate pattern recognition tasks. We propose linear versions of these distances and show that the linear $\mathrm{TL}^p$ distance significantly improves over the linear $\mathrm{W}^p$ distance on signal processing tasks, whilst being several orders of magnitude faster to compute than the $\mathrm{TL}^p$ distance.

Michael Roberts, Derek Driggs, Matthew Thorpe et al.

Machine learning methods offer great promise for fast and accurate detection and prognostication of COVID-19 from standard-of-care chest radiographs (CXR) and computed tomography (CT) images. Many articles have been published in 2020 describing new machine learning-based models for both of these tasks, but it is unclear which are of potential clinical utility. In this systematic review, we search EMBASE via OVID, MEDLINE via PubMed, bioRxiv, medRxiv and arXiv for published papers and preprints uploaded from January 1, 2020 to October 3, 2020 which describe new machine learning models for the diagnosis or prognosis of COVID-19 from CXR or CT images. Our search identified 2,212 studies, of which 415 were included after initial screening and, after quality screening, 61 studies were included in this systematic review. Our review finds that none of the models identified are of potential clinical use due to methodological flaws and/or underlying biases. This is a major weakness, given the urgency with which validated COVID-19 models are needed. To address this, we give many recommendations which, if followed, will solve these issues and lead to higher quality model development and well documented manuscripts.

Jeff Calder, Brendan Cook, Matthew Thorpe et al.

We propose a new framework, called Poisson learning, for graph based semi-supervised learning at very low label rates. Poisson learning is motivated by the need to address the degeneracy of Laplacian semi-supervised learning in this regime. The method replaces the assignment of label values at training points with the placement of sources and sinks, and solves the resulting Poisson equation on the graph. The outcomes are provably more stable and informative than those of Laplacian learning. Poisson learning is efficient and simple to implement, and we present numerical experiments showing the method is superior to other recent approaches to semi-supervised learning at low label rates on MNIST, FashionMNIST, and Cifar-10. We also propose a graph-cut enhancement of Poisson learning, called Poisson MBO, that gives higher accuracy and can incorporate prior knowledge of relative class sizes.

Jeff Calder, Dejan Slepčev, Matthew Thorpe

We study graph-based Laplacian semi-supervised learning at low labeling rates. Laplacian learning uses harmonic extension on a graph to propagate labels. At very low label rates, Laplacian learning becomes degenerate and the solution is roughly constant with spikes at each labeled data point. Previous work has shown that this degeneracy occurs when the number of labeled data points is finite while the number of unlabeled data points tends to infinity. In this work we allow the number of labeled data points to grow to infinity with the number of labels. Our results show that for a random geometric graph with length scale $\varepsilon>0$ and labeling rate $β>0$, if $β\ll\varepsilon^2$ then the solution becomes degenerate and spikes form, and if $β\gg \varepsilon^2$ then Laplacian learning is well-posed and consistent with a continuum Laplace equation. Furthermore, in the well-posed setting we prove quantitative error estimates of $O(\varepsilonβ^{-1/2})$ for the difference between the solutions of the discrete problem and continuum PDE, up to logarithmic factors. We also study $p$-Laplacian regularization and show the same degeneracy result when $β\ll \varepsilon^p$. The proofs of our well-posedness results use the random walk interpretation of Laplacian learning and PDE arguments, while the proofs of the ill-posedness results use $Γ$-convergence tools from the calculus of variations. We also present numerical results on synthetic and real data to illustrate our results.

Nicolas Garcia Trillos, Ryan Murray, Matthew Thorpe

In this work we study statistical properties of graph-based clustering algorithms that rely on the optimization of balanced graph cuts, the main example being the optimization of Cheeger cuts. We consider proximity graphs built from data sampled from an underlying distribution supported on a generic smooth compact manifold $M$. In this setting, we obtain high probability convergence rates for both the Cheeger constant and the associated Cheeger cuts towards their continuum counterparts. The key technical tools are careful estimates of interpolation operators which lift empirical Cheeger cuts to the continuum, as well as continuum stability estimates for isoperimetric problems. To our knowledge the quantitative estimates obtained here are the first of their kind.

Oliver M. Crook, Tim Hurst, Carola-Bibiane Schönlieb et al.

Given a data set and a subset of labels the problem of semi-supervised learning on point clouds is to extend the labels to the entire data set. In this paper we extend the labels by minimising the constrained discrete $p$-Dirichlet energy. Under suitable conditions the discrete problem can be connected, in the large data limit, with the minimiser of a weighted continuum $p$-Dirichlet energy with the same constraints. We take advantage of this connection by designing numerical schemes that first estimate the density of the data and then apply PDE methods, such as pseudo-spectral methods, to solve the corresponding Euler-Lagrange equation. We prove that our scheme is consistent in the large data limit for two methods of density estimation: kernel density estimation and spline kernel density estimation.

Matthew M. Dunlop, Dejan Slepčev, Andrew M. Stuart et al.

Scalings in which the graph Laplacian approaches a differential operator in the large graph limit are used to develop understanding of a number of algorithms for semi-supervised learning; in particular the extension, to this graph setting, of the probit algorithm, level set and kriging methods, are studied. Both optimization and Bayesian approaches are considered, based around a regularizing quadratic form found from an affine transformation of the Laplacian, raised to a, possibly fractional, exponent. Conditions on the parameters defining this quadratic form are identified under which well-defined limiting continuum analogues of the optimization and Bayesian semi-supervised learning problems may be found, thereby shedding light on the design of algorithms in the large graph setting. The large graph limits of the optimization formulations are tackled through $Γ-$convergence, using the recently introduced $TL^p$ metric. The small labelling noise limits of the Bayesian formulations are also identified, and contrasted with pre-existing harmonic function approaches to the problem.

Dejan Slepčev, Matthew Thorpe

We investigate a family of regression problems in a semi-supervised setting. The task is to assign real-valued labels to a set of $n$ sample points, provided a small training subset of $N$ labeled points. A goal of semi-supervised learning is to take advantage of the (geometric) structure provided by the large number of unlabeled data when assigning labels. We consider random geometric graphs, with connection radius $ε(n)$, to represent the geometry of the data set. Functionals which model the task reward the regularity of the estimator function and impose or reward the agreement with the training data. Here we consider the discrete $p$-Laplacian regularization. We investigate asymptotic behavior when the number of unlabeled points increases, while the number of training points remains fixed. We uncover a delicate interplay between the regularizing nature of the functionals considered and the nonlocality inherent to the graph constructions. We rigorously obtain almost optimal ranges on the scaling of $ε(n)$ for the asymptotic consistency to hold. We prove that the minimizers of the discrete functionals in random setting converge uniformly to the desired continuum limit. Furthermore we discover that for the standard model used there is a restrictive upper bound on how quickly $ε(n)$ must converge to zero as $n \to \infty$. We introduce a new model which is as simple as the original model, but overcomes this restriction.

Matthew Thorpe, Serim Park, Soheil Kolouri et al.

Transport based distances, such as the Wasserstein distance and earth mover's distance, have been shown to be an effective tool in signal and image analysis. The success of transport based distances is in part due to their Lagrangian nature which allows it to capture the important variations in many signal classes. However these distances require the signal to be nonnegative and normalized. Furthermore, the signals are considered as measures and compared by redistributing (transporting) them, which does not directly take into account the signal intensity. Here we study a transport-based distance, called the $TL^p$ distance, that combines Lagrangian and intensity modelling and is directly applicable to general, non-positive and multi-channelled signals. The framework allows the application of existing numerical methods. We give an overview of the basic properties of this distance and applications to classification, with multi-channelled, non-positive one and two-dimensional signals, and color transfer.

Soheil Kolouri, Serim Park, Matthew Thorpe et al.

Transport-based techniques for signal and data analysis have received increased attention recently. Given their abilities to provide accurate generative models for signal intensities and other data distributions, they have been used in a variety of applications including content-based retrieval, cancer detection, image super-resolution, and statistical machine learning, to name a few, and shown to produce state of the art in several applications. Moreover, the geometric characteristics of transport-related metrics have inspired new kinds of algorithms for interpreting the meaning of data distributions. Here we provide an overview of the mathematical underpinnings of mass transport-related methods, including numerical implementation, as well as a review, with demonstrations, of several applications.