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The Gromov--Hausdorff distance measures the difference in shape between compact metric spaces and poses a notoriously difficult problem in combinatorial optimization. We introduce its quadratic relaxation over a convex polytope whose solutions provably deliver the Gromov--Hausdorff distance. The optimality guarantee is enabled by the fact that the search space of our approach is not constrained to a generalization of bijections, unlike in other relaxations such as the Gromov--Wasserstein distance. We suggest the Frank--Wolfe algorithm with $O(n^3)$-time iterations for solving the relaxation and numerically demonstrate its performance on metric spaces of hundreds of points. In particular, we obtain a new upper bound of the Gromov--Hausdorff distance between the unit circle and the unit hemisphere equipped with Euclidean metric. Our approach is implemented as a Python package dGH.

Domain gaps are among the most relevant roadblocks in the clinical translation of machine learning (ML)-based solutions for medical image analysis. While current research focuses on new training paradigms and network architectures, little attention is given to the specific effect of prevalence shifts on an algorithm deployed in practice. Such discrepancies between class frequencies in the data used for a method's development/validation and that in its deployment environment(s) are of great importance, for example in the context of artificial intelligence (AI) democratization, as disease prevalences may vary widely across time and location. Our contribution is twofold. First, we empirically demonstrate the potentially severe consequences of missing prevalence handling by analyzing (i) the extent of miscalibration, (ii) the deviation of the decision threshold from the optimum, and (iii) the ability of validation metrics to reflect neural network performance on the deployment population as a function of the discrepancy between development and deployment prevalence. Second, we propose a workflow for prevalence-aware image classification that uses estimated deployment prevalences to adjust a trained classifier to a new environment, without requiring additional annotated deployment data. Comprehensive experiments based on a diverse set of 30 medical classification tasks showcase the benefit of the proposed workflow in generating better classifier decisions and more reliable performance estimates compared to current practice.

Global average pooling (GAP) is a popular component in deep metric learning (DML) for aggregating features. Its effectiveness is often attributed to treating each feature vector as a distinct semantic entity and GAP as a combination of them. Albeit substantiated, such an explanation's algorithmic implications to learn generalizable entities to represent unseen classes, a crucial DML goal, remain unclear. To address this, we formulate GAP as a convex combination of learnable prototypes. We then show that the prototype learning can be expressed as a recursive process fitting a linear predictor to a batch of samples. Building on that perspective, we consider two batches of disjoint classes at each iteration and regularize the learning by expressing the samples of a batch with the prototypes that are fitted to the other batch. We validate our approach on 4 popular DML benchmarks.

We study the query complexity of geodesically convex (g-convex) optimization on a manifold. To isolate the effect of that manifold's curvature, we primarily focus on hyperbolic spaces. In a variety of settings (smooth or not; strongly g-convex or not; high- or low-dimensional), known upper bounds worsen with curvature. It is natural to ask whether this is warranted, or an artifact. For many such settings, we propose a first set of lower bounds which indeed confirm that (negative) curvature is detrimental to complexity. To do so, we build on recent lower bounds (Hamilton and Moitra, 2021; Criscitiello and Boumal, 2022) for the particular case of smooth, strongly g-convex optimization. Using a number of techniques, we also secure lower bounds which capture dependence on condition number and optimality gap, which was not previously the case. We suspect these bounds are not optimal. We conjecture optimal ones, and support them with a matching lower bound for a class of algorithms which includes subgradient descent, and a lower bound for a related game. Lastly, to pinpoint the difficulty of proving lower bounds, we study how negative curvature influences (and sometimes obstructs) interpolation with g-convex functions.

Knitting interloops one-dimensional yarns into three-dimensional fabrics that exhibit behaviours beyond their constitutive materials. How extensibility and anisotropy emerge from the hierarchical organization of yarns into knitted fabrics has long been unresolved. We sought to unravel the mechanical roles of tensile mechanics, assembly and dynamics arising from the yarn level on fabric nonlinearity by developing a yarn-based dynamical model. This physically validated model captures the fundamental mechanical response of knitted fabrics, analogous to flexible metamaterials and biological fiber networks due to geometric nonlinearity within such hierarchical systems. We identify the dictating factors of the mechanics of knitted fabrics, highlighting the previously overlooked but critical effect of pre-tension. Fabric anisotropy originates from observed yarn--yarn rearrangements during alignment dynamics and is topology-dependent. This yarn-based model also provides design flexibility of knitted fabrics to embed functionalities by allowing variation in both geometric configuration and material property. Our hierarchical approach to build up a knitted fabrics computationally modernizes an ancient craft and represents a first step towards mechanical programmability of knitted fabrics in wide engineering applications.

In many modern statistical problems, the limited available data must be used both to develop the hypotheses to test, and to test these hypotheses-that is, both for exploratory and confirmatory data analysis. Reusing the same dataset for both exploration and testing can lead to massive selection bias, leading to many false discoveries. Selective inference is a framework that allows for performing valid inference even when the same data is reused for exploration and testing. In this work, we are interested in the problem of selective inference for data clustering, where a clustering procedure is used to hypothesize a separation of the data points into a collection of subgroups, and we then wish to test whether these data-dependent clusters in fact represent meaningful differences within the data. Recent work by Gao et al. [2022] provides a framework for doing selective inference for this setting, where a hierarchical clustering algorithm is used for producing the cluster assignments, which was then extended to k-means clustering by Chen and Witten [2022]. Both these works rely on assuming a known covariance structure for the data, but in practice, the noise level needs to be estimated-and this is particularly challenging when the true cluster structure is unknown. In our work, we extend this work to the setting of noise with unknown variance, and provide a selective inference method for this more general setting. Empirical results show that our new method is better able to maintain high power while controlling Type I error when the true noise level is unknown.

Structural data well exists in Web applications, such as social networks in social media, citation networks in academic websites, and threads data in online forums. Due to the complex topology, it is difficult to process and make use of the rich information within such data. Graph Neural Networks (GNNs) have shown great advantages on learning representations for structural data. However, the non-transparency of the deep learning models makes it non-trivial to explain and interpret the predictions made by GNNs. Meanwhile, it is also a big challenge to evaluate the GNN explanations, since in many cases, the ground-truth explanations are unavailable. In this paper, we take insights of Counterfactual and Factual (CF^2) reasoning from causal inference theory, to solve both the learning and evaluation problems in explainable GNNs. For generating explanations, we propose a model-agnostic framework by formulating an optimization problem based on both of the two casual perspectives. This distinguishes CF^2 from previous explainable GNNs that only consider one of them. Another contribution of the work is the evaluation of GNN explanations. For quantitatively evaluating the generated explanations without the requirement of ground-truth, we design metrics based on Counterfactual and Factual reasoning to evaluate the necessity and sufficiency of the explanations. Experiments show that no matter ground-truth explanations are available or not, CF^2 generates better explanations than previous state-of-the-art methods on real-world datasets. Moreover, the statistic analysis justifies the correlation between the performance on ground-truth evaluation and our proposed metrics.

Data in Knowledge Graphs often represents part of the current state of the real world. Thus, to stay up-to-date the graph data needs to be updated frequently. To utilize information from Knowledge Graphs, many state-of-the-art machine learning approaches use embedding techniques. These techniques typically compute an embedding, i.e., vector representations of the nodes as input for the main machine learning algorithm. If a graph update occurs later on -- specifically when nodes are added or removed -- the training has to be done all over again. This is undesirable, because of the time it takes and also because downstream models which were trained with these embeddings have to be retrained if they change significantly. In this paper, we investigate embedding updates that do not require full retraining and evaluate them in combination with various embedding models on real dynamic Knowledge Graphs covering multiple use cases. We study approaches that place newly appearing nodes optimally according to local information, but notice that this does not work well. However, we find that if we continue the training of the old embedding, interleaved with epochs during which we only optimize for the added and removed parts, we obtain good results in terms of typical metrics used in link prediction. This performance is obtained much faster than with a complete retraining and hence makes it possible to maintain embeddings for dynamic Knowledge Graphs.

Clustering is one of the most fundamental and wide-spread techniques in exploratory data analysis. Yet, the basic approach to clustering has not really changed: a practitioner hand-picks a task-specific clustering loss to optimize and fit the given data to reveal the underlying cluster structure. Some types of losses---such as k-means, or its non-linear version: kernelized k-means (centroid based), and DBSCAN (density based)---are popular choices due to their good empirical performance on a range of applications. Although every so often the clustering output using these standard losses fails to reveal the underlying structure, and the practitioner has to custom-design their own variation. In this work we take an intrinsically different approach to clustering: rather than fitting a dataset to a specific clustering loss, we train a recurrent model that learns how to cluster. The model uses as training pairs examples of datasets (as input) and its corresponding cluster identities (as output). By providing multiple types of training datasets as inputs, our model has the ability to generalize well on unseen datasets (new clustering tasks). Our experiments reveal that by training on simple synthetically generated datasets or on existing real datasets, we can achieve better clustering performance on unseen real-world datasets when compared with standard benchmark clustering techniques. Our meta clustering model works well even for small datasets where the usual deep learning models tend to perform worse.

In this paper, we present an accurate and scalable approach to the face clustering task. We aim at grouping a set of faces by their potential identities. We formulate this task as a link prediction problem: a link exists between two faces if they are of the same identity. The key idea is that we find the local context in the feature space around an instance (face) contains rich information about the linkage relationship between this instance and its neighbors. By constructing sub-graphs around each instance as input data, which depict the local context, we utilize the graph convolution network (GCN) to perform reasoning and infer the likelihood of linkage between pairs in the sub-graphs. Experiments show that our method is more robust to the complex distribution of faces than conventional methods, yielding favorably comparable results to state-of-the-art methods on standard face clustering benchmarks, and is scalable to large datasets. Furthermore, we show that the proposed method does not need the number of clusters as prior, is aware of noises and outliers, and can be extended to a multi-view version for more accurate clustering accuracy.