Daily Papers

A growing literature in computational neuroscience leverages gradient descent and learning algorithms that approximate it to study synaptic plasticity in the brain. However, the vast majority of this work ignores a critical underlying assumption: the choice of distance for synaptic changes - i.e. the geometry of synaptic plasticity. Gradient descent assumes that the distance is Euclidean, but many other distances are possible, and there is no reason that biology necessarily uses Euclidean geometry. Here, using the theoretical tools provided by mirror descent, we show that the distribution of synaptic weights will depend on the geometry of synaptic plasticity. We use these results to show that experimentally-observed log-normal weight distributions found in several brain areas are not consistent with standard gradient descent (i.e. a Euclidean geometry), but rather with non-Euclidean distances. Finally, we show that it should be possible to experimentally test for different synaptic geometries by comparing synaptic weight distributions before and after learning. Overall, our work shows that the current paradigm in theoretical work on synaptic plasticity that assumes Euclidean synaptic geometry may be misguided and that it should be possible to experimentally determine the true geometry of synaptic plasticity in the brain.

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.

Can we model non-Euclidean graphs as pure language or even Euclidean vectors while retaining their inherent information? The non-Euclidean property have posed a long term challenge in graph modeling. Despite recent GNN and Graphformer efforts encoding graphs as Euclidean vectors, recovering original graph from the vectors remains a challenge. We introduce GraphsGPT, featuring a Graph2Seq encoder that transforms non-Euclidean graphs into learnable graph words in a Euclidean space, along with a GraphGPT decoder that reconstructs the original graph from graph words to ensure information equivalence. We pretrain GraphsGPT on 100M molecules and yield some interesting findings: (1) Pretrained Graph2Seq excels in graph representation learning, achieving state-of-the-art results on 8/9 graph classification and regression tasks. (2) Pretrained GraphGPT serves as a strong graph generator, demonstrated by its ability to perform both unconditional and conditional graph generation. (3) Graph2Seq+GraphGPT enables effective graph mixup in the Euclidean space, overcoming previously known non-Euclidean challenge. (4) Our proposed novel edge-centric GPT pretraining task is effective in graph fields, underscoring its success in both representation and generation.

We present a new regular grid search algorithm for quick fixed-radius nearest-neighbor lookup developed in Python. This module indexes a set of k-dimensional points in a regular grid, with optional periodic conditions, providing a fast approach for nearest neighbors queries. In this first installment we provide three types of queries: bubble, shell and the nth-nearest; as well as three different metrics of interest in astronomy: the euclidean and two distance functions in spherical coordinates of varying precision, haversine and Vincenty; and the possibility of providing a custom distance function. This package results particularly useful for large datasets where a brute-force search turns impractical.

Next generations of radio surveys are expected to identify tens of millions of new sources, and identifying and classifying their morphologies will require novel and more efficient methods. Self-Organising Maps (SOMs), a type of unsupervised machine learning, can be used to address this problem. We map 251,259 multi-Gaussian sources from Rapid ASKAP Continuum Survey (RACS) onto a SOM with discrete neurons. Similarity metrics, such as Euclidean distances, can be used to identify the best-matching neuron or unit (BMU) for each input image. We establish a reliability threshold by visually inspecting a subset of input images and their corresponding BMU. We label the individual neurons based on observed morphologies and these labels are included in our value-added catalogue of RACS sources. Sources for which the Euclidean distance to their BMU is lesssim 5 (accounting for approximately 79% of sources) have an estimated >90% reliability for their SOM-derived morphological labels. This reliability falls to less than 70% at Euclidean distances gtrsim 7. Beyond this threshold it is unlikely that the morphological label will accurately describe a given source. Our catalogue of complex radio sources from RACS with their SOM-derived morphological labels from this work will be made publicly available.

In high dimension, low sample size (HDLSS) settings, classifiers based on Euclidean distances like the nearest neighbor classifier and the average distance classifier perform quite poorly if differences between locations of the underlying populations get masked by scale differences. To rectify this problem, several modifications of these classifiers have been proposed in the literature. However, existing methods are confined to location and scale differences only, and often fail to discriminate among populations differing outside of the first two moments. In this article, we propose some simple transformations of these classifiers resulting into improved performance even when the underlying populations have the same location and scale. We further propose a generalization of these classifiers based on the idea of grouping of variables. The high-dimensional behavior of the proposed classifiers is studied theoretically. Numerical experiments with a variety of simulated examples as well as an extensive analysis of real data sets exhibit advantages of the proposed methods.

Metric space magnitude, an active field of research in algebraic topology, is a scalar quantity that summarizes the effective number of distinct points that live in a general metric space. The {\em weighting vector} is a closely-related concept that captures, in a nontrivial way, much of the underlying geometry of the original metric space. Recent work has demonstrated that when the metric space is Euclidean, the weighting vector serves as an effective tool for boundary detection. We recast this result and show the weighting vector may be viewed as a solution to a kernelized SVM. As one consequence, we apply this new insight to the task of outlier detection, and we demonstrate performance that is competitive or exceeds performance of state-of-the-art techniques on benchmark data sets. Under mild assumptions, we show the weighting vector, which has computational cost of matrix inversion, can be efficiently approximated in linear time. We show how nearest neighbor methods can approximate solutions to the minimization problems defined by SVMs.

Metric space magnitude, an active subject of research in algebraic topology, originally arose in the context of biology, where it was used to represent the effective number of distinct species in an environment. In a more general setting, the magnitude of a metric space is a real number that aims to quantify the effective number of distinct points in the space. The contribution of each point to a metric space's global magnitude, which is encoded by the {\em weighting vector}, captures much of the underlying geometry of the original metric space. Surprisingly, when the metric space is Euclidean, the weighting vector also serves as an effective tool for boundary detection. This allows the weighting vector to serve as the foundation of novel algorithms for classic machine learning tasks such as classification, outlier detection and active learning. We demonstrate, using experiments and comparisons on classic benchmark datasets, the promise of the proposed magnitude and weighting vector-based approaches.

Finding meaningful representations and distances of hierarchical data is important in many fields. This paper presents a new method for hierarchical data embedding and distance. Our method relies on combining diffusion geometry, a central approach to manifold learning, and hyperbolic geometry. Specifically, using diffusion geometry, we build multi-scale densities on the data, aimed to reveal their hierarchical structure, and then embed them into a product of hyperbolic spaces. We show theoretically that our embedding and distance recover the underlying hierarchical structure. In addition, we demonstrate the efficacy of the proposed method and its advantages compared to existing methods on graph embedding benchmarks and hierarchical datasets.

We present a Non-parametric Network for 3D point cloud analysis, Point-NN, which consists of purely non-learnable components: farthest point sampling (FPS), k-nearest neighbors (k-NN), and pooling operations, with trigonometric functions. Surprisingly, it performs well on various 3D tasks, requiring no parameters or training, and even surpasses existing fully trained models. Starting from this basic non-parametric model, we propose two extensions. First, Point-NN can serve as a base architectural framework to construct Parametric Networks by simply inserting linear layers on top. Given the superior non-parametric foundation, the derived Point-PN exhibits a high performance-efficiency trade-off with only a few learnable parameters. Second, Point-NN can be regarded as a plug-and-play module for the already trained 3D models during inference. Point-NN captures the complementary geometric knowledge and enhances existing methods for different 3D benchmarks without re-training. We hope our work may cast a light on the community for understanding 3D point clouds with non-parametric methods. Code is available at https://github.com/ZrrSkywalker/Point-NN.

Given the exponential growth of the volume of the ball w.r.t. its radius, the hyperbolic space is capable of embedding trees with arbitrarily small distortion and hence has received wide attention for representing hierarchical datasets. However, this exponential growth property comes at a price of numerical instability such that training hyperbolic learning models will sometimes lead to catastrophic NaN problems, encountering unrepresentable values in floating point arithmetic. In this work, we carefully analyze the limitation of two popular models for the hyperbolic space, namely, the Poincar\'e ball and the Lorentz model. We first show that, under the 64 bit arithmetic system, the Poincar\'e ball has a relatively larger capacity than the Lorentz model for correctly representing points. Then, we theoretically validate the superiority of the Lorentz model over the Poincar\'e ball from the perspective of optimization. Given the numerical limitations of both models, we identify one Euclidean parametrization of the hyperbolic space which can alleviate these limitations. We further extend this Euclidean parametrization to hyperbolic hyperplanes and exhibits its ability in improving the performance of hyperbolic SVM.

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

Deep metric learning, which learns discriminative features to process image clustering and retrieval tasks, has attracted extensive attention in recent years. A number of deep metric learning methods, which ensure that similar examples are mapped close to each other and dissimilar examples are mapped farther apart, have been proposed to construct effective structures for loss functions and have shown promising results. In this paper, different from the approaches on learning the loss structures, we propose a robust SNR distance metric based on Signal-to-Noise Ratio (SNR) for measuring the similarity of image pairs for deep metric learning. By exploring the properties of our SNR distance metric from the view of geometry space and statistical theory, we analyze the properties of our metric and show that it can preserve the semantic similarity between image pairs, which well justify its suitability for deep metric learning. Compared with Euclidean distance metric, our SNR distance metric can further jointly reduce the intra-class distances and enlarge the inter-class distances for learned features. Leveraging our SNR distance metric, we propose Deep SNR-based Metric Learning (DSML) to generate discriminative feature embeddings. By extensive experiments on three widely adopted benchmarks, including CARS196, CUB200-2011 and CIFAR10, our DSML has shown its superiority over other state-of-the-art methods. Additionally, we extend our SNR distance metric to deep hashing learning, and conduct experiments on two benchmarks, including CIFAR10 and NUS-WIDE, to demonstrate the effectiveness and generality of our SNR distance metric.

The manifold hypothesis, which assumes that data lies on or close to an unknown manifold of low intrinsic dimension, is a staple of modern machine learning research. However, recent work has shown that real-world data exhibits distinct non-manifold structures, i.e. singularities, that can lead to erroneous findings. Detecting such singularities is therefore crucial as a precursor to interpolation and inference tasks. We address this issue by developing a topological framework that (i) quantifies the local intrinsic dimension, and (ii) yields a Euclidicity score for assessing the 'manifoldness' of a point along multiple scales. Our approach identifies singularities of complex spaces, while also capturing singular structures and local geometric complexity in image data.

We present two new classes of algorithms for efficient field integration on graphs encoding point clouds. The first class, SeparatorFactorization(SF), leverages the bounded genus of point cloud mesh graphs, while the second class, RFDiffusion(RFD), uses popular epsilon-nearest-neighbor graph representations for point clouds. Both can be viewed as providing the functionality of Fast Multipole Methods (FMMs), which have had a tremendous impact on efficient integration, but for non-Euclidean spaces. We focus on geometries induced by distributions of walk lengths between points (e.g., shortest-path distance). We provide an extensive theoretical analysis of our algorithms, obtaining new results in structural graph theory as a byproduct. We also perform exhaustive empirical evaluation, including on-surface interpolation for rigid and deformable objects (particularly for mesh-dynamics modeling), Wasserstein distance computations for point clouds, and the Gromov-Wasserstein variant.

In this paper we demonstrate how sub-Riemannian geometry can be used for manifold learning and surface reconstruction by combining local linear approximations of a point cloud to obtain lower dimensional bundles. Local approximations obtained by local PCAs are collected into a rank k tangent subbundle on R^d, k<d, which we call a principal subbundle. This determines a sub-Riemannian metric on R^d. We show that sub-Riemannian geodesics with respect to this metric can successfully be applied to a number of important problems, such as: explicit construction of an approximating submanifold M, construction of a representation of the point-cloud in R^k, and computation of distances between observations, taking the learned geometry into account. The reconstruction is guaranteed to equal the true submanifold in the limit case where tangent spaces are estimated exactly. Via simulations, we show that the framework is robust when applied to noisy data. Furthermore, the framework generalizes to observations on an a priori known Riemannian manifold.

Spherical k-Means is frequently used to cluster document collections because it performs reasonably well in many settings and is computationally efficient. However, the time complexity increases linearly with the number of clusters k, which limits the suitability of the algorithm for larger values of k depending on the size of the collection. Optimizations targeted at the Euclidean k-Means algorithm largely do not apply because the cosine distance is not a metric. We therefore propose an efficient indexing structure to improve the scalability of Spherical k-Means with respect to k. Our approach exploits the sparsity of the input vectors and the convergence behavior of k-Means to reduce the number of comparisons on each iteration significantly.

Efficient k-nearest neighbor search is a fundamental task, foundational for many problems in NLP. When the similarity is measured by dot-product between dual-encoder vectors or ell_2-distance, there already exist many scalable and efficient search methods. But not so when similarity is measured by more accurate and expensive black-box neural similarity models, such as cross-encoders, which jointly encode the query and candidate neighbor. The cross-encoders' high computational cost typically limits their use to reranking candidates retrieved by a cheaper model, such as dual encoder or TF-IDF. However, the accuracy of such a two-stage approach is upper-bounded by the recall of the initial candidate set, and potentially requires additional training to align the auxiliary retrieval model with the cross-encoder model. In this paper, we present an approach that avoids the use of a dual-encoder for retrieval, relying solely on the cross-encoder. Retrieval is made efficient with CUR decomposition, a matrix decomposition approach that approximates all pairwise cross-encoder distances from a small subset of rows and columns of the distance matrix. Indexing items using our approach is computationally cheaper than training an auxiliary dual-encoder model through distillation. Empirically, for k > 10, our approach provides test-time recall-vs-computational cost trade-offs superior to the current widely-used methods that re-rank items retrieved using a dual-encoder or TF-IDF.

Hyperbolic embeddings offer excellent quality with few dimensions when embedding hierarchical data structures like synonym or type hierarchies. Given a tree, we give a combinatorial construction that embeds the tree in hyperbolic space with arbitrarily low distortion without using optimization. On WordNet, our combinatorial embedding obtains a mean-average-precision of 0.989 with only two dimensions, while Nickel et al.'s recent construction obtains 0.87 using 200 dimensions. We provide upper and lower bounds that allow us to characterize the precision-dimensionality tradeoff inherent in any hyperbolic embedding. To embed general metric spaces, we propose a hyperbolic generalization of multidimensional scaling (h-MDS). We show how to perform exact recovery of hyperbolic points from distances, provide a perturbation analysis, and give a recovery result that allows us to reduce dimensionality. The h-MDS approach offers consistently low distortion even with few dimensions across several datasets. Finally, we extract lessons from the algorithms and theory above to design a PyTorch-based implementation that can handle incomplete information and is scalable.

We introduce a principled way of computing the Wasserstein distance between two distributions in a federated manner. Namely, we show how to estimate the Wasserstein distance between two samples stored and kept on different devices/clients whilst a central entity/server orchestrates the computations (again, without having access to the samples). To achieve this feat, we take advantage of the geometric properties of the Wasserstein distance -- in particular, the triangle inequality -- and that of the associated {\em geodesics}: our algorithm, FedWad (for Federated Wasserstein Distance), iteratively approximates the Wasserstein distance by manipulating and exchanging distributions from the space of geodesics in lieu of the input samples. In addition to establishing the convergence properties of FedWad, we provide empirical results on federated coresets and federate optimal transport dataset distance, that we respectively exploit for building a novel federated model and for boosting performance of popular federated learning algorithms.

Quantifying similarity between neural representations -- e.g. hidden layer activation vectors -- is a perennial problem in deep learning and neuroscience research. Existing methods compare deterministic responses (e.g. artificial networks that lack stochastic layers) or averaged responses (e.g., trial-averaged firing rates in biological data). However, these measures of _deterministic_ representational similarity ignore the scale and geometric structure of noise, both of which play important roles in neural computation. To rectify this, we generalize previously proposed shape metrics (Williams et al. 2021) to quantify differences in _stochastic_ representations. These new distances satisfy the triangle inequality, and thus can be used as a rigorous basis for many supervised and unsupervised analyses. Leveraging this novel framework, we find that the stochastic geometries of neurobiological representations of oriented visual gratings and naturalistic scenes respectively resemble untrained and trained deep network representations. Further, we are able to more accurately predict certain network attributes (e.g. training hyperparameters) from its position in stochastic (versus deterministic) shape space.

We define and investigate the problem of c-approximate window search: approximate nearest neighbor search where each point in the dataset has a numeric label, and the goal is to find nearest neighbors to queries within arbitrary label ranges. Many semantic search problems, such as image and document search with timestamp filters, or product search with cost filters, are natural examples of this problem. We propose and theoretically analyze a modular tree-based framework for transforming an index that solves the traditional c-approximate nearest neighbor problem into a data structure that solves window search. On standard nearest neighbor benchmark datasets equipped with random label values, adversarially constructed embeddings, and image search embeddings with real timestamps, we obtain up to a 75times speedup over existing solutions at the same level of recall.

In deep metric learning, the Triplet Loss has emerged as a popular method to learn many computer vision and natural language processing tasks such as facial recognition, object detection, and visual-semantic embeddings. One issue that plagues the Triplet Loss is network collapse, an undesirable phenomenon where the network projects the embeddings of all data onto a single point. Researchers predominately solve this problem by using triplet mining strategies. While hard negative mining is the most effective of these strategies, existing formulations lack strong theoretical justification for their empirical success. In this paper, we utilize the mathematical theory of isometric approximation to show an equivalence between the Triplet Loss sampled by hard negative mining and an optimization problem that minimizes a Hausdorff-like distance between the neural network and its ideal counterpart function. This provides the theoretical justifications for hard negative mining's empirical efficacy. In addition, our novel application of the isometric approximation theorem provides the groundwork for future forms of hard negative mining that avoid network collapse. Our theory can also be extended to analyze other Euclidean space-based metric learning methods like Ladder Loss or Contrastive Learning.

Asymmetrical distance structures (quasimetrics) are ubiquitous in our lives and are gaining more attention in machine learning applications. Imposing such quasimetric structures in model representations has been shown to improve many tasks, including reinforcement learning (RL) and causal relation learning. In this work, we present four desirable properties in such quasimetric models, and show how prior works fail at them. We propose Interval Quasimetric Embedding (IQE), which is designed to satisfy all four criteria. On three quasimetric learning experiments, IQEs show strong approximation and generalization abilities, leading to better performance and improved efficiency over prior methods. Project Page: https://www.tongzhouwang.info/interval_quasimetric_embedding Quasimetric Learning Code Package: https://www.github.com/quasimetric-learning/torch-quasimetric

Faithful visualizations of data residing on manifolds must take the underlying geometry into account when producing a flat planar view of the data. In this paper, we extend the classic stochastic neighbor embedding (SNE) algorithm to data on general Riemannian manifolds. We replace standard Gaussian assumptions with Riemannian diffusion counterparts and propose an efficient approximation that only requires access to calculations of Riemannian distances and volumes. We demonstrate that the approach also allows for mapping data from one manifold to another, e.g. from a high-dimensional sphere to a low-dimensional one.

Magnitude of a finite metric space and the related notion of magnitude functions on metric spaces is an active area of research in algebraic topology. Magnitude originally arose in the context of biology, where it represents the number of effective species in an environment; when applied to a one-parameter family of metric spaces tX with scale parameter t, the magnitude captures much of the underlying geometry of the space. Prior work has mostly focussed on properties of magnitude in a global sense; in this paper we restrict the sets to finite subsets of Euclidean space and investigate its individual components. We give an explicit formula for the corrected inclusion-exclusion principle, and define a quantity associated with each point, called the moment which gives an intrinsic ordering to the points. We exploit this in order to form an algorithm which approximates the convex hull.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

Measuring geometric similarity between high-dimensional network representations is a topic of longstanding interest to neuroscience and deep learning. Although many methods have been proposed, only a few works have rigorously analyzed their statistical efficiency or quantified estimator uncertainty in data-limited regimes. Here, we derive upper and lower bounds on the worst-case convergence of standard estimators of shape distancex2014a measure of representational dissimilarity proposed by Williams et al. (2021).These bounds reveal the challenging nature of the problem in high-dimensional feature spaces. To overcome these challenges, we introduce a new method-of-moments estimator with a tunable bias-variance tradeoff. We show that this estimator achieves substantially lower bias than standard estimators in simulation and on neural data, particularly in high-dimensional settings. Thus, we lay the foundation for a rigorous statistical theory for high-dimensional shape analysis, and we contribute a new estimation method that is well-suited to practical scientific settings.

Many learning algorithms such as kernel machines, nearest neighbors, clustering, or anomaly detection, are based on the concept of 'distance' or 'similarity'. Before similarities are used for training an actual machine learning model, we would like to verify that they are bound to meaningful patterns in the data. In this paper, we propose to make similarities interpretable by augmenting them with an explanation in terms of input features. We develop BiLRP, a scalable and theoretically founded method to systematically decompose similarity scores on pairs of input features. Our method can be expressed as a composition of LRP explanations, which were shown in previous works to scale to highly nonlinear functions. Through an extensive set of experiments, we demonstrate that BiLRP robustly explains complex similarity models, e.g. built on VGG-16 deep neural network features. Additionally, we apply our method to an open problem in digital humanities: detailed assessment of similarity between historical documents such as astronomical tables. Here again, BiLRP provides insight and brings verifiability into a highly engineered and problem-specific similarity model.

While theoretically appealing, the application of the Wasserstein distance to large-scale machine learning problems has been hampered by its prohibitive computational cost. The sliced Wasserstein distance and its variants improve the computational efficiency through the random projection, yet they suffer from low accuracy if the number of projections is not sufficiently large, because the majority of projections result in trivially small values. In this work, we propose a new family of distance metrics, called augmented sliced Wasserstein distances (ASWDs), constructed by first mapping samples to higher-dimensional hypersurfaces parameterized by neural networks. It is derived from a key observation that (random) linear projections of samples residing on these hypersurfaces would translate to much more flexible nonlinear projections in the original sample space, so they can capture complex structures of the data distribution. We show that the hypersurfaces can be optimized by gradient ascent efficiently. We provide the condition under which the ASWD is a valid metric and show that this can be obtained by an injective neural network architecture. Numerical results demonstrate that the ASWD significantly outperforms other Wasserstein variants for both synthetic and real-world problems.

Hyperbolic geometry is gaining traction in machine learning for its effectiveness at capturing hierarchical structures in real-world data. Hyperbolic spaces, where neighborhoods grow exponentially, offer substantial advantages and consistently deliver state-of-the-art results across diverse applications. However, hyperbolic classifiers often grapple with computational challenges. Methods reliant on Riemannian optimization frequently exhibit sluggishness, stemming from the increased computational demands of operations on Riemannian manifolds. In response to these challenges, we present hyperDT, a novel extension of decision tree algorithms into hyperbolic space. Crucially, hyperDT eliminates the need for computationally intensive Riemannian optimization, numerically unstable exponential and logarithmic maps, or pairwise comparisons between points by leveraging inner products to adapt Euclidean decision tree algorithms to hyperbolic space. Our approach is conceptually straightforward and maintains constant-time decision complexity while mitigating the scalability issues inherent in high-dimensional Euclidean spaces. Building upon hyperDT we introduce hyperRF, a hyperbolic random forest model. Extensive benchmarking across diverse datasets underscores the superior performance of these models, providing a swift, precise, accurate, and user-friendly toolkit for hyperbolic data analysis.

Nonlinear sufficient dimension reductionlibing_generalSDR, which constructs nonlinear low-dimensional representations to summarize essential features of high-dimensional data, is an important branch of representation learning. However, most existing methods are not applicable when the response variables are complex non-Euclidean random objects, which are frequently encountered in many recent statistical applications. In this paper, we introduce a new statistical dependence measure termed Fr\'echet Cumulative Covariance (FCCov) and develop a novel nonlinear SDR framework based on FCCov. Our approach is not only applicable to complex non-Euclidean data, but also exhibits robustness against outliers. We further incorporate Feedforward Neural Networks (FNNs) and Convolutional Neural Networks (CNNs) to estimate nonlinear sufficient directions in the sample level. Theoretically, we prove that our method with squared Frobenius norm regularization achieves unbiasedness at the sigma-field level. Furthermore, we establish non-asymptotic convergence rates for our estimators based on FNNs and ResNet-type CNNs, which match the minimax rate of nonparametric regression up to logarithmic factors. Intensive simulation studies verify the performance of our methods in both Euclidean and non-Euclidean settings. We apply our method to facial expression recognition datasets and the results underscore more realistic and broader applicability of our proposal.

Consider a random uniform sample of n points in a compact region A of Euclidean d-space, d geq 2, with a smooth or (when d=2) polygonal boundary. Fix k bf N. Let T_{n,k} be the threshold r at which the geometric graph on these n vertices with distance parameter r becomes k-connected. We show that if d=2 then n (pi/|A|) T_{n,1}^2 - log n is asymptotically standard Gumbel. For (d,k) neq (2,1), it is n (theta_d/|A|) T_{n,k}^d - (2-2/d) log n - (4-2k-2/d) log log n that converges in distribution to a nondegenerate limit, where theta_d is the volume of the unit ball. The limit is Gumbel with scale parameter 2 except when (d,k)=(2,2) where the limit is two component extreme value distributed. The different cases reflect the fact that boundary effects are more more important in some cases than others. We also give similar results for the largest k-nearest neighbour link U_{n,k} in the sample, and show T_{n,k}=U_{n,k} with high probability. We provide estimates on rates of convergence and give similar results for Poisson samples in A. Finally, we give similar results even for non-uniform samples, with a less explicit sequence of centring constants.

Reconstructing both objects and hands in 3D from a single RGB image is complex. Existing methods rely on manually defined hand-object constraints in Euclidean space, leading to suboptimal feature learning. Compared with Euclidean space, hyperbolic space better preserves the geometric properties of meshes thanks to its exponentially-growing space distance, which amplifies the differences between the features based on similarity. In this work, we propose the first precise hand-object reconstruction method in hyperbolic space, namely Dynamic Hyperbolic Attention Network (DHANet), which leverages intrinsic properties of hyperbolic space to learn representative features. Our method that projects mesh and image features into a unified hyperbolic space includes two modules, ie. dynamic hyperbolic graph convolution and image-attention hyperbolic graph convolution. With these two modules, our method learns mesh features with rich geometry-image multi-modal information and models better hand-object interaction. Our method provides a promising alternative for fine hand-object reconstruction in hyperbolic space. Extensive experiments on three public datasets demonstrate that our method outperforms most state-of-the-art methods.

Clustering non-Euclidean data is difficult, and one of the most used algorithms besides hierarchical clustering is the popular algorithm Partitioning Around Medoids (PAM), also simply referred to as k-medoids. In Euclidean geometry the mean-as used in k-means-is a good estimator for the cluster center, but this does not hold for arbitrary dissimilarities. PAM uses the medoid instead, the object with the smallest dissimilarity to all others in the cluster. This notion of centrality can be used with any (dis-)similarity, and thus is of high relevance to many domains such as biology that require the use of Jaccard, Gower, or more complex distances. A key issue with PAM is its high run time cost. We propose modifications to the PAM algorithm to achieve an O(k)-fold speedup in the second SWAP phase of the algorithm, but will still find the same results as the original PAM algorithm. If we slightly relax the choice of swaps performed (at comparable quality), we can further accelerate the algorithm by performing up to k swaps in each iteration. With the substantially faster SWAP, we can now also explore alternative strategies for choosing the initial medoids. We also show how the CLARA and CLARANS algorithms benefit from these modifications. It can easily be combined with earlier approaches to use PAM and CLARA on big data (some of which use PAM as a subroutine, hence can immediately benefit from these improvements), where the performance with high k becomes increasingly important. In experiments on real data with k=100, we observed a 200-fold speedup compared to the original PAM SWAP algorithm, making PAM applicable to larger data sets as long as we can afford to compute a distance matrix, and in particular to higher k (at k=2, the new SWAP was only 1.5 times faster, as the speedup is expected to increase with k).

Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented in the Euclidean space. However, there is an increasing number of applications where data are generated from non-Euclidean domains and are represented as graphs with complex relationships and interdependency between objects. The complexity of graph data has imposed significant challenges on existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph data have emerged. In this survey, we provide a comprehensive overview of graph neural networks (GNNs) in data mining and machine learning fields. We propose a new taxonomy to divide the state-of-the-art graph neural networks into four categories, namely recurrent graph neural networks, convolutional graph neural networks, graph autoencoders, and spatial-temporal graph neural networks. We further discuss the applications of graph neural networks across various domains and summarize the open source codes, benchmark data sets, and model evaluation of graph neural networks. Finally, we propose potential research directions in this rapidly growing field.

Fuzzy similarity join is an important database operator widely used in practice. So far the research community has focused exclusively on optimizing fuzzy join scalability. However, practitioners today also struggle to optimize fuzzy-join quality, because they face a daunting space of parameters (e.g., distance-functions, distance-thresholds, tokenization-options, etc.), and often have to resort to a manual trial-and-error approach to program these parameters in order to optimize fuzzy-join quality. This key challenge of automatically generating high-quality fuzzy-join programs has received surprisingly little attention thus far. In this work, we study the problem of "auto-program" fuzzy-joins. Leveraging a geometric interpretation of distance-functions, we develop an unsupervised Auto-FuzzyJoin framework that can infer suitable fuzzy-join programs on given input tables, without requiring explicit human input such as labeled training data. Using Auto-FuzzyJoin, users only need to provide two input tables L and R, and a desired precision target tau (say 0.9). Auto-FuzzyJoin leverages the fact that one of the input is a reference table to automatically program fuzzy-joins that meet the precision target tau in expectation, while maximizing fuzzy-join recall (defined as the number of correctly joined records). Experiments on both existing benchmarks and a new benchmark with 50 fuzzy-join tasks created from Wikipedia data suggest that the proposed Auto-FuzzyJoin significantly outperforms existing unsupervised approaches, and is surprisingly competitive even against supervised approaches (e.g., Magellan and DeepMatcher) when 50\% of ground-truth labels are used as training data.

In statistics, independent, identically distributed random samples do not carry a natural ordering, and their statistics are typically invariant with respect to permutations of their order. Thus, an n-sample in a space M can be considered as an element of the quotient space of M^n modulo the permutation group. The present paper takes this definition of sample space and the related concept of orbit types as a starting point for developing a geometric perspective on statistics. We aim at deriving a general mathematical setting for studying the behavior of empirical and population means in spaces ranging from smooth Riemannian manifolds to general stratified spaces. We fully describe the orbifold and path-metric structure of the sample space when M is a manifold or path-metric space, respectively. These results are non-trivial even when M is Euclidean. We show that the infinite sample space exists in a Gromov-Hausdorff type sense and coincides with the Wasserstein space of probability distributions on M. We exhibit Fr\'echet means and k-means as metric projections onto 1-skeleta or k-skeleta in Wasserstein space, and we define a new and more general notion of polymeans. This geometric characterization via metric projections applies equally to sample and population means, and we use it to establish asymptotic properties of polymeans such as consistency and asymptotic normality.

Hyperbolic space has proven to be well-suited for capturing hierarchical relations in data, such as trees and directed acyclic graphs. Prior work introduced the concept of entailment cones, which uses partial orders defined by nested cones in the Poincar\'e ball to model hierarchies. Here, we introduce the ``shadow cones" framework, a physics-inspired entailment cone construction. Specifically, we model partial orders as subset relations between shadows formed by a light source and opaque objects in hyperbolic space. The shadow cones framework generalizes entailment cones to a broad class of formulations and hyperbolic space models beyond the Poincar\'e ball. This results in clear advantages over existing constructions: for example, shadow cones possess better optimization properties over constructions limited to the Poincar\'e ball. Our experiments on datasets of various sizes and hierarchical structures show that shadow cones consistently and significantly outperform existing entailment cone constructions. These results indicate that shadow cones are an effective way to model partial orders in hyperbolic space, offering physically intuitive and novel insights about the nature of such structures.

We consider the problem of constructing small coresets for k-Median in Euclidean spaces. Given a large set of data points Psubset R^d, a coreset is a much smaller set Ssubset R^d, so that the k-Median costs of any k centers w.r.t. P and S are close. Existing literature mainly focuses on the high-dimension case and there has been great success in obtaining dimension-independent bounds, whereas the case for small d is largely unexplored. Considering many applications of Euclidean clustering algorithms are in small dimensions and the lack of systematic studies in the current literature, this paper investigates coresets for k-Median in small dimensions. For small d, a natural question is whether existing near-optimal dimension-independent bounds can be significantly improved. We provide affirmative answers to this question for a range of parameters. Moreover, new lower bound results are also proved, which are the highest for small d. In particular, we completely settle the coreset size bound for 1-d k-Median (up to log factors). Interestingly, our results imply a strong separation between 1-d 1-Median and 1-d 2-Median. As far as we know, this is the first such separation between k=1 and k=2 in any dimension.

The optimal transport problem for measures supported on non-Euclidean spaces has recently gained ample interest in diverse applications involving representation learning. In this paper, we focus on circular probability measures, i.e., probability measures supported on the unit circle, and introduce a new computationally efficient metric for these measures, denoted as Linear Circular Optimal Transport (LCOT). The proposed metric comes with an explicit linear embedding that allows one to apply Machine Learning (ML) algorithms to the embedded measures and seamlessly modify the underlying metric for the ML algorithm to LCOT. We show that the proposed metric is rooted in the Circular Optimal Transport (COT) and can be considered the linearization of the COT metric with respect to a fixed reference measure. We provide a theoretical analysis of the proposed metric and derive the computational complexities for pairwise comparison of circular probability measures. Lastly, through a set of numerical experiments, we demonstrate the benefits of LCOT in learning representations of circular measures.

Mesh deformation plays a pivotal role in many 3D vision tasks including dynamic simulations, rendering, and reconstruction. However, defining an efficient discrepancy between predicted and target meshes remains an open problem. A prevalent approach in current deep learning is the set-based approach which measures the discrepancy between two surfaces by comparing two randomly sampled point-clouds from the two meshes with Chamfer pseudo-distance. Nevertheless, the set-based approach still has limitations such as lacking a theoretical guarantee for choosing the number of points in sampled point-clouds, and the pseudo-metricity and the quadratic complexity of the Chamfer divergence. To address these issues, we propose a novel metric for learning mesh deformation. The metric is defined by sliced Wasserstein distance on meshes represented as probability measures that generalize the set-based approach. By leveraging probability measure space, we gain flexibility in encoding meshes using diverse forms of probability measures, such as continuous, empirical, and discrete measures via varifold representation. After having encoded probability measures, we can compare meshes by using the sliced Wasserstein distance which is an effective optimal transport distance with linear computational complexity and can provide a fast statistical rate for approximating the surface of meshes. To the end, we employ a neural ordinary differential equation (ODE) to deform the input surface into the target shape by modeling the trajectories of the points on the surface. Our experiments on cortical surface reconstruction demonstrate that our approach surpasses other competing methods in multiple datasets and metrics.

Image ranking is to rank images based on some known ranked images. In this paper, we propose an improved linear ordinal distance metric learning approach based on the linear distance metric learning model. By decomposing the distance metric A as L^TL, the problem can be cast as looking for a linear map between two sets of points in different spaces, meanwhile maintaining some data structures. The ordinal relation of the labels can be maintained via classical multidimensional scaling, a popular tool for dimension reduction in statistics. A least squares fitting term is then introduced to the cost function, which can also maintain the local data structure. The resulting model is an unconstrained problem, and can better fit the data structure. Extensive numerical results demonstrate the improvement of the new approach over the linear distance metric learning model both in speed and ranking performance.

This paper investigates the generalization of Principal Component Analysis (PCA) to Riemannian manifolds. We first propose a new and general type of family of subspaces in manifolds that we call barycentric subspaces. They are implicitly defined as the locus of points which are weighted means of k+1 reference points. As this definition relies on points and not on tangent vectors, it can also be extended to geodesic spaces which are not Riemannian. For instance, in stratified spaces, it naturally allows principal subspaces that span several strata, which is impossible in previous generalizations of PCA. We show that barycentric subspaces locally define a submanifold of dimension k which generalizes geodesic subspaces.Second, we rephrase PCA in Euclidean spaces as an optimization on flags of linear subspaces (a hierarchy of properly embedded linear subspaces of increasing dimension). We show that the Euclidean PCA minimizes the Accumulated Unexplained Variances by all the subspaces of the flag (AUV). Barycentric subspaces are naturally nested, allowing the construction of hierarchically nested subspaces. Optimizing the AUV criterion to optimally approximate data points with flags of affine spans in Riemannian manifolds lead to a particularly appealing generalization of PCA on manifolds called Barycentric Subspaces Analysis (BSA).

We adapt previous research on category theory and topological unsupervised learning to develop a functorial perspective on manifold learning, also known as nonlinear dimensionality reduction. We first characterize manifold learning algorithms as functors that map pseudometric spaces to optimization objectives and that factor through hierarchical clustering functors. We then use this characterization to prove refinement bounds on manifold learning loss functions and construct a hierarchy of manifold learning algorithms based on their equivariants. We express several popular manifold learning algorithms as functors at different levels of this hierarchy, including Metric Multidimensional Scaling, IsoMap, and UMAP. Next, we use interleaving distance to study the stability of a broad class of manifold learning algorithms. We present bounds on how closely the embeddings these algorithms produce from noisy data approximate the embeddings they would learn from noiseless data. Finally, we use our framework to derive a set of novel manifold learning algorithms, which we experimentally demonstrate are competitive with the state of the art.

Representation learning has become an invaluable approach for learning from symbolic data such as text and graphs. However, while complex symbolic datasets often exhibit a latent hierarchical structure, state-of-the-art methods typically learn embeddings in Euclidean vector spaces, which do not account for this property. For this purpose, we introduce a new approach for learning hierarchical representations of symbolic data by embedding them into hyperbolic space -- or more precisely into an n-dimensional Poincar\'e ball. Due to the underlying hyperbolic geometry, this allows us to learn parsimonious representations of symbolic data by simultaneously capturing hierarchy and similarity. We introduce an efficient algorithm to learn the embeddings based on Riemannian optimization and show experimentally that Poincar\'e embeddings outperform Euclidean embeddings significantly on data with latent hierarchies, both in terms of representation capacity and in terms of generalization ability.

We consider a number of graph kernels and proximity measures including commute time kernel, regularized Laplacian kernel, heat kernel, exponential diffusion kernel (also called "communicability"), etc., and the corresponding distances as applied to clustering nodes in random graphs and several well-known datasets. The model of generating random graphs involves edge probabilities for the pairs of nodes that belong to the same class or different predefined classes of nodes. It turns out that in most cases, logarithmic measures (i.e., measures resulting after taking logarithm of the proximities) perform better while distinguishing underlying classes than the "plain" measures. A comparison in terms of reject curves of inter-class and intra-class distances confirms this conclusion. A similar conclusion can be made for several well-known datasets. A possible origin of this effect is that most kernels have a multiplicative nature, while the nature of distances used in cluster algorithms is an additive one (cf. the triangle inequality). The logarithmic transformation is a tool to transform the first nature to the second one. Moreover, some distances corresponding to the logarithmic measures possess a meaningful cutpoint additivity property. In our experiments, the leader is usually the logarithmic Communicability measure. However, we indicate some more complicated cases in which other measures, typically, Communicability and plain Walk, can be the winners.

Quantifying the similarity between two mathematical structures or datasets constitutes a particularly interesting and useful operation in several theoretical and applied problems. Aimed at this specific objective, the Jaccard index has been extensively used in the most diverse types of problems, also motivating some respective generalizations. The present work addresses further generalizations of this index, including its modification into a coincidence index capable of accounting also for the level of relative interiority between the two compared entities, as well as respective extensions for sets in continuous vector spaces, the generalization to multiset addition, densities and generic scalar fields, as well as a means to quantify the joint interdependence between two random variables. The also interesting possibility to take into account more than two sets has also been addressed, including the description of an index capable of quantifying the level of chaining between three structures. Several of the described and suggested eneralizations have been illustrated with respect to numeric case examples. It is also posited that these indices can play an important role while analyzing and integrating datasets in modeling approaches and pattern recognition activities, including as a measurement of clusters similarity or separation and as a resource for representing and analyzing complex networks.

Clustering non-Euclidean data is difficult, and one of the most used algorithms besides hierarchical clustering is the popular algorithm Partitioning Around Medoids (PAM), also simply referred to as k-medoids clustering. In Euclidean geometry the mean-as used in k-means-is a good estimator for the cluster center, but this does not exist for arbitrary dissimilarities. PAM uses the medoid instead, the object with the smallest dissimilarity to all others in the cluster. This notion of centrality can be used with any (dis-)similarity, and thus is of high relevance to many domains and applications. A key issue with PAM is its high run time cost. We propose modifications to the PAM algorithm that achieve an O(k)-fold speedup in the second ("SWAP") phase of the algorithm, but will still find the same results as the original PAM algorithm. If we relax the choice of swaps performed (while retaining comparable quality), we can further accelerate the algorithm by eagerly performing additional swaps in each iteration. With the substantially faster SWAP, we can now explore faster initialization strategies, because (i) the classic ("BUILD") initialization now becomes the bottleneck, and (ii) our swap is fast enough to compensate for worse starting conditions. We also show how the CLARA and CLARANS algorithms benefit from the proposed modifications. While we do not study the parallelization of our approach in this work, it can easily be combined with earlier approaches to use PAM and CLARA on big data (some of which use PAM as a subroutine, hence can immediately benefit from these improvements), where the performance with high k becomes increasingly important. In experiments on real data with k=100,200, we observed a 458x respectively 1191x speedup compared to the original PAM SWAP algorithm, making PAM applicable to larger data sets, and in particular to higher k.

Machine learning models -- including prominent zero-shot models -- are often trained on datasets whose labels are only a small proportion of a larger label space. Such spaces are commonly equipped with a metric that relates the labels via distances between them. We propose a simple approach to exploit this information to adapt the trained model to reliably predict new classes -- or, in the case of zero-shot prediction, to improve its performance -- without any additional training. Our technique is a drop-in replacement of the standard prediction rule, swapping argmax with the Fr\'echet mean. We provide a comprehensive theoretical analysis for this approach, studying (i) learning-theoretic results trading off label space diameter, sample complexity, and model dimension, (ii) characterizations of the full range of scenarios in which it is possible to predict any unobserved class, and (iii) an optimal active learning-like next class selection procedure to obtain optimal training classes for when it is not possible to predict the entire range of unobserved classes. Empirically, using easily-available external metrics, our proposed approach, Loki, gains up to 29.7% relative improvement over SimCLR on ImageNet and scales to hundreds of thousands of classes. When no such metric is available, Loki can use self-derived metrics from class embeddings and obtains a 10.5% improvement on pretrained zero-shot models such as CLIP.

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

Symmetric Positive Definite (SPD) matrices are ubiquitous in data analysis under the form of covariance matrices or correlation matrices. Several O(n)-invariant Riemannian metrics were defined on the SPD cone, in particular the kernel metrics introduced by Hiai and Petz. The class of kernel metrics interpolates between many classical O(n)-invariant metrics and it satisfies key results of stability and completeness. However, it does not contain all the classical O(n)-invariant metrics. Therefore in this work, we investigate super-classes of kernel metrics and we study which key results remain true. We also introduce an additional key result called cometric-stability, a crucial property to implement geodesics with a Hamiltonian formulation. Our method to build intermediate embedded classes between O(n)-invariant metrics and kernel metrics is to give a characterization of the whole class of O(n)-invariant metrics on SPD matrices and to specify requirements on metrics one by one until we reach kernel metrics. As a secondary contribution, we synthesize the literature on the main O(n)-invariant metrics, we provide the complete formula of the sectional curvature of the affine-invariant metric and the formula of the geodesic parallel transport between commuting matrices for the Bures-Wasserstein metric.

Optimal transport (OT) theory has been been used in machine learning to study and characterize maps that can push-forward efficiently a probability measure onto another. Recent works have drawn inspiration from Brenier's theorem, which states that when the ground cost is the squared-Euclidean distance, the ``best'' map to morph a continuous measure in P(Rd) into another must be the gradient of a convex function. To exploit that result, [Makkuva+ 2020, Korotin+2020] consider maps T=nabla f_theta, where f_theta is an input convex neural network (ICNN), as defined by Amos+2017, and fit theta with SGD using samples. Despite their mathematical elegance, fitting OT maps with ICNNs raises many challenges, due notably to the many constraints imposed on theta; the need to approximate the conjugate of f_theta; or the limitation that they only work for the squared-Euclidean cost. More generally, we question the relevance of using Brenier's result, which only applies to densities, to constrain the architecture of candidate maps fitted on samples. Motivated by these limitations, we propose a radically different approach to estimating OT maps: Given a cost c and a reference measure rho, we introduce a regularizer, the Monge gap M^c_{rho}(T) of a map T. That gap quantifies how far a map T deviates from the ideal properties we expect from a c-OT map. In practice, we drop all architecture requirements for T and simply minimize a distance (e.g., the Sinkhorn divergence) between Tsharpmu and nu, regularized by M^c_rho(T). We study M^c_{rho}, and show how our simple pipeline outperforms significantly other baselines in practice.

Deep neural representations of 3D shapes as implicit functions have been shown to produce high fidelity models surpassing the resolution-memory trade-off faced by the explicit representations using meshes and point clouds. However, most such approaches focus on representing closed shapes. Unsigned distance function (UDF) based approaches have been proposed recently as a promising alternative to represent both open and closed shapes. However, since the gradients of UDFs vanish on the surface, it is challenging to estimate local (differential) geometric properties like the normals and tangent planes which are needed for many downstream applications in vision and graphics. There are additional challenges in computing these properties efficiently with a low-memory footprint. This paper presents a novel approach that models such surfaces using a new class of implicit representations called the closest surface-point (CSP) representation. We show that CSP allows us to represent complex surfaces of any topology (open or closed) with high fidelity. It also allows for accurate and efficient computation of local geometric properties. We further demonstrate that it leads to efficient implementation of downstream algorithms like sphere-tracing for rendering the 3D surface as well as to create explicit mesh-based representations. Extensive experimental evaluation on the ShapeNet dataset validate the above contributions with results surpassing the state-of-the-art.

We introduce a flexible framework that produces high-quality almost-exact matches for causal inference. Most prior work in matching uses ad-hoc distance metrics, often leading to poor quality matches, particularly when there are irrelevant covariates. In this work, we learn an interpretable distance metric for matching, which leads to substantially higher quality matches. The learned distance metric stretches the covariate space according to each covariate's contribution to outcome prediction: this stretching means that mismatches on important covariates carry a larger penalty than mismatches on irrelevant covariates. Our ability to learn flexible distance metrics leads to matches that are interpretable and useful for the estimation of conditional average treatment effects.

We present a new approach for the approximate K-nearest neighbor search based on navigable small world graphs with controllable hierarchy (Hierarchical NSW, HNSW). The proposed solution is fully graph-based, without any need for additional search structures, which are typically used at the coarse search stage of the most proximity graph techniques. Hierarchical NSW incrementally builds a multi-layer structure consisting from hierarchical set of proximity graphs (layers) for nested subsets of the stored elements. The maximum layer in which an element is present is selected randomly with an exponentially decaying probability distribution. This allows producing graphs similar to the previously studied Navigable Small World (NSW) structures while additionally having the links separated by their characteristic distance scales. Starting search from the upper layer together with utilizing the scale separation boosts the performance compared to NSW and allows a logarithmic complexity scaling. Additional employment of a heuristic for selecting proximity graph neighbors significantly increases performance at high recall and in case of highly clustered data. Performance evaluation has demonstrated that the proposed general metric space search index is able to strongly outperform previous opensource state-of-the-art vector-only approaches. Similarity of the algorithm to the skip list structure allows straightforward balanced distributed implementation.

We introduce a novel neural network-based algorithm to compute optimal transport (OT) plans for general cost functionals. In contrast to common Euclidean costs, i.e., ell^1 or ell^2, such functionals provide more flexibility and allow using auxiliary information, such as class labels, to construct the required transport map. Existing methods for general costs are discrete and have limitations in practice, i.e. they do not provide an out-of-sample estimation. We address the challenge of designing a continuous OT approach for general costs that generalizes to new data points in high-dimensional spaces, such as images. Additionally, we provide the theoretical error analysis for our recovered transport plans. As an application, we construct a cost functional to map data distributions while preserving the class-wise structure.

The magnitude of a finite metric space has recently emerged as a novel invariant quantity, allowing to measure the effective size of a metric space. Despite encouraging first results demonstrating the descriptive abilities of the magnitude, such as being able to detect the boundary of a metric space, the potential use cases of magnitude remain under-explored. In this work, we investigate the properties of the magnitude on images, an important data modality in many machine learning applications. By endowing each individual images with its own metric space, we are able to define the concept of magnitude on images and analyse the individual contribution of each pixel with the magnitude vector. In particular, we theoretically show that the previously known properties of boundary detection translate to edge detection abilities in images. Furthermore, we demonstrate practical use cases of magnitude for machine learning applications and propose a novel magnitude model that consists of a computationally efficient magnitude computation and a learnable metric. By doing so, we address the computational hurdle that used to make magnitude impractical for many applications and open the way for the adoption of magnitude in machine learning research.

Similarity search finds application in specialized database systems handling complex data such as images or videos, which are typically represented by high-dimensional features and require specific indexing structures. This paper tackles the problem of better utilizing GPUs for this task. While GPUs excel at data-parallel tasks, prior approaches are bottlenecked by algorithms that expose less parallelism, such as k-min selection, or make poor use of the memory hierarchy. We propose a design for k-selection that operates at up to 55% of theoretical peak performance, enabling a nearest neighbor implementation that is 8.5x faster than prior GPU state of the art. We apply it in different similarity search scenarios, by proposing optimized design for brute-force, approximate and compressed-domain search based on product quantization. In all these setups, we outperform the state of the art by large margins. Our implementation enables the construction of a high accuracy k-NN graph on 95 million images from the Yfcc100M dataset in 35 minutes, and of a graph connecting 1 billion vectors in less than 12 hours on 4 Maxwell Titan X GPUs. We have open-sourced our approach for the sake of comparison and reproducibility.

Contrastive learning is a highly successful technique for learning representations of data from labeled tuples, specifying the distance relations within the tuple. We study the sample complexity of contrastive learning, i.e. the minimum number of labeled tuples sufficient for getting high generalization accuracy. We give tight bounds on the sample complexity in a variety of settings, focusing on arbitrary distance functions, both general ell_p-distances, and tree metrics. Our main result is an (almost) optimal bound on the sample complexity of learning ell_p-distances for integer p. For any p ge 1 we show that tilde Theta(min(nd,n^2)) labeled tuples are necessary and sufficient for learning d-dimensional representations of n-point datasets. Our results hold for an arbitrary distribution of the input samples and are based on giving the corresponding bounds on the Vapnik-Chervonenkis/Natarajan dimension of the associated problems. We further show that the theoretical bounds on sample complexity obtained via VC/Natarajan dimension can have strong predictive power for experimental results, in contrast with the folklore belief about a substantial gap between the statistical learning theory and the practice of deep learning.

Recently, an intriguing class of non-convex optimization problems has emerged in the context of learning directed acyclic graphs (DAGs). These problems involve minimizing a given loss or score function, subject to a non-convex continuous constraint that penalizes the presence of cycles in a graph. In this work, we delve into the optimization challenges associated with this class of non-convex programs. To address these challenges, we propose a bi-level algorithm that leverages the non-convex constraint in a novel way. The outer level of the algorithm optimizes over topological orders by iteratively swapping pairs of nodes within the topological order of a DAG. A key innovation of our approach is the development of an effective method for generating a set of candidate swapping pairs for each iteration. At the inner level, given a topological order, we utilize off-the-shelf solvers that can handle linear constraints. The key advantage of our proposed algorithm is that it is guaranteed to find a local minimum or a KKT point under weaker conditions compared to previous work and finds solutions with lower scores. Extensive experiments demonstrate that our method outperforms state-of-the-art approaches in terms of achieving a better score. Additionally, our method can also be used as a post-processing algorithm to significantly improve the score of other algorithms. Code implementing the proposed method is available at https://github.com/duntrain/topo.

By interpreting the product of the Principal Component Analysis, that is the covariance matrix, as a sequence of nested subspaces naturally coming with weights according to the level of approximation they provide, we are able to embed all d--dimensional Grassmannians into a stratified space of covariance matrices. We observe that Grassmannians constitute the lowest dimensional skeleton of the stratification while it is possible to define a Riemaniann metric on the highest dimensional and dense stratum, such a metric being compatible with the global stratification. With such a Riemaniann metric at hand, it is possible to look for geodesics between two linear subspaces of different dimensions that do not go through higher dimensional linear subspaces as would euclidean geodesics. Building upon the proposed embedding of Grassmannians into the stratified space of covariance matrices, we generalize the concept of varifolds to what we call flagfolds in order to model multi-dimensional shapes.

We propose a novel zero-shot approach to computing correspondences between 3D shapes. Existing approaches mainly focus on isometric and near-isometric shape pairs (e.g., human vs. human), but less attention has been given to strongly non-isometric and inter-class shape matching (e.g., human vs. cow). To this end, we introduce a fully automatic method that exploits the exceptional reasoning capabilities of recent foundation models in language and vision to tackle difficult shape correspondence problems. Our approach comprises multiple stages. First, we classify the 3D shapes in a zero-shot manner by feeding rendered shape views to a language-vision model (e.g., BLIP2) to generate a list of class proposals per shape. These proposals are unified into a single class per shape by employing the reasoning capabilities of ChatGPT. Second, we attempt to segment the two shapes in a zero-shot manner, but in contrast to the co-segmentation problem, we do not require a mutual set of semantic regions. Instead, we propose to exploit the in-context learning capabilities of ChatGPT to generate two different sets of semantic regions for each shape and a semantic mapping between them. This enables our approach to match strongly non-isometric shapes with significant differences in geometric structure. Finally, we employ the generated semantic mapping to produce coarse correspondences that can further be refined by the functional maps framework to produce dense point-to-point maps. Our approach, despite its simplicity, produces highly plausible results in a zero-shot manner, especially between strongly non-isometric shapes.

Several first order stochastic optimization methods commonly used in the Euclidean domain such as stochastic gradient descent (SGD), accelerated gradient descent or variance reduced methods have already been adapted to certain Riemannian settings. However, some of the most popular of these optimization tools - namely Adam , Adagrad and the more recent Amsgrad - remain to be generalized to Riemannian manifolds. We discuss the difficulty of generalizing such adaptive schemes to the most agnostic Riemannian setting, and then provide algorithms and convergence proofs for geodesically convex objectives in the particular case of a product of Riemannian manifolds, in which adaptivity is implemented across manifolds in the cartesian product. Our generalization is tight in the sense that choosing the Euclidean space as Riemannian manifold yields the same algorithms and regret bounds as those that were already known for the standard algorithms. Experimentally, we show faster convergence and to a lower train loss value for Riemannian adaptive methods over their corresponding baselines on the realistic task of embedding the WordNet taxonomy in the Poincare ball.

Vector search systems, pivotal in AI applications, often rely on the Hierarchical Navigable Small Worlds (HNSW) algorithm. However, the behaviour of HNSW under real-world scenarios using vectors generated with deep learning models remains under-explored. Existing Approximate Nearest Neighbours (ANN) benchmarks and research typically has an over-reliance on simplistic datasets like MNIST or SIFT1M and fail to reflect the complexity of current use-cases. Our investigation focuses on HNSW's efficacy across a spectrum of datasets, including synthetic vectors tailored to mimic specific intrinsic dimensionalities, widely-used retrieval benchmarks with popular embedding models, and proprietary e-commerce image data with CLIP models. We survey the most popular HNSW vector databases and collate their default parameters to provide a realistic fixed parameterisation for the duration of the paper. We discover that the recall of approximate HNSW search, in comparison to exact K Nearest Neighbours (KNN) search, is linked to the vector space's intrinsic dimensionality and significantly influenced by the data insertion sequence. Our methodology highlights how insertion order, informed by measurable properties such as the pointwise Local Intrinsic Dimensionality (LID) or known categories, can shift recall by up to 12 percentage points. We also observe that running popular benchmark datasets with HNSW instead of KNN can shift rankings by up to three positions for some models. This work underscores the need for more nuanced benchmarks and design considerations in developing robust vector search systems using approximate vector search algorithms. This study presents a number of scenarios with varying real world applicability which aim to better increase understanding and future development of ANN algorithms and embedding

Graph coarsening is a technique for solving large-scale graph problems by working on a smaller version of the original graph, and possibly interpolating the results back to the original graph. It has a long history in scientific computing and has recently gained popularity in machine learning, particularly in methods that preserve the graph spectrum. This work studies graph coarsening from a different perspective, developing a theory for preserving graph distances and proposing a method to achieve this. The geometric approach is useful when working with a collection of graphs, such as in graph classification and regression. In this study, we consider a graph as an element on a metric space equipped with the Gromov--Wasserstein (GW) distance, and bound the difference between the distance of two graphs and their coarsened versions. Minimizing this difference can be done using the popular weighted kernel K-means method, which improves existing spectrum-preserving methods with the proper choice of the kernel. The study includes a set of experiments to support the theory and method, including approximating the GW distance, preserving the graph spectrum, classifying graphs using spectral information, and performing regression using graph convolutional networks. Code is available at https://github.com/ychen-stat-ml/GW-Graph-Coarsening .

Diffusion-based manifold learning methods have proven useful in representation learning and dimensionality reduction of modern high dimensional, high throughput, noisy datasets. Such datasets are especially present in fields like biology and physics. While it is thought that these methods preserve underlying manifold structure of data by learning a proxy for geodesic distances, no specific theoretical links have been established. Here, we establish such a link via results in Riemannian geometry explicitly connecting heat diffusion to manifold distances. In this process, we also formulate a more general heat kernel based manifold embedding method that we call heat geodesic embeddings. This novel perspective makes clearer the choices available in manifold learning and denoising. Results show that our method outperforms existing state of the art in preserving ground truth manifold distances, and preserving cluster structure in toy datasets. We also showcase our method on single cell RNA-sequencing datasets with both continuum and cluster structure, where our method enables interpolation of withheld timepoints of data. Finally, we show that parameters of our more general method can be configured to give results similar to PHATE (a state-of-the-art diffusion based manifold learning method) as well as SNE (an attraction/repulsion neighborhood based method that forms the basis of t-SNE).

Given a database of bit strings A_1,ldots,A_min {0,1}^n, a fundamental data structure task is to estimate the distances between a given query Bin {0,1}^n with all the strings in the database. In addition, one might further want to ensure the integrity of the database by releasing these distance statistics in a secure manner. In this work, we propose differentially private (DP) data structures for this type of tasks, with a focus on Hamming and edit distance. On top of the strong privacy guarantees, our data structures are also time- and space-efficient. In particular, our data structure is epsilon-DP against any sequence of queries of arbitrary length, and for any query B such that the maximum distance to any string in the database is at most k, we output m distance estimates. Moreover, - For Hamming distance, our data structure answers any query in widetilde O(mk+n) time and each estimate deviates from the true distance by at most widetilde O(k/e^{epsilon/log k}); - For edit distance, our data structure answers any query in widetilde O(mk^2+n) time and each estimate deviates from the true distance by at most widetilde O(k/e^{epsilon/(log k log n)}). For moderate k, both data structures support sublinear query operations. We obtain these results via a novel adaptation of the randomized response technique as a bit flipping procedure, applied to the sketched strings.

Recent advancements in visualizing deep neural networks provide insights into their structures and mesh extraction from Continuous Piecewise Affine (CPWA) functions. Meanwhile, developments in neural surface representation learning incorporate non-linear positional encoding, addressing issues like spectral bias; however, this poses challenges in applying mesh extraction techniques based on CPWA functions. Focusing on trilinear interpolating methods as positional encoding, we present theoretical insights and an analytical mesh extraction, showing the transformation of hypersurfaces to flat planes within the trilinear region under the eikonal constraint. Moreover, we introduce a method for approximating intersecting points among three hypersurfaces contributing to broader applications. We empirically validate correctness and parsimony through chamfer distance and efficiency, and angular distance, while examining the correlation between the eikonal loss and the planarity of the hypersurfaces.

Accurate reconstruction of both the geometric and topological details of a 3D object from a single 2D image embodies a fundamental challenge in computer vision. Existing explicit/implicit solutions to this problem struggle to recover self-occluded geometry and/or faithfully reconstruct topological shape structures. To resolve this dilemma, we introduce LIST, a novel neural architecture that leverages local and global image features to accurately reconstruct the geometric and topological structure of a 3D object from a single image. We utilize global 2D features to predict a coarse shape of the target object and then use it as a base for higher-resolution reconstruction. By leveraging both local 2D features from the image and 3D features from the coarse prediction, we can predict the signed distance between an arbitrary point and the target surface via an implicit predictor with great accuracy. Furthermore, our model does not require camera estimation or pixel alignment. It provides an uninfluenced reconstruction from the input-view direction. Through qualitative and quantitative analysis, we show the superiority of our model in reconstructing 3D objects from both synthetic and real-world images against the state of the art.

Vectors are universal mathematical objects that can represent text, images, speech, or a mix of these data modalities. That happens regardless of whether data is represented by hand-crafted features or learnt embeddings. Collect a large enough quantity of such vectors and the question of retrieval becomes urgently relevant: Finding vectors that are more similar to a query vector. This monograph is concerned with the question above and covers fundamental concepts along with advanced data structures and algorithms for vector retrieval. In doing so, it recaps this fascinating topic and lowers barriers of entry into this rich area of research.

Recent works on 3D reconstruction from posed images have demonstrated that direct inference of scene-level 3D geometry without test-time optimization is feasible using deep neural networks, showing remarkable promise and high efficiency. However, the reconstructed geometry, typically represented as a 3D truncated signed distance function (TSDF), is often coarse without fine geometric details. To address this problem, we propose three effective solutions for improving the fidelity of inference-based 3D reconstructions. We first present a resolution-agnostic TSDF supervision strategy to provide the network with a more accurate learning signal during training, avoiding the pitfalls of TSDF interpolation seen in previous work. We then introduce a depth guidance strategy using multi-view depth estimates to enhance the scene representation and recover more accurate surfaces. Finally, we develop a novel architecture for the final layers of the network, conditioning the output TSDF prediction on high-resolution image features in addition to coarse voxel features, enabling sharper reconstruction of fine details. Our method, FineRecon, produces smooth and highly accurate reconstructions, showing significant improvements across multiple depth and 3D reconstruction metrics.

We propose Equiangular Basis Vectors (EBVs) for classification tasks. In deep neural networks, models usually end with a k-way fully connected layer with softmax to handle different classification tasks. The learning objective of these methods can be summarized as mapping the learned feature representations to the samples' label space. While in metric learning approaches, the main objective is to learn a transformation function that maps training data points from the original space to a new space where similar points are closer while dissimilar points become farther apart. Different from previous methods, our EBVs generate normalized vector embeddings as "predefined classifiers" which are required to not only be with the equal status between each other, but also be as orthogonal as possible. By minimizing the spherical distance of the embedding of an input between its categorical EBV in training, the predictions can be obtained by identifying the categorical EBV with the smallest distance during inference. Various experiments on the ImageNet-1K dataset and other downstream tasks demonstrate that our method outperforms the general fully connected classifier while it does not introduce huge additional computation compared with classical metric learning methods. Our EBVs won the first place in the 2022 DIGIX Global AI Challenge, and our code is open-source and available at https://github.com/NJUST-VIPGroup/Equiangular-Basis-Vectors.

Few prior works study deep learning on point sets. PointNet by Qi et al. is a pioneer in this direction. However, by design PointNet does not capture local structures induced by the metric space points live in, limiting its ability to recognize fine-grained patterns and generalizability to complex scenes. In this work, we introduce a hierarchical neural network that applies PointNet recursively on a nested partitioning of the input point set. By exploiting metric space distances, our network is able to learn local features with increasing contextual scales. With further observation that point sets are usually sampled with varying densities, which results in greatly decreased performance for networks trained on uniform densities, we propose novel set learning layers to adaptively combine features from multiple scales. Experiments show that our network called PointNet++ is able to learn deep point set features efficiently and robustly. In particular, results significantly better than state-of-the-art have been obtained on challenging benchmarks of 3D point clouds.

Large-scale visual localization systems continue to rely on 3D point clouds built from image collections using structure-from-motion. While the 3D points in these models are represented using local image features, directly matching a query image's local features against the point cloud is challenging due to the scale of the nearest-neighbor search problem. Many recent approaches to visual localization have thus proposed a hybrid method, where first a global (per image) embedding is used to retrieve a small subset of database images, and local features of the query are matched only against those. It seems to have become common belief that global embeddings are critical for said image-retrieval in visual localization, despite the significant downside of having to compute two feature types for each query image. In this paper, we take a step back from this assumption and propose Constrained Approximate Nearest Neighbors (CANN), a joint solution of k-nearest-neighbors across both the geometry and appearance space using only local features. We first derive the theoretical foundation for k-nearest-neighbor retrieval across multiple metrics and then showcase how CANN improves visual localization. Our experiments on public localization benchmarks demonstrate that our method significantly outperforms both state-of-the-art global feature-based retrieval and approaches using local feature aggregation schemes. Moreover, it is an order of magnitude faster in both index and query time than feature aggregation schemes for these datasets. Code will be released.

Estimating the pose of an object from a monocular image is an inverse problem fundamental in computer vision. The ill-posed nature of this problem requires incorporating deformation priors to solve it. In practice, many materials do not perceptibly shrink or extend when manipulated, constituting a powerful and well-known prior. Mathematically, this translates to the preservation of the Riemannian metric. Neural networks offer the perfect playground to solve the surface reconstruction problem as they can approximate surfaces with arbitrary precision and allow the computation of differential geometry quantities. This paper presents an approach to inferring continuous deformable surfaces from a sequence of images, which is benchmarked against several techniques and obtains state-of-the-art performance without the need for offline training.

Many mobile robots rely on 2D laser scanners for localization, mapping, and navigation. However, those sensors are unable to correctly provide distance to obstacles such as glass panels and tables whose actual occupancy is invisible at the height the sensor is measuring. In this work, instead of estimating the distance to obstacles from richer sensor readings such as 3D lasers or RGBD sensors, we present a method to estimate the distance directly from raw 2D laser data. To learn a mapping from raw 2D laser distances to obstacle distances we frame the problem as a learning task and train a neural network formed as an autoencoder. A novel configuration of network hyperparameters is proposed for the task at hand and is quantitatively validated on a test set. Finally, we qualitatively demonstrate in real time on a Care-O-bot 4 that the trained network can successfully infer obstacle distances from partial 2D laser readings.

The advent of deep perceptual networks brought about a paradigm shift in machine vision and image perception. Image apprehension lately carried out by hand-crafted features in the latent space have been replaced by deep features acquired from supervised networks for improved understanding. However, such deep networks require strict supervision with a substantial amount of the labeled data for authentic training process. These methods perform poorly in domains lacking labeled data especially in case of remote sensing image retrieval. Resolving this, we propose an unsupervised encoder-decoder feature for remote sensing image matching (RSIM). Moreover, we replace the conventional distance metrics with a deep discriminator network to identify the similarity of the image pairs. To the best of our knowledge, discriminator network has never been used before for solving RSIM problem. Results have been validated with two publicly available benchmark remote sensing image datasets. The technique has also been investigated for content-based remote sensing image retrieval (CBRSIR); one of the widely used applications of RSIM. Results demonstrate that our technique supersedes the state-of-the-art methods used for unsupervised image matching with mean average precision (mAP) of 81%, and image retrieval with an overall improvement in mAP score of about 12%.

This paper tackles the challenge of creating relightable and animatable neural avatars from sparse-view (or even monocular) videos of dynamic humans under unknown illumination. Compared to studio environments, this setting is more practical and accessible but poses an extremely challenging ill-posed problem. Previous neural human reconstruction methods are able to reconstruct animatable avatars from sparse views using deformed Signed Distance Fields (SDF) but cannot recover material parameters for relighting. While differentiable inverse rendering-based methods have succeeded in material recovery of static objects, it is not straightforward to extend them to dynamic humans as it is computationally intensive to compute pixel-surface intersection and light visibility on deformed SDFs for inverse rendering. To solve this challenge, we propose a Hierarchical Distance Query (HDQ) algorithm to approximate the world space distances under arbitrary human poses. Specifically, we estimate coarse distances based on a parametric human model and compute fine distances by exploiting the local deformation invariance of SDF. Based on the HDQ algorithm, we leverage sphere tracing to efficiently estimate the surface intersection and light visibility. This allows us to develop the first system to recover animatable and relightable neural avatars from sparse view (or monocular) inputs. Experiments demonstrate that our approach is able to produce superior results compared to state-of-the-art methods. Our code will be released for reproducibility.

This monograph presents the main complexity theorems in convex optimization and their corresponding algorithms. Starting from the fundamental theory of black-box optimization, the material progresses towards recent advances in structural optimization and stochastic optimization. Our presentation of black-box optimization, strongly influenced by Nesterov's seminal book and Nemirovski's lecture notes, includes the analysis of cutting plane methods, as well as (accelerated) gradient descent schemes. We also pay special attention to non-Euclidean settings (relevant algorithms include Frank-Wolfe, mirror descent, and dual averaging) and discuss their relevance in machine learning. We provide a gentle introduction to structural optimization with FISTA (to optimize a sum of a smooth and a simple non-smooth term), saddle-point mirror prox (Nemirovski's alternative to Nesterov's smoothing), and a concise description of interior point methods. In stochastic optimization we discuss stochastic gradient descent, mini-batches, random coordinate descent, and sublinear algorithms. We also briefly touch upon convex relaxation of combinatorial problems and the use of randomness to round solutions, as well as random walks based methods.

Representing complex objects with basic geometric primitives has long been a topic in computer vision. Primitive-based representations have the merits of compactness and computational efficiency in higher-level tasks such as physics simulation, collision checking, and robotic manipulation. Unlike previous works which extract polygonal meshes from a signed distance function (SDF), in this paper, we present a novel method, named Marching-Primitives, to obtain a primitive-based abstraction directly from an SDF. Our method grows geometric primitives (such as superquadrics) iteratively by analyzing the connectivity of voxels while marching at different levels of signed distance. For each valid connected volume of interest, we march on the scope of voxels from which a primitive is able to be extracted in a probabilistic sense and simultaneously solve for the parameters of the primitive to capture the underlying local geometry. We evaluate the performance of our method on both synthetic and real-world datasets. The results show that the proposed method outperforms the state-of-the-art in terms of accuracy, and is directly generalizable among different categories and scales. The code is open-sourced at https://github.com/ChirikjianLab/Marching-Primitives.git.

Quantifying the similarity between a group of companies has proven to be useful for several purposes, including company benchmarking, fraud detection, and searching for investment opportunities. This exercise can be done using a variety of data sources, such as company activity data and financial data. However, ledger account data is widely available and is standardized to a large extent. Such ledger accounts within a financial statement can be represented by means of a tree, i.e. a special type of graph, representing both the values of the ledger accounts and the relationships between them. Given their broad availability and rich information content, financial statements form a prime data source based on which company similarities or distances could be computed. In this paper, we present a graph distance metric that enables one to compute the similarity between the financial statements of two companies. We conduct a comprehensive experimental study using real-world financial data to demonstrate the usefulness of our proposed distance metric. The experimental results show promising results on a number of use cases. This method may be useful for investors looking for investment opportunities, government officials attempting to identify fraudulent companies, and accountants looking to benchmark a group of companies based on their financial statements.

This paper presents the computational challenge on differential geometry and topology that happened within the ICLR 2021 workshop "Geometric and Topological Representation Learning". The competition asked participants to provide creative contributions to the fields of computational geometry and topology through the open-source repositories Geomstats and Giotto-TDA. The challenge attracted 16 teams in its two month duration. This paper describes the design of the challenge and summarizes its main findings.

We propose a novel mixed-integer programming (MIP) formulation for generating precise sparse correspondences for highly non-rigid shapes. To this end, we introduce a projected Laplace-Beltrami operator (PLBO) which combines intrinsic and extrinsic geometric information to measure the deformation quality induced by predicted correspondences. We integrate the PLBO, together with an orientation-aware regulariser, into a novel MIP formulation that can be solved to global optimality for many practical problems. In contrast to previous methods, our approach is provably invariant to rigid transformations and global scaling, initialisation-free, has optimality guarantees, and scales to high resolution meshes with (empirically observed) linear time. We show state-of-the-art results for sparse non-rigid matching on several challenging 3D datasets, including data with inconsistent meshing, as well as applications in mesh-to-point-cloud matching.

A point of a metric space is called a k-hub if it is the endpoint of exactly k disjoint geodesics, and that the concatenation of any two of these paths is still a geodesic. We prove that in the Brownian sphere, there is no k-hub for kgeq 3.

Bessel functions are critical in scientific computing for applications such as machine learning, protein structure modeling, and robotics. However, currently, available routines lack precision or fail for certain input ranges, such as when the order v is large, and GPU-specific implementations are limited. We address the precision limitations of current numerical implementations while dramatically improving the runtime. We propose two novel algorithms for computing the logarithm of modified Bessel functions of the first and second kinds by computing intermediate values on a logarithmic scale. Our algorithms are robust and never have issues with underflows or overflows while having relative errors on the order of machine precision, even for inputs where existing libraries fail. In C++/CUDA, our algorithms have median and maximum speedups of 45x and 6150x for GPU and 17x and 3403x for CPU, respectively, over the ranges of inputs and third-party libraries tested. Compared to SciPy, the algorithms have median and maximum speedups of 77x and 300x for GPU and 35x and 98x for CPU, respectively, over the tested inputs. The ability to robustly compute a solution and the low relative errors allow us to fit von Mises-Fisher, vMF, distributions to high-dimensional neural network features. This is, e.g., relevant for uncertainty quantification in metric learning. We obtain image feature data by processing CIFAR10 training images with the convolutional layers of a pre-trained ResNet50. We successfully fit vMF distributions to 2048-, 8192-, and 32768-dimensional image feature data using our algorithms. Our approach provides fast and accurate results while existing implementations in SciPy and mpmath fail to fit successfully. Our approach is readily implementable on GPUs, and we provide a fast open-source implementation alongside this paper.

Assessing the fidelity and diversity of the generative model is a difficult but important issue for technological advancement. So, recent papers have introduced k-Nearest Neighbor (kNN) based precision-recall metrics to break down the statistical distance into fidelity and diversity. While they provide an intuitive method, we thoroughly analyze these metrics and identify oversimplified assumptions and undesirable properties of kNN that result in unreliable evaluation, such as susceptibility to outliers and insensitivity to distributional changes. Thus, we propose novel metrics, P-precision and P-recall (PP\&PR), based on a probabilistic approach that address the problems. Through extensive investigations on toy experiments and state-of-the-art generative models, we show that our PP\&PR provide more reliable estimates for comparing fidelity and diversity than the existing metrics. The codes are available at https://github.com/kdst-team/Probablistic_precision_recall.

Persistent homology (PH) provides topological descriptors for geometric data, such as weighted graphs, which are interpretable, stable to perturbations, and invariant under, e.g., relabeling. Most applications of PH focus on the one-parameter case -- where the descriptors summarize the changes in topology of data as it is filtered by a single quantity of interest -- and there is now a wide array of methods enabling the use of one-parameter PH descriptors in data science, which rely on the stable vectorization of these descriptors as elements of a Hilbert space. Although the multiparameter PH (MPH) of data that is filtered by several quantities of interest encodes much richer information than its one-parameter counterpart, the scarceness of stability results for MPH descriptors has so far limited the available options for the stable vectorization of MPH. In this paper, we aim to bring together the best of both worlds by showing how the interpretation of signed barcodes -- a recent family of MPH descriptors -- as signed measures leads to natural extensions of vectorization strategies from one parameter to multiple parameters. The resulting feature vectors are easy to define and to compute, and provably stable. While, as a proof of concept, we focus on simple choices of signed barcodes and vectorizations, we already see notable performance improvements when comparing our feature vectors to state-of-the-art topology-based methods on various types of data.

Micro Aerial Vehicles (MAVs) that operate in unstructured, unexplored environments require fast and flexible local planning, which can replan when new parts of the map are explored. Trajectory optimization methods fulfill these needs, but require obstacle distance information, which can be given by Euclidean Signed Distance Fields (ESDFs). We propose a method to incrementally build ESDFs from Truncated Signed Distance Fields (TSDFs), a common implicit surface representation used in computer graphics and vision. TSDFs are fast to build and smooth out sensor noise over many observations, and are designed to produce surface meshes. Meshes allow human operators to get a better assessment of the robot's environment, and set high-level mission goals. We show that we can build TSDFs faster than Octomaps, and that it is more accurate to build ESDFs out of TSDFs than occupancy maps. Our complete system, called voxblox, will be available as open source and runs in real-time on a single CPU core. We validate our approach on-board an MAV, by using our system with a trajectory optimization local planner, entirely on-board and in real-time.

Quantum algorithms for optimization problems are of general interest. Despite recent progress in classical lower bounds for nonconvex optimization under different settings and quantum lower bounds for convex optimization, quantum lower bounds for nonconvex optimization are still widely open. In this paper, we conduct a systematic study of quantum query lower bounds on finding epsilon-approximate stationary points of nonconvex functions, and we consider the following two important settings: 1) having access to p-th order derivatives; or 2) having access to stochastic gradients. The classical query lower bounds is Omegabig(epsilon^{-1+p{p}}big) regarding the first setting, and Omega(epsilon^{-4}) regarding the second setting (or Omega(epsilon^{-3}) if the stochastic gradient function is mean-squared smooth). In this paper, we extend all these classical lower bounds to the quantum setting. They match the classical algorithmic results respectively, demonstrating that there is no quantum speedup for finding epsilon-stationary points of nonconvex functions with p-th order derivative inputs or stochastic gradient inputs, whether with or without the mean-squared smoothness assumption. Technically, our quantum lower bounds are obtained by showing that the sequential nature of classical hard instances in all these settings also applies to quantum queries, preventing any quantum speedup other than revealing information of the stationary points sequentially.

Neural representations of 3D data have been widely adopted across various applications, particularly in recent work leveraging coordinate-based networks to model scalar or vector fields. However, these approaches face inherent challenges, such as handling thin structures and non-watertight geometries, which limit their flexibility and accuracy. In contrast, we propose a novel geometric data representation that models geometry as distributions-a powerful representation that makes no assumptions about surface genus, connectivity, or boundary conditions. Our approach uses diffusion models with a novel network architecture to learn surface point distributions, capturing fine-grained geometric details. We evaluate our representation qualitatively and quantitatively across various object types, demonstrating its effectiveness in achieving high geometric fidelity. Additionally, we explore applications using our representation, such as textured mesh representation, neural surface compression, dynamic object modeling, and rendering, highlighting its potential to advance 3D geometric learning.

Instance embeddings are an efficient and versatile image representation that facilitates applications like recognition, verification, retrieval, and clustering. Many metric learning methods represent the input as a single point in the embedding space. Often the distance between points is used as a proxy for match confidence. However, this can fail to represent uncertainty arising when the input is ambiguous, e.g., due to occlusion or blurriness. This work addresses this issue and explicitly models the uncertainty by hedging the location of each input in the embedding space. We introduce the hedged instance embedding (HIB) in which embeddings are modeled as random variables and the model is trained under the variational information bottleneck principle. Empirical results on our new N-digit MNIST dataset show that our method leads to the desired behavior of hedging its bets across the embedding space upon encountering ambiguous inputs. This results in improved performance for image matching and classification tasks, more structure in the learned embedding space, and an ability to compute a per-exemplar uncertainty measure that is correlated with downstream performance.

When dealing with electro or magnetoencephalography records, many supervised prediction tasks are solved by working with covariance matrices to summarize the signals. Learning with these matrices requires using Riemanian geometry to account for their structure. In this paper, we propose a new method to deal with distributions of covariance matrices and demonstrate its computational efficiency on M/EEG multivariate time series. More specifically, we define a Sliced-Wasserstein distance between measures of symmetric positive definite matrices that comes with strong theoretical guarantees. Then, we take advantage of its properties and kernel methods to apply this distance to brain-age prediction from MEG data and compare it to state-of-the-art algorithms based on Riemannian geometry. Finally, we show that it is an efficient surrogate to the Wasserstein distance in domain adaptation for Brain Computer Interface applications.

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in Euclidean space, such as biomolecules, materials, and other physical systems. In this work, we propose a geometric version of the WL test (GWL) for discriminating geometric graphs while respecting the underlying physical symmetries: permutations, rotation, reflection, and translation. We use GWL to characterise the expressive power of geometric GNNs that are invariant or equivariant to physical symmetries in terms of distinguishing geometric graphs. GWL unpacks how key design choices influence geometric GNN expressivity: (1) Invariant layers have limited expressivity as they cannot distinguish one-hop identical geometric graphs; (2) Equivariant layers distinguish a larger class of graphs by propagating geometric information beyond local neighbourhoods; (3) Higher order tensors and scalarisation enable maximally powerful geometric GNNs; and (4) GWL's discrimination-based perspective is equivalent to universal approximation. Synthetic experiments supplementing our results are available at https://github.com/chaitjo/geometric-gnn-dojo

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

We present RangeUDF, a new implicit representation based framework to recover the geometry and semantics of continuous 3D scene surfaces from point clouds. Unlike occupancy fields or signed distance fields which can only model closed 3D surfaces, our approach is not restricted to any type of topology. Being different from the existing unsigned distance fields, our framework does not suffer from any surface ambiguity. In addition, our RangeUDF can jointly estimate precise semantics for continuous surfaces. The key to our approach is a range-aware unsigned distance function together with a surface-oriented semantic segmentation module. Extensive experiments show that RangeUDF clearly surpasses state-of-the-art approaches for surface reconstruction on four point cloud datasets. Moreover, RangeUDF demonstrates superior generalization capability across multiple unseen datasets, which is nearly impossible for all existing approaches.

Real-valued functions on geometric data -- such as node attributes on a graph -- can be optimized using descriptors from persistent homology, allowing the user to incorporate topological terms in the loss function. When optimizing a single real-valued function (the one-parameter setting), there is a canonical choice of descriptor for persistent homology: the barcode. The operation mapping a real-valued function to its barcode is differentiable almost everywhere, and the convergence of gradient descent for losses using barcodes is relatively well understood. When optimizing a vector-valued function (the multiparameter setting), there is no unique choice of descriptor for multiparameter persistent homology, and many distinct descriptors have been proposed. This calls for the development of a general framework for differentiability and optimization that applies to a wide range of multiparameter homological descriptors. In this article, we develop such a framework and show that it encompasses well-known descriptors of different flavors, such as signed barcodes and the multiparameter persistence landscape. We complement the theory with numerical experiments supporting the idea that optimizing multiparameter homological descriptors can lead to improved performances compared to optimizing one-parameter descriptors, even when using the simplest and most efficiently computable multiparameter descriptors.

In the domain of Biometrics, recognition systems based on iris, fingerprint or palm print scans etc. are often considered more dependable due to extremely low variance in the properties of these entities with respect to time. However, over the last decade data processing capability of computers has increased manifold, which has made real-time video content analysis possible. This shows that the need of the hour is a robust and highly automated Face Detection and Recognition algorithm with credible accuracy rate. The proposed Face Detection and Recognition system using Discrete Wavelet Transform (DWT) accepts face frames as input from a database containing images from low cost devices such as VGA cameras, webcams or even CCTV's, where image quality is inferior. Face region is then detected using properties of L*a*b* color space and only Frontal Face is extracted such that all additional background is eliminated. Further, this extracted image is converted to grayscale and its dimensions are resized to 128 x 128 pixels. DWT is then applied to entire image to obtain the coefficients. Recognition is carried out by comparison of the DWT coefficients belonging to the test image with those of the registered reference image. On comparison, Euclidean distance classifier is deployed to validate the test image from the database. Accuracy for various levels of DWT Decomposition is obtained and hence, compared.

A vector database is used to store high-dimensional data that cannot be characterized by traditional DBMS. Although there are not many articles describing existing or introducing new vector database architectures, the approximate nearest neighbor search problem behind vector databases has been studied for a long time, and considerable related algorithmic articles can be found in the literature. This article attempts to comprehensively review relevant algorithms to provide a general understanding of this booming research area. The basis of our framework categorises these studies by the approach of solving ANNS problem, respectively hash-based, tree-based, graph-based and quantization-based approaches. Then we present an overview of existing challenges for vector databases. Lastly, we sketch how vector databases can be combined with large language models and provide new possibilities.

We focus on the problem of species distribution modeling using global-scale presence-only data. Most previous studies have mapped the range of a given species using geographical and environmental features alone. To capture a stronger implicit relationship between species, we encode the taxonomic hierarchy of species using a large language model. This enables range mapping for any taxonomic rank and unseen species without additional supervision. Further, we propose a novel proximity-aware evaluation metric that enables evaluating species distribution models using any pixel-level representation of ground-truth species range map. The proposed metric penalizes the predictions of a model based on its proximity to the ground truth. We describe the effectiveness of our model by systematically evaluating on the task of species range prediction, zero-shot prediction and geo-feature regression against the state-of-the-art. Results show our model outperforms the strong baselines when trained with a variety of multi-label learning losses.

Learning implicit representations has been a widely used solution for surface reconstruction from 3D point clouds. The latest methods infer a distance or occupancy field by overfitting a neural network on a single point cloud. However, these methods suffer from a slow inference due to the slow convergence of neural networks and the extensive calculation of distances to surface points, which limits them to small scale points. To resolve the scalability issue in surface reconstruction, we propose GridPull to improve the efficiency of learning implicit representations from large scale point clouds. Our novelty lies in the fast inference of a discrete distance field defined on grids without using any neural components. To remedy the lack of continuousness brought by neural networks, we introduce a loss function to encourage continuous distances and consistent gradients in the field during pulling queries onto the surface in grids near to the surface. We use uniform grids for a fast grid search to localize sampled queries, and organize surface points in a tree structure to speed up the calculation of distances to the surface. We do not rely on learning priors or normal supervision during optimization, and achieve superiority over the latest methods in terms of complexity and accuracy. We evaluate our method on shape and scene benchmarks, and report numerical and visual comparisons with the latest methods to justify our effectiveness and superiority. The code is available at https://github.com/chenchao15/GridPull.

In this paper, we propose a dimensionless anomaly detection method for multivariate streams. Our method is independent of the unit of measurement for the different stream channels, therefore dimensionless. We first propose the variance norm, a generalisation of Mahalanobis distance to handle infinite-dimensional feature space and singular empirical covariance matrix rigorously. We then combine the variance norm with the path signature, an infinite collection of iterated integrals that provide global features of streams, to propose SigMahaKNN, a method for anomaly detection on (multivariate) streams. We show that SigMahaKNN is invariant to stream reparametrisation, stream concatenation and has a graded discrimination power depending on the truncation level of the path signature. We implement SigMahaKNN as an open-source software, and perform extensive numerical experiments, showing significantly improved anomaly detection on streams compared to isolation forest and local outlier factors in applications ranging from language analysis, hand-writing analysis, ship movement paths analysis and univariate time-series analysis.

Given a K-vertex simplex in a d-dimensional space, suppose we measure n points on the simplex with noise (hence, some of the observed points fall outside the simplex). Vertex hunting is the problem of estimating the K vertices of the simplex. A popular vertex hunting algorithm is successive projection algorithm (SPA). However, SPA is observed to perform unsatisfactorily under strong noise or outliers. We propose pseudo-point SPA (pp-SPA). It uses a projection step and a denoise step to generate pseudo-points and feed them into SPA for vertex hunting. We derive error bounds for pp-SPA, leveraging on extreme value theory of (possibly) high-dimensional random vectors. The results suggest that pp-SPA has faster rates and better numerical performances than SPA. Our analysis includes an improved non-asymptotic bound for the original SPA, which is of independent interest.

The capability to learn latent representations plays a key role in the effectiveness of recent machine learning methods. An active frontier in representation learning is understanding representations for combinatorial structures which may not admit well-behaved local neighborhoods or distance functions. For example, for polygons, slightly perturbing vertex locations might lead to significant changes in their combinatorial structure and may even lead to invalid polygons. In this paper, we investigate representations to capture the underlying combinatorial structures of polygons. Specifically, we study the open problem of Visibility Reconstruction: Given a visibility graph G, construct a polygon P whose visibility graph is G. We introduce VisDiff, a novel diffusion-based approach to reconstruct a polygon from its given visibility graph G. Our method first estimates the signed distance function (SDF) of P from G. Afterwards, it extracts ordered vertex locations that have the pairwise visibility relationship given by the edges of G. Our main insight is that going through the SDF significantly improves learning for reconstruction. In order to train VisDiff, we make two main contributions: (1) We design novel loss components for computing the visibility in a differentiable manner and (2) create a carefully curated dataset. We use this dataset to benchmark our method and achieve 21% improvement in F1-Score over standard methods. We also demonstrate effective generalization to out-of-distribution polygon types and show that learning a generative model allows us to sample the set of polygons with a given visibility graph. Finally, we extend our method to the related combinatorial problem of reconstruction from a triangulation. We achieve 95% classification accuracy of triangulation edges and a 4% improvement in Chamfer distance compared to current architectures.

We study the classic Text-to-Pattern Hamming Distances problem: given a pattern P of length m and a text T of length n, both over a polynomial-size alphabet, compute the Hamming distance between P and T[i, ., . , i+m-1] for every shift i, under the standard Word-RAM model with Theta(log n)-bit words. - We provide an O(nm) time Las Vegas randomized algorithm for this problem, beating the decades-old O(n m log m) running time [Abrahamson, SICOMP 1987]. We also obtain a deterministic algorithm, with a slightly higher O(nm(log mloglog m)^{1/4}) running time. Our randomized algorithm extends to the k-bounded setting, with running time Obig(n+nk{m}big), removing all the extra logarithmic factors from earlier algorithms [Gawrychowski and Uzna\'{n}ski, ICALP 2018; Chan, Golan, Kociumaka, Kopelowitz and Porat, STOC 2020]. - For the (1+epsilon)-approximate version of Text-to-Pattern Hamming Distances, we give an O(epsilon^{-0.93}n) time Monte Carlo randomized algorithm, beating the previous O(epsilon^{-1}n) running time [Kopelowitz and Porat, FOCS 2015; Kopelowitz and Porat, SOSA 2018]. Our approximation algorithm exploits a connection with 3SUM, and uses a combination of Fredman's trick, equality matrix product, and random sampling; in particular, we obtain new results on approximate counting versions of 3SUM and Exact Triangle, which may be of independent interest. Our exact algorithms use a novel combination of hashing, bit-packed FFT, and recursion; in particular, we obtain a faster algorithm for computing the sumset of two integer sets, in the regime when the universe size is close to quadratic in the number of elements. We also prove a fine-grained equivalence between the exact Text-to-Pattern Hamming Distances problem and a range-restricted, counting version of 3SUM.

Diffusion models have made significant contributions to computer vision, sparking a growing interest in the community recently regarding the application of them to graph generation. Existing discrete graph diffusion models exhibit heightened computational complexity and diminished training efficiency. A preferable and natural way is to directly diffuse the graph within the latent space. However, due to the non-Euclidean structure of graphs is not isotropic in the latent space, the existing latent diffusion models effectively make it difficult to capture and preserve the topological information of graphs. To address the above challenges, we propose a novel geometrically latent diffusion framework HypDiff. Specifically, we first establish a geometrically latent space with interpretability measures based on hyperbolic geometry, to define anisotropic latent diffusion processes for graphs. Then, we propose a geometrically latent diffusion process that is constrained by both radial and angular geometric properties, thereby ensuring the preservation of the original topological properties in the generative graphs. Extensive experimental results demonstrate the superior effectiveness of HypDiff for graph generation with various topologies.

We present SuperNormal, a fast, high-fidelity approach to multi-view 3D reconstruction using surface normal maps. With a few minutes, SuperNormal produces detailed surfaces on par with 3D scanners. We harness volume rendering to optimize a neural signed distance function (SDF) powered by multi-resolution hash encoding. To accelerate training, we propose directional finite difference and patch-based ray marching to approximate the SDF gradients numerically. While not compromising reconstruction quality, this strategy is nearly twice as efficient as analytical gradients and about three times faster than axis-aligned finite difference. Experiments on the benchmark dataset demonstrate the superiority of SuperNormal in efficiency and accuracy compared to existing multi-view photometric stereo methods. On our captured objects, SuperNormal produces more fine-grained geometry than recent neural 3D reconstruction methods.

Micro-Aerial Vehicles (MAVs) have the advantage of moving freely in 3D space. However, creating compact and sparse map representations that can be efficiently used for planning for such robots is still an open problem. In this paper, we take maps built from noisy sensor data and construct a sparse graph containing topological information that can be used for 3D planning. We use a Euclidean Signed Distance Field, extract a 3D Generalized Voronoi Diagram (GVD), and obtain a thin skeleton diagram representing the topological structure of the environment. We then convert this skeleton diagram into a sparse graph, which we show is resistant to noise and changes in resolution. We demonstrate global planning over this graph, and the orders of magnitude speed-up it offers over other common planning methods. We validate our planning algorithm in real maps built onboard an MAV, using RGB-D sensing.

Hyperbolic neural networks have shown great potential for modeling complex data. However, existing hyperbolic networks are not completely hyperbolic, as they encode features in a hyperbolic space yet formalize most of their operations in the tangent space (a Euclidean subspace) at the origin of the hyperbolic space. This hybrid method greatly limits the modeling ability of networks. In this paper, we propose a fully hyperbolic framework to build hyperbolic networks based on the Lorentz model by adapting the Lorentz transformations (including boost and rotation) to formalize essential operations of neural networks. Moreover, we also prove that linear transformation in tangent spaces used by existing hyperbolic networks is a relaxation of the Lorentz rotation and does not include the boost, implicitly limiting the capabilities of existing hyperbolic networks. The experimental results on four NLP tasks show that our method has better performance for building both shallow and deep networks. Our code will be released to facilitate follow-up research.

Dimensionality reduction methods are unsupervised approaches which learn low-dimensional spaces where some properties of the initial space, typically the notion of "neighborhood", are preserved. Such methods usually require propagation on large k-NN graphs or complicated optimization solvers. On the other hand, self-supervised learning approaches, typically used to learn representations from scratch, rely on simple and more scalable frameworks for learning. In this paper, we propose TLDR, a dimensionality reduction method for generic input spaces that is porting the recent self-supervised learning framework of Zbontar et al. (2021) to the specific task of dimensionality reduction, over arbitrary representations. We propose to use nearest neighbors to build pairs from a training set and a redundancy reduction loss to learn an encoder that produces representations invariant across such pairs. TLDR is a method that is simple, easy to train, and of broad applicability; it consists of an offline nearest neighbor computation step that can be highly approximated, and a straightforward learning process. Aiming for scalability, we focus on improving linear dimensionality reduction, and show consistent gains on image and document retrieval tasks, e.g. gaining +4% mAP over PCA on ROxford for GeM- AP, improving the performance of DINO on ImageNet or retaining it with a 10x compression.

Although polygon meshes have been a standard representation in geometry processing, their irregular and combinatorial nature hinders their suitability for learning-based applications. In this work, we introduce a novel learnable mesh representation through a set of local 3D sample Points and their associated Normals and Quadric error metrics (QEM) w.r.t. the underlying shape, which we denote PoNQ. A global mesh is directly derived from PoNQ by efficiently leveraging the knowledge of the local quadric errors. Besides marking the first use of QEM within a neural shape representation, our contribution guarantees both topological and geometrical properties by ensuring that a PoNQ mesh does not self-intersect and is always the boundary of a volume. Notably, our representation does not rely on a regular grid, is supervised directly by the target surface alone, and also handles open surfaces with boundaries and/or sharp features. We demonstrate the efficacy of PoNQ through a learning-based mesh prediction from SDF grids and show that our method surpasses recent state-of-the-art techniques in terms of both surface and edge-based metrics.

Likelihood-free inference methods typically make use of a distance between simulated and real data. A common example is the maximum mean discrepancy (MMD), which has previously been used for approximate Bayesian computation, minimum distance estimation, generalised Bayesian inference, and within the nonparametric learning framework. The MMD is commonly estimated at a root-m rate, where m is the number of simulated samples. This can lead to significant computational challenges since a large m is required to obtain an accurate estimate, which is crucial for parameter estimation. In this paper, we propose a novel estimator for the MMD with significantly improved sample complexity. The estimator is particularly well suited for computationally expensive smooth simulators with low- to mid-dimensional inputs. This claim is supported through both theoretical results and an extensive simulation study on benchmark simulators.

Recently, the retrieval models based on dense representations have been gradually applied in the first stage of the document retrieval tasks, showing better performance than traditional sparse vector space models. To obtain high efficiency, the basic structure of these models is Bi-encoder in most cases. However, this simple structure may cause serious information loss during the encoding of documents since the queries are agnostic. To address this problem, we design a method to mimic the queries on each of the documents by an iterative clustering process and represent the documents by multiple pseudo queries (i.e., the cluster centroids). To boost the retrieval process using approximate nearest neighbor search library, we also optimize the matching function with a two-step score calculation procedure. Experimental results on several popular ranking and QA datasets show that our model can achieve state-of-the-art results.

Non-convex optimization plays a key role in a growing number of machine learning applications. This motivates the identification of specialized structure that enables sharper theoretical analysis. One such identified structure is quasar-convexity, a non-convex generalization of convexity that subsumes convex functions. Existing algorithms for minimizing quasar-convex functions in the stochastic setting have either high complexity or slow convergence, which prompts us to derive a new class of stochastic methods for optimizing smooth quasar-convex functions. We demonstrate that our algorithms have fast convergence and outperform existing algorithms on several examples, including the classical problem of learning linear dynamical systems. We also present a unified analysis of our newly proposed algorithms and a previously studied deterministic algorithm.

We present an algorithm for searching image collections using free-hand sketches that describe the appearance and relative positions of multiple objects. Sketch based image retrieval (SBIR) methods predominantly match queries containing a single, dominant object invariant to its position within an image. Our work exploits drawings as a concise and intuitive representation for specifying entire scene compositions. We train a convolutional neural network (CNN) to encode masked visual features from sketched objects, pooling these into a spatial descriptor encoding the spatial relationships and appearances of objects in the composition. Training the CNN backbone as a Siamese network under triplet loss yields a metric search embedding for measuring compositional similarity which may be efficiently leveraged for visual search by applying product quantization.

We develop tools for explicitly constructing categories enriched over generating data and that compose via ordinary scalar and matrix arithmetic arithmetic operations. We characterize meaningful size maps, weightings, and magnitude that reveal features analogous to outliers that these same notions have previously been shown to reveal in the context of metric spaces. Throughout, we provide examples of such "outlier detection" relevant to the analysis of computer programs, neural networks, cyber-physical systems, and networks of communications channels.

In this note we establish a 1-to-1 correspondence between the class of generalized quadrangles with ovoids and the class of balanced incomplete block designs that posses a non-triangular local resolution system and have the appropriate parameters. We present a non-triangular local resolution system for a difference family BIBD construction of Sprott.

Perception is often viewed as a process that transforms physical variables, external to an observer, into internal psychological variables. Such a process can be modeled by a function coined perceptual scale. The perceptual scale can be deduced from psychophysical measurements that consist in comparing the relative differences between stimuli (i.e. difference scaling experiments). However, this approach is often overlooked by the modeling and experimentation communities. Here, we demonstrate the value of measuring the perceptual scale of classical (spatial frequency, orientation) and less classical physical variables (interpolation between textures) by embedding it in recent probabilistic modeling of perception. First, we show that the assumption that an observer has an internal representation of univariate parameters such as spatial frequency or orientation while stimuli are high-dimensional does not lead to contradictory predictions when following the theoretical framework. Second, we show that the measured perceptual scale corresponds to the transduction function hypothesized in this framework. In particular, we demonstrate that it is related to the Fisher information of the generative model that underlies perception and we test the predictions given by the generative model of different stimuli in a set a of difference scaling experiments. Our main conclusion is that the perceptual scale is mostly driven by the stimulus power spectrum. Finally, we propose that this measure of perceptual scale is a way to push further the notion of perceptual distances by estimating the perceptual geometry of images i.e. the path between images instead of simply the distance between those.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement, allowing diffusion to compete with other methods. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds. In particular, we model QCD densities on SU(n) lattices and contrastively learned embeddings on high dimensional hyperspheres.

Devising indicative evaluation metrics for the image generation task remains an open problem. The most widely used metric for measuring the similarity between real and generated images has been the Fr\'echet Inception Distance (FID) score. Because it does not differentiate the fidelity and diversity aspects of the generated images, recent papers have introduced variants of precision and recall metrics to diagnose those properties separately. In this paper, we show that even the latest version of the precision and recall metrics are not reliable yet. For example, they fail to detect the match between two identical distributions, they are not robust against outliers, and the evaluation hyperparameters are selected arbitrarily. We propose density and coverage metrics that solve the above issues. We analytically and experimentally show that density and coverage provide more interpretable and reliable signals for practitioners than the existing metrics. Code: https://github.com/clovaai/generative-evaluation-prdc.

In the field of monocular 3D detection, it is common practice to utilize scene geometric clues to enhance the detector's performance. However, many existing works adopt these clues explicitly such as estimating a depth map and back-projecting it into 3D space. This explicit methodology induces sparsity in 3D representations due to the increased dimensionality from 2D to 3D, and leads to substantial information loss, especially for distant and occluded objects. To alleviate this issue, we propose MonoNeRD, a novel detection framework that can infer dense 3D geometry and occupancy. Specifically, we model scenes with Signed Distance Functions (SDF), facilitating the production of dense 3D representations. We treat these representations as Neural Radiance Fields (NeRF) and then employ volume rendering to recover RGB images and depth maps. To the best of our knowledge, this work is the first to introduce volume rendering for M3D, and demonstrates the potential of implicit reconstruction for image-based 3D perception. Extensive experiments conducted on the KITTI-3D benchmark and Waymo Open Dataset demonstrate the effectiveness of MonoNeRD. Codes are available at https://github.com/cskkxjk/MonoNeRD.

Our world is full of asymmetries. Gravity and wind can make reaching a place easier than coming back. Social artifacts such as genealogy charts and citation graphs are inherently directed. In reinforcement learning and control, optimal goal-reaching strategies are rarely reversible (symmetrical). Distance functions supported on these asymmetrical structures are called quasimetrics. Despite their common appearance, little research has been done on the learning of quasimetrics. Our theoretical analysis reveals that a common class of learning algorithms, including unconstrained multilayer perceptrons (MLPs), provably fails to learn a quasimetric consistent with training data. In contrast, our proposed Poisson Quasimetric Embedding (PQE) is the first quasimetric learning formulation that both is learnable with gradient-based optimization and enjoys strong performance guarantees. Experiments on random graphs, social graphs, and offline Q-learning demonstrate its effectiveness over many common baselines.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

Geolocating images of a ground-level scene entails estimating the location on Earth where the picture was taken, in absence of GPS or other location metadata. Typically, methods are evaluated by measuring the Great Circle Distance (GCD) between a predicted location and ground truth. However, this measurement is limited because it only evaluates a single point, not estimates of regions or score heatmaps. This is especially important in applications to rural, wilderness and under-sampled areas, where finding the exact location may not be possible, and when used in aggregate systems that progressively narrow down locations. In this paper, we introduce a novel metric, Recall vs Area (RvA), which measures the accuracy of estimated distributions of locations. RvA treats image geolocation results similarly to document retrieval, measuring recall as a function of area: For a ranked list of (possibly non-contiguous) predicted regions, we measure the accumulated area required for the region to contain the ground truth coordinate. This produces a curve similar to a precision-recall curve, where "precision" is replaced by square kilometers area, allowing evaluation of performance for different downstream search area budgets. Following directly from this view of the problem, we then examine a simple ensembling approach to global-scale image geolocation, which incorporates information from multiple sources to help address domain shift, and can readily incorporate multiple models, attribute predictors, and data sources. We study its effectiveness by combining the geolocation models GeoEstimation and the current SOTA GeoCLIP, with attribute predictors based on ORNL LandScan and ESA-CCI Land Cover. We find significant improvements in image geolocation for areas that are under-represented in the training set, particularly non-urban areas, on both Im2GPS3k and Street View images.

We introduce a new family of particle evolution samplers suitable for constrained domains and non-Euclidean geometries. Stein Variational Mirror Descent and Mirrored Stein Variational Gradient Descent minimize the Kullback-Leibler (KL) divergence to constrained target distributions by evolving particles in a dual space defined by a mirror map. Stein Variational Natural Gradient exploits non-Euclidean geometry to more efficiently minimize the KL divergence to unconstrained targets. We derive these samplers from a new class of mirrored Stein operators and adaptive kernels developed in this work. We demonstrate that these new samplers yield accurate approximations to distributions on the simplex, deliver valid confidence intervals in post-selection inference, and converge more rapidly than prior methods in large-scale unconstrained posterior inference. Finally, we establish the convergence of our new procedures under verifiable conditions on the target distribution.

We study the problem of visualizing large-scale and high-dimensional data in a low-dimensional (typically 2D or 3D) space. Much success has been reported recently by techniques that first compute a similarity structure of the data points and then project them into a low-dimensional space with the structure preserved. These two steps suffer from considerable computational costs, preventing the state-of-the-art methods such as the t-SNE from scaling to large-scale and high-dimensional data (e.g., millions of data points and hundreds of dimensions). We propose the LargeVis, a technique that first constructs an accurately approximated K-nearest neighbor graph from the data and then layouts the graph in the low-dimensional space. Comparing to t-SNE, LargeVis significantly reduces the computational cost of the graph construction step and employs a principled probabilistic model for the visualization step, the objective of which can be effectively optimized through asynchronous stochastic gradient descent with a linear time complexity. The whole procedure thus easily scales to millions of high-dimensional data points. Experimental results on real-world data sets demonstrate that the LargeVis outperforms the state-of-the-art methods in both efficiency and effectiveness. The hyper-parameters of LargeVis are also much more stable over different data sets.

Gaussian processes (GPs) are popular nonparametric statistical models for learning unknown functions and quantifying the spatiotemporal uncertainty in data. Recent works have extended GPs to model scalar and vector quantities distributed over non-Euclidean domains, including smooth manifolds appearing in numerous fields such as computer vision, dynamical systems, and neuroscience. However, these approaches assume that the manifold underlying the data is known, limiting their practical utility. We introduce RVGP, a generalisation of GPs for learning vector signals over latent Riemannian manifolds. Our method uses positional encoding with eigenfunctions of the connection Laplacian, associated with the tangent bundle, readily derived from common graph-based approximation of data. We demonstrate that RVGP possesses global regularity over the manifold, which allows it to super-resolve and inpaint vector fields while preserving singularities. Furthermore, we use RVGP to reconstruct high-density neural dynamics derived from low-density EEG recordings in healthy individuals and Alzheimer's patients. We show that vector field singularities are important disease markers and that their reconstruction leads to a comparable classification accuracy of disease states to high-density recordings. Thus, our method overcomes a significant practical limitation in experimental and clinical applications.

Unsupervised hashing methods typically aim to preserve the similarity between data points in a feature space by mapping them to binary hash codes. However, these methods often overlook the fact that the similarity between data points in the continuous feature space may not be preserved in the discrete hash code space, due to the limited similarity range of hash codes. The similarity range is bounded by the code length and can lead to a problem known as similarity collapse. That is, the positive and negative pairs of data points become less distinguishable from each other in the hash space. To alleviate this problem, in this paper a novel Similarity Distribution Calibration (SDC) method is introduced. SDC aligns the hash code similarity distribution towards a calibration distribution (e.g., beta distribution) with sufficient spread across the entire similarity range, thus alleviating the similarity collapse problem. Extensive experiments show that our SDC outperforms significantly the state-of-the-art alternatives on coarse category-level and instance-level image retrieval. Code is available at https://github.com/kamwoh/sdc.

Automatically extracting the geometric content from the hundreds of thousands of diagrams drawn in historical manuscripts would enable historians to study the diffusion of astronomical knowledge on a global scale. However, state-of-the-art vectorization methods, often designed to tackle modern data, are not adapted to the complexity and diversity of historical astronomical diagrams. Our contribution is thus twofold. First, we introduce a unique dataset of 303 astronomical diagrams from diverse traditions, ranging from the XIIth to the XVIIIth century, annotated with more than 3000 line segments, circles and arcs. Second, we develop a model that builds on DINO-DETR to enable the prediction of multiple geometric primitives. We show that it can be trained solely on synthetic data and accurately predict primitives on our challenging dataset. Our approach widely improves over the LETR baseline, which is restricted to lines, by introducing a meaningful parametrization for multiple primitives, jointly training for detection and parameter refinement, using deformable attention and training on rich synthetic data. Our dataset and code are available on our webpage.

The Sliced-Wasserstein distance (SW) is a computationally efficient and theoretically grounded alternative to the Wasserstein distance. Yet, the literature on its statistical properties -- or, more accurately, its generalization properties -- with respect to the distribution of slices, beyond the uniform measure, is scarce. To bring new contributions to this line of research, we leverage the PAC-Bayesian theory and a central observation that SW may be interpreted as an average risk, the quantity PAC-Bayesian bounds have been designed to characterize. We provide three types of results: i) PAC-Bayesian generalization bounds that hold on what we refer as adaptive Sliced-Wasserstein distances, i.e. SW defined with respect to arbitrary distributions of slices (among which data-dependent distributions), ii) a principled procedure to learn the distribution of slices that yields maximally discriminative SW, by optimizing our theoretical bounds, and iii) empirical illustrations of our theoretical findings.

Empirically validating new 3D-printing related algorithms and implementations requires testing data representative of inputs encountered in the wild. An ideal benchmarking dataset should not only draw from the same distribution of shapes people print in terms of class (e.g., toys, mechanisms, jewelry), representation type (e.g., triangle soup meshes) and complexity (e.g., number of facets), but should also capture problems and artifacts endemic to 3D printing models (e.g., self-intersections, non-manifoldness). We observe that the contextual and geometric characteristics of 3D printing models differ significantly from those used for computer graphics applications, not to mention standard models (e.g., Stanford bunny, Armadillo, Fertility). We present a new dataset of 10,000 models collected from an online 3D printing model-sharing database. Via analysis of both geometric (e.g., triangle aspect ratios, manifoldness) and contextual (e.g., licenses, tags, classes) characteristics, we demonstrate that this dataset represents a more concise summary of real-world models used for 3D printing compared to existing datasets. To facilitate future research endeavors, we also present an online query interface to select subsets of the dataset according to project-specific characteristics. The complete dataset and per-model statistical data are freely available to the public.

We propose Riemannian Flow Matching (RFM), a simple yet powerful framework for training continuous normalizing flows on manifolds. Existing methods for generative modeling on manifolds either require expensive simulation, are inherently unable to scale to high dimensions, or use approximations for limiting quantities that result in biased training objectives. Riemannian Flow Matching bypasses these limitations and offers several advantages over previous approaches: it is simulation-free on simple geometries, does not require divergence computation, and computes its target vector field in closed-form. The key ingredient behind RFM is the construction of a relatively simple premetric for defining target vector fields, which encompasses the existing Euclidean case. To extend to general geometries, we rely on the use of spectral decompositions to efficiently compute premetrics on the fly. Our method achieves state-of-the-art performance on many real-world non-Euclidean datasets, and we demonstrate tractable training on general geometries, including triangular meshes with highly non-trivial curvature and boundaries.

This paper revisits datasets and evaluation criteria for Symbolic Regression, a task of expressing given data using mathematical equations, specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling range of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. As an evaluation metric, we also propose to use normalized edit distances between a predicted equation and the ground-truth equation trees. While existing metrics are either binary or errors between the target values and an SR model's predicted values for a given input, normalized edit distances evaluate a sort of similarity between the ground-truth and predicted equation trees. We have conducted experiments on our new SRSD datasets using five state-of-the-art SR methods in SRBench and a simple baseline based on a recent Transformer architecture. The results show that we provide a more realistic performance evaluation and open up a new machine learning-based approach for scientific discovery. Our datasets and code repository are publicly available.

Large-scale embedding-based retrieval (EBR) is the cornerstone of search-related industrial applications. Given a user query, the system of EBR aims to identify relevant information from a large corpus of documents that may be tens or hundreds of billions in size. The storage and computation turn out to be expensive and inefficient with massive documents and high concurrent queries, making it difficult to further scale up. To tackle the challenge, we propose a binary embedding-based retrieval (BEBR) engine equipped with a recurrent binarization algorithm that enables customized bits per dimension. Specifically, we compress the full-precision query and document embeddings, formulated as float vectors in general, into a composition of multiple binary vectors using a lightweight transformation model with residual multilayer perception (MLP) blocks. We can therefore tailor the number of bits for different applications to trade off accuracy loss and cost savings. Importantly, we enable task-agnostic efficient training of the binarization model using a new embedding-to-embedding strategy. We also exploit the compatible training of binary embeddings so that the BEBR engine can support indexing among multiple embedding versions within a unified system. To further realize efficient search, we propose Symmetric Distance Calculation (SDC) to achieve lower response time than Hamming codes. We successfully employed the introduced BEBR to Tencent products, including Sogou, Tencent Video, QQ World, etc. The binarization algorithm can be seamlessly generalized to various tasks with multiple modalities. Extensive experiments on offline benchmarks and online A/B tests demonstrate the efficiency and effectiveness of our method, significantly saving 30%~50% index costs with almost no loss of accuracy at the system level.

We present a generalization of the proximal operator defined through a convex combination of convex objectives, where the coefficients are updated in a minimax fashion. We prove that this new operator is Bregman firmly nonexpansive with respect to a Bregman divergence that combines Euclidean and information geometries.

Latest methods represent shapes with open surfaces using unsigned distance functions (UDFs). They train neural networks to learn UDFs and reconstruct surfaces with the gradients around the zero level set of the UDF. However, the differential networks struggle from learning the zero level set where the UDF is not differentiable, which leads to large errors on unsigned distances and gradients around the zero level set, resulting in highly fragmented and discontinuous surfaces. To resolve this problem, we propose to learn a more continuous zero level set in UDFs with level set projections. Our insight is to guide the learning of zero level set using the rest non-zero level sets via a projection procedure. Our idea is inspired from the observations that the non-zero level sets are much smoother and more continuous than the zero level set. We pull the non-zero level sets onto the zero level set with gradient constraints which align gradients over different level sets and correct unsigned distance errors on the zero level set, leading to a smoother and more continuous unsigned distance field. We conduct comprehensive experiments in surface reconstruction for point clouds, real scans or depth maps, and further explore the performance in unsupervised point cloud upsampling and unsupervised point normal estimation with the learned UDF, which demonstrate our non-trivial improvements over the state-of-the-art methods. Code is available at https://github.com/junshengzhou/LevelSetUDF .

We propose a method, named DualMesh-UDF, to extract a surface from unsigned distance functions (UDFs), encoded by neural networks, or neural UDFs. Neural UDFs are becoming increasingly popular for surface representation because of their versatility in presenting surfaces with arbitrary topologies, as opposed to the signed distance function that is limited to representing a closed surface. However, the applications of neural UDFs are hindered by the notorious difficulty in extracting the target surfaces they represent. Recent methods for surface extraction from a neural UDF suffer from significant geometric errors or topological artifacts due to two main difficulties: (1) A UDF does not exhibit sign changes; and (2) A neural UDF typically has substantial approximation errors. DualMesh-UDF addresses these two difficulties. Specifically, given a neural UDF encoding a target surface S to be recovered, we first estimate the tangent planes of S at a set of sample points close to S. Next, we organize these sample points into local clusters, and for each local cluster, solve a linear least squares problem to determine a final surface point. These surface points are then connected to create the output mesh surface, which approximates the target surface. The robust estimation of the tangent planes of the target surface and the subsequent minimization problem constitute our core strategy, which contributes to the favorable performance of DualMesh-UDF over other competing methods. To efficiently implement this strategy, we employ an adaptive Octree. Within this framework, we estimate the location of a surface point in each of the octree cells identified as containing part of the target surface. Extensive experiments show that our method outperforms existing methods in terms of surface reconstruction quality while maintaining comparable computational efficiency.

We extend PAC-Bayesian theory to generative models and develop generalization bounds for models based on the Wasserstein distance and the total variation distance. Our first result on the Wasserstein distance assumes the instance space is bounded, while our second result takes advantage of dimensionality reduction. Our results naturally apply to Wasserstein GANs and Energy-Based GANs, and our bounds provide new training objectives for these two. Although our work is mainly theoretical, we perform numerical experiments showing non-vacuous generalization bounds for Wasserstein GANs on synthetic datasets.

Geometric methods for solving open-world off-road navigation tasks, by learning occupancy and metric maps, provide good generalization but can be brittle in outdoor environments that violate their assumptions (e.g., tall grass). Learning-based methods can directly learn collision-free behavior from raw observations, but are difficult to integrate with standard geometry-based pipelines. This creates an unfortunate conflict -- either use learning and lose out on well-understood geometric navigational components, or do not use it, in favor of extensively hand-tuned geometry-based cost maps. In this work, we reject this dichotomy by designing the learning and non-learning-based components in a way such that they can be effectively combined in a self-supervised manner. Both components contribute to a planning criterion: the learned component contributes predicted traversability as rewards, while the geometric component contributes obstacle cost information. We instantiate and comparatively evaluate our system in both in-distribution and out-of-distribution environments, showing that this approach inherits complementary gains from the learned and geometric components and significantly outperforms either of them. Videos of our results are hosted at https://sites.google.com/view/hybrid-imitative-planning

Curvilinear object segmentation is critical for many applications. However, manually annotating curvilinear objects is very time-consuming and error-prone, yielding insufficiently available annotated datasets for existing supervised methods and domain adaptation methods. This paper proposes a self-supervised curvilinear object segmentation method that learns robust and distinctive features from fractals and unlabeled images (FreeCOS). The key contributions include a novel Fractal-FDA synthesis (FFS) module and a geometric information alignment (GIA) approach. FFS generates curvilinear structures based on the parametric Fractal L-system and integrates the generated structures into unlabeled images to obtain synthetic training images via Fourier Domain Adaptation. GIA reduces the intensity differences between the synthetic and unlabeled images by comparing the intensity order of a given pixel to the values of its nearby neighbors. Such image alignment can explicitly remove the dependency on absolute intensity values and enhance the inherent geometric characteristics which are common in both synthetic and real images. In addition, GIA aligns features of synthetic and real images via the prediction space adaptation loss (PSAL) and the curvilinear mask contrastive loss (CMCL). Extensive experimental results on four public datasets, i.e., XCAD, DRIVE, STARE and CrackTree demonstrate that our method outperforms the state-of-the-art unsupervised methods, self-supervised methods and traditional methods by a large margin. The source code of this work is available at https://github.com/TY-Shi/FreeCOS.

Model attribution is a critical component of deep neural networks (DNNs) for its interpretability to complex models. Recent studies bring up attention to the security of attribution methods as they are vulnerable to attribution attacks that generate similar images with dramatically different attributions. Existing works have been investigating empirically improving the robustness of DNNs against those attacks; however, none of them explicitly quantifies the actual deviations of attributions. In this work, for the first time, a constrained optimization problem is formulated to derive an upper bound that measures the largest dissimilarity of attributions after the samples are perturbed by any noises within a certain region while the classification results remain the same. Based on the formulation, different practical approaches are introduced to bound the attributions above using Euclidean distance and cosine similarity under both ell_2 and ell_infty-norm perturbations constraints. The bounds developed by our theoretical study are validated on various datasets and two different types of attacks (PGD attack and IFIA attribution attack). Over 10 million attacks in the experiments indicate that the proposed upper bounds effectively quantify the robustness of models based on the worst-case attribution dissimilarities.

In Reinforcement Learning (RL), Laplacian Representation (LapRep) is a task-agnostic state representation that encodes the geometry of the environment. A desirable property of LapRep stated in prior works is that the Euclidean distance in the LapRep space roughly reflects the reachability between states, which motivates the usage of this distance for reward shaping. However, we find that LapRep does not necessarily have this property in general: two states having small distance under LapRep can actually be far away in the environment. Such mismatch would impede the learning process in reward shaping. To fix this issue, we introduce a Reachability-Aware Laplacian Representation (RA-LapRep), by properly scaling each dimension of LapRep. Despite the simplicity, we demonstrate that RA-LapRep can better capture the inter-state reachability as compared to LapRep, through both theoretical explanations and experimental results. Additionally, we show that this improvement yields a significant boost in reward shaping performance and also benefits bottleneck state discovery.

k-Clustering in R^d (e.g., k-median and k-means) is a fundamental machine learning problem. While near-linear time approximation algorithms were known in the classical setting for a dataset with cardinality n, it remains open to find sublinear-time quantum algorithms. We give quantum algorithms that find coresets for k-clustering in R^d with O(nkd^{3/2}) query complexity. Our coreset reduces the input size from n to poly(kepsilon^{-1}d), so that existing alpha-approximation algorithms for clustering can run on top of it and yield (1 + epsilon)alpha-approximation. This eventually yields a quadratic speedup for various k-clustering approximation algorithms. We complement our algorithm with a nearly matching lower bound, that any quantum algorithm must make Omega(nk) queries in order to achieve even O(1)-approximation for k-clustering.

In this paper, we present a method for unconstrained end-to-end head pose estimation. We address the problem of ambiguous rotation labels by introducing the rotation matrix formalism for our ground truth data and propose a continuous 6D rotation matrix representation for efficient and robust direct regression. This way, our method can learn the full rotation appearance which is contrary to previous approaches that restrict the pose prediction to a narrow-angle for satisfactory results. In addition, we propose a geodesic distance-based loss to penalize our network with respect to the SO(3) manifold geometry. Experiments on the public AFLW2000 and BIWI datasets demonstrate that our proposed method significantly outperforms other state-of-the-art methods by up to 20\%. We open-source our training and testing code along with our pre-trained models: https://github.com/thohemp/6DRepNet.

We introduce a highly performant 3D object detector for point clouds using the DETR framework. The prior attempts all end up with suboptimal results because they fail to learn accurate inductive biases from the limited scale of training data. In particular, the queries often attend to points that are far away from the target objects, violating the locality principle in object detection. To address the limitation, we introduce a novel 3D Vertex Relative Position Encoding (3DV-RPE) method which computes position encoding for each point based on its relative position to the 3D boxes predicted by the queries in each decoder layer, thus providing clear information to guide the model to focus on points near the objects, in accordance with the principle of locality. In addition, we systematically improve the pipeline from various aspects such as data normalization based on our understanding of the task. We show exceptional results on the challenging ScanNetV2 benchmark, achieving significant improvements over the previous 3DETR in AP_{25}/AP_{50} from 65.0\%/47.0\% to 77.8\%/66.0\%, respectively. In addition, our method sets a new record on ScanNetV2 and SUN RGB-D datasets.Code will be released at http://github.com/yichaoshen-MS/V-DETR.

This work introduces composed image retrieval to remote sensing. It allows to query a large image archive by image examples alternated by a textual description, enriching the descriptive power over unimodal queries, either visual or textual. Various attributes can be modified by the textual part, such as shape, color, or context. A novel method fusing image-to-image and text-to-image similarity is introduced. We demonstrate that a vision-language model possesses sufficient descriptive power and no further learning step or training data are necessary. We present a new evaluation benchmark focused on color, context, density, existence, quantity, and shape modifications. Our work not only sets the state-of-the-art for this task, but also serves as a foundational step in addressing a gap in the field of remote sensing image retrieval. Code at: https://github.com/billpsomas/rscir

Estimating the geographical range of a species from sparse observations is a challenging and important geospatial prediction problem. Given a set of locations where a species has been observed, the goal is to build a model to predict whether the species is present or absent at any location. This problem has a long history in ecology, but traditional methods struggle to take advantage of emerging large-scale crowdsourced datasets which can include tens of millions of records for hundreds of thousands of species. In this work, we use Spatial Implicit Neural Representations (SINRs) to jointly estimate the geographical range of 47k species simultaneously. We find that our approach scales gracefully, making increasingly better predictions as we increase the number of species and the amount of data per species when training. To make this problem accessible to machine learning researchers, we provide four new benchmarks that measure different aspects of species range estimation and spatial representation learning. Using these benchmarks, we demonstrate that noisy and biased crowdsourced data can be combined with implicit neural representations to approximate expert-developed range maps for many species.

Real-world visual data exhibit intrinsic hierarchical structures that can be represented effectively in hyperbolic spaces. Hyperbolic neural networks (HNNs) are a promising approach for learning feature representations in such spaces. However, current HNNs in computer vision rely on Euclidean backbones and only project features to the hyperbolic space in the task heads, limiting their ability to fully leverage the benefits of hyperbolic geometry. To address this, we present HCNN, a fully hyperbolic convolutional neural network (CNN) designed for computer vision tasks. Based on the Lorentz model, we generalize fundamental components of CNNs and propose novel formulations of the convolutional layer, batch normalization, and multinomial logistic regression. {Experiments on standard vision tasks demonstrate the promising performance of our HCNN framework in both hybrid and fully hyperbolic settings.} Overall, we believe our contributions provide a foundation for developing more powerful HNNs that can better represent complex structures found in image data. Our code is publicly available at https://github.com/kschwethelm/HyperbolicCV.

Large-scale vision foundation models such as Segment Anything (SAM) demonstrate impressive performance in zero-shot image segmentation at multiple levels of granularity. However, these zero-shot predictions are rarely 3D-consistent. As the camera viewpoint changes in a scene, so do the segmentation predictions, as well as the characterizations of "coarse" or "fine" granularity. In this work, we address the challenging task of lifting multi-granular and view-inconsistent image segmentations into a hierarchical and 3D-consistent representation. We learn a novel feature field within a Neural Radiance Field (NeRF) representing a 3D scene, whose segmentation structure can be revealed at different scales by simply using different thresholds on feature distance. Our key idea is to learn an ultrametric feature space, which unlike a Euclidean space, exhibits transitivity in distance-based grouping, naturally leading to a hierarchical clustering. Put together, our method takes view-inconsistent multi-granularity 2D segmentations as input and produces a hierarchy of 3D-consistent segmentations as output. We evaluate our method and several baselines on synthetic datasets with multi-view images and multi-granular segmentation, showcasing improved accuracy and viewpoint-consistency. We additionally provide qualitative examples of our model's 3D hierarchical segmentations in real world scenes. The code and dataset are available at https://github.com/hardyho/ultrametric_feature_fields

Although data diffusion embeddings are ubiquitous in unsupervised learning and have proven to be a viable technique for uncovering the underlying intrinsic geometry of data, diffusion embeddings are inherently limited due to their discrete nature. To this end, we propose neural FIM, a method for computing the Fisher information metric (FIM) from point cloud data - allowing for a continuous manifold model for the data. Neural FIM creates an extensible metric space from discrete point cloud data such that information from the metric can inform us of manifold characteristics such as volume and geodesics. We demonstrate Neural FIM's utility in selecting parameters for the PHATE visualization method as well as its ability to obtain information pertaining to local volume illuminating branching points and cluster centers embeddings of a toy dataset and two single-cell datasets of IPSC reprogramming and PBMCs (immune cells).

In the realm of computer vision and graphics, accurately establishing correspondences between geometric 3D shapes is pivotal for applications like object tracking, registration, texture transfer, and statistical shape analysis. Moving beyond traditional hand-crafted and data-driven feature learning methods, we incorporate spectral methods with deep learning, focusing on functional maps (FMs) and optimal transport (OT). Traditional OT-based approaches, often reliant on entropy regularization OT in learning-based framework, face computational challenges due to their quadratic cost. Our key contribution is to employ the sliced Wasserstein distance (SWD) for OT, which is a valid fast optimal transport metric in an unsupervised shape matching framework. This unsupervised framework integrates functional map regularizers with a novel OT-based loss derived from SWD, enhancing feature alignment between shapes treated as discrete probability measures. We also introduce an adaptive refinement process utilizing entropy regularized OT, further refining feature alignments for accurate point-to-point correspondences. Our method demonstrates superior performance in non-rigid shape matching, including near-isometric and non-isometric scenarios, and excels in downstream tasks like segmentation transfer. The empirical results on diverse datasets highlight our framework's effectiveness and generalization capabilities, setting new standards in non-rigid shape matching with efficient OT metrics and an adaptive refinement module.

Deep neural networks can approximate functions on different types of data, from images to graphs, with varied underlying structure. This underlying structure can be viewed as the geometry of the data manifold. By extending recent advances in the theoretical understanding of neural networks, we study how a randomly initialized neural network with piece-wise linear activation splits the data manifold into regions where the neural network behaves as a linear function. We derive bounds on the density of boundary of linear regions and the distance to these boundaries on the data manifold. This leads to insights into the expressivity of randomly initialized deep neural networks on non-Euclidean data sets. We empirically corroborate our theoretical results using a toy supervised learning problem. Our experiments demonstrate that number of linear regions varies across manifolds and the results hold with changing neural network architectures. We further demonstrate how the complexity of linear regions is different on the low dimensional manifold of images as compared to the Euclidean space, using the MetFaces dataset.

As a fundamental problem in computer vision, multi-view stereo (MVS) aims at recovering the 3D geometry of a target from a set of 2D images. Recent advances in MVS have shown that it is important to perceive non-local structured information for recovering geometry in low-textured areas. In this work, we propose a Hierarchical Prior Mining for Non-local Multi-View Stereo (HPM-MVS). The key characteristics are the following techniques that exploit non-local information to assist MVS: 1) A Non-local Extensible Sampling Pattern (NESP), which is able to adaptively change the size of sampled areas without becoming snared in locally optimal solutions. 2) A new approach to leverage non-local reliable points and construct a planar prior model based on K-Nearest Neighbor (KNN), to obtain potential hypotheses for the regions where prior construction is challenging. 3) A Hierarchical Prior Mining (HPM) framework, which is used to mine extensive non-local prior information at different scales to assist 3D model recovery, this strategy can achieve a considerable balance between the reconstruction of details and low-textured areas. Experimental results on the ETH3D and Tanks \& Temples have verified the superior performance and strong generalization capability of our method. Our code will be released.

Can we relocalize in a scene represented by a single reference image? Standard visual relocalization requires hundreds of images and scale calibration to build a scene-specific 3D map. In contrast, we propose Map-free Relocalization, i.e., using only one photo of a scene to enable instant, metric scaled relocalization. Existing datasets are not suitable to benchmark map-free relocalization, due to their focus on large scenes or their limited variability. Thus, we have constructed a new dataset of 655 small places of interest, such as sculptures, murals and fountains, collected worldwide. Each place comes with a reference image to serve as a relocalization anchor, and dozens of query images with known, metric camera poses. The dataset features changing conditions, stark viewpoint changes, high variability across places, and queries with low to no visual overlap with the reference image. We identify two viable families of existing methods to provide baseline results: relative pose regression, and feature matching combined with single-image depth prediction. While these methods show reasonable performance on some favorable scenes in our dataset, map-free relocalization proves to be a challenge that requires new, innovative solutions.

Recent works have demonstrated reasonable success of representation learning in hypercomplex space. Specifically, "fully-connected layers with Quaternions" (4D hypercomplex numbers), which replace real-valued matrix multiplications in fully-connected layers with Hamilton products of Quaternions, both enjoy parameter savings with only 1/4 learnable parameters and achieve comparable performance in various applications. However, one key caveat is that hypercomplex space only exists at very few predefined dimensions (4D, 8D, and 16D). This restricts the flexibility of models that leverage hypercomplex multiplications. To this end, we propose parameterizing hypercomplex multiplications, allowing models to learn multiplication rules from data regardless of whether such rules are predefined. As a result, our method not only subsumes the Hamilton product, but also learns to operate on any arbitrary nD hypercomplex space, providing more architectural flexibility using arbitrarily 1/n learnable parameters compared with the fully-connected layer counterpart. Experiments of applications to the LSTM and Transformer models on natural language inference, machine translation, text style transfer, and subject verb agreement demonstrate architectural flexibility and effectiveness of the proposed approach.

We present a novel type of neural fields that uses general radial bases for signal representation. State-of-the-art neural fields typically rely on grid-based representations for storing local neural features and N-dimensional linear kernels for interpolating features at continuous query points. The spatial positions of their neural features are fixed on grid nodes and cannot well adapt to target signals. Our method instead builds upon general radial bases with flexible kernel position and shape, which have higher spatial adaptivity and can more closely fit target signals. To further improve the channel-wise capacity of radial basis functions, we propose to compose them with multi-frequency sinusoid functions. This technique extends a radial basis to multiple Fourier radial bases of different frequency bands without requiring extra parameters, facilitating the representation of details. Moreover, by marrying adaptive radial bases with grid-based ones, our hybrid combination inherits both adaptivity and interpolation smoothness. We carefully designed weighting schemes to let radial bases adapt to different types of signals effectively. Our experiments on 2D image and 3D signed distance field representation demonstrate the higher accuracy and compactness of our method than prior arts. When applied to neural radiance field reconstruction, our method achieves state-of-the-art rendering quality, with small model size and comparable training speed.

In this paper we introduce a novel family of attributed graphs for the purpose of shape discrimination. Our graphs typically arise from variations on the Mapper graph construction, which is an approximation of the Reeb graph for point cloud data. Our attributions enrich these constructions with (persistent) homology in ways that are provably stable, thereby recording extra topological information that is typically lost in these graph constructions. We provide experiments which illustrate the use of these invariants for shape representation and classification. In particular, we obtain competitive shape classification results when using our topologically attributed graphs as inputs to a simple graph neural network classifier.

The neural operator has emerged as a powerful tool in learning mappings between function spaces in PDEs. However, when faced with real-world physical data, which are often highly non-uniformly distributed, it is challenging to use mesh-based techniques such as the FFT. To address this, we introduce the Non-Uniform Neural Operator (NUNO), a comprehensive framework designed for efficient operator learning with non-uniform data. Leveraging a K-D tree-based domain decomposition, we transform non-uniform data into uniform grids while effectively controlling interpolation error, thereby paralleling the speed and accuracy of learning from non-uniform data. We conduct extensive experiments on 2D elasticity, (2+1)D channel flow, and a 3D multi-physics heatsink, which, to our knowledge, marks a novel exploration into 3D PDE problems with complex geometries. Our framework has reduced error rates by up to 60% and enhanced training speeds by 2x to 30x. The code is now available at https://github.com/thu-ml/NUNO.

Recently, webly supervised learning (WSL) has been studied to leverage numerous and accessible data from the Internet. Most existing methods focus on learning noise-robust models from web images while neglecting the performance drop caused by the differences between web domain and real-world domain. However, only by tackling the performance gap above can we fully exploit the practical value of web datasets. To this end, we propose a Few-shot guided Prototypical (FoPro) representation learning method, which only needs a few labeled examples from reality and can significantly improve the performance in the real-world domain. Specifically, we initialize each class center with few-shot real-world data as the ``realistic" prototype. Then, the intra-class distance between web instances and ``realistic" prototypes is narrowed by contrastive learning. Finally, we measure image-prototype distance with a learnable metric. Prototypes are polished by adjacent high-quality web images and involved in removing distant out-of-distribution samples. In experiments, FoPro is trained on web datasets with a few real-world examples guided and evaluated on real-world datasets. Our method achieves the state-of-the-art performance on three fine-grained datasets and two large-scale datasets. Compared with existing WSL methods under the same few-shot settings, FoPro still excels in real-world generalization. Code is available at https://github.com/yuleiqin/fopro.

We present TopoMortar, a brick wall dataset that is the first dataset specifically designed to evaluate topology-focused image segmentation methods, such as topology loss functions. TopoMortar enables to investigate in two ways whether methods incorporate prior topological knowledge. First, by eliminating challenges seen in real-world data, such as small training set, noisy labels, and out-of-distribution test-set images, that, as we show, impact the effectiveness of topology losses. Second, by allowing to assess in the same dataset topology accuracy across dataset challenges, isolating dataset-related effects from the effect of incorporating prior topological knowledge. In these two experiments, it is deliberately difficult to improve topology accuracy without actually using topology information, thus, permitting to attribute an improvement in topology accuracy to the incorporation of prior topological knowledge. To this end, TopoMortar includes three types of labels (accurate, noisy, pseudo-labels), two fixed training sets (large and small), and in-distribution and out-of-distribution test-set images. We compared eight loss functions on TopoMortar, and we found that clDice achieved the most topologically accurate segmentations, Skeleton Recall loss performed best particularly with noisy labels, and the relative advantageousness of the other loss functions depended on the experimental setting. Additionally, we show that simple methods, such as data augmentation and self-distillation, can elevate Cross entropy Dice loss to surpass most topology loss functions, and that those simple methods can enhance topology loss functions as well. clDice and Skeleton Recall loss, both skeletonization-based loss functions, were also the fastest to train, making this type of loss function a promising research direction. TopoMortar and our code can be found at https://github.com/jmlipman/TopoMortar

Nearest neighbour based methods have proved to be one of the most successful self-supervised learning (SSL) approaches due to their high generalization capabilities. However, their computational efficiency decreases when more than one neighbour is used. In this paper, we propose a novel contrastive SSL approach, which we call All4One, that reduces the distance between neighbour representations using ''centroids'' created through a self-attention mechanism. We use a Centroid Contrasting objective along with single Neighbour Contrasting and Feature Contrasting objectives. Centroids help in learning contextual information from multiple neighbours whereas the neighbour contrast enables learning representations directly from the neighbours and the feature contrast allows learning representations unique to the features. This combination enables All4One to outperform popular instance discrimination approaches by more than 1% on linear classification evaluation for popular benchmark datasets and obtains state-of-the-art (SoTA) results. Finally, we show that All4One is robust towards embedding dimensionalities and augmentations, surpassing NNCLR and Barlow Twins by more than 5% on low dimensionality and weak augmentation settings. The source code would be made available soon.

It is often useful to compactly summarize important properties of model parameters and training data so that they can be used later without storing and/or iterating over the entire dataset. As a specific case, we consider estimating the Function Space Distance (FSD) over a training set, i.e. the average discrepancy between the outputs of two neural networks. We propose a Linearized Activation Function TRick (LAFTR) and derive an efficient approximation to FSD for ReLU neural networks. The key idea is to approximate the architecture as a linear network with stochastic gating. Despite requiring only one parameter per unit of the network, our approach outcompetes other parametric approximations with larger memory requirements. Applied to continual learning, our parametric approximation is competitive with state-of-the-art nonparametric approximations, which require storing many training examples. Furthermore, we show its efficacy in estimating influence functions accurately and detecting mislabeled examples without expensive iterations over the entire dataset.

The notion of shortcut partition, introduced recently by Chang, Conroy, Le, Milenkovi\'c, Solomon, and Than [CCLMST23], is a new type of graph partition into low-diameter clusters. Roughly speaking, the shortcut partition guarantees that for every two vertices u and v in the graph, there exists a path between u and v that intersects only a few clusters. They proved that any planar graph admits a shortcut partition and gave several applications, including a construction of tree cover for arbitrary planar graphs with stretch 1+varepsilon and O(1) many trees for any fixed varepsilon in (0,1). However, the construction heavily exploits planarity in multiple steps, and is thus inherently limited to planar graphs. In this work, we breach the "planarity barrier" to construct a shortcut partition for K_r-minor-free graphs for any r. To this end, we take a completely different approach -- our key contribution is a novel deterministic variant of the cop decomposition in minor-free graphs [And86, AGG14]. Our shortcut partition for K_r-minor-free graphs yields several direct applications. Most notably, we construct the first optimal distance oracle for K_r-minor-free graphs, with 1+varepsilon stretch, linear space, and constant query time for any fixed varepsilon in (0,1). The previous best distance oracle [AG06] uses O(nlog n) space and O(log n) query time, and its construction relies on Robertson-Seymour structural theorem and other sophisticated tools. We also obtain the first tree cover of O(1) size for minor-free graphs with stretch 1+varepsilon, while the previous best (1+varepsilon)-tree cover has size O(log^2 n) [BFN19].

Many methods in differentially private model training rely on computing the similarity between a query point (such as public or synthetic data) and private data. We abstract out this common subroutine and study the following fundamental algorithmic problem: Given a similarity function f and a large high-dimensional private dataset X subset R^d, output a differentially private (DP) data structure which approximates sum_{x in X} f(x,y) for any query y. We consider the cases where f is a kernel function, such as f(x,y) = e^{-|x-y|_2^2/sigma^2} (also known as DP kernel density estimation), or a distance function such as f(x,y) = |x-y|_2, among others. Our theoretical results improve upon prior work and give better privacy-utility trade-offs as well as faster query times for a wide range of kernels and distance functions. The unifying approach behind our results is leveraging `low-dimensional structures' present in the specific functions f that we study, using tools such as provable dimensionality reduction, approximation theory, and one-dimensional decomposition of the functions. Our algorithms empirically exhibit improved query times and accuracy over prior state of the art. We also present an application to DP classification. Our experiments demonstrate that the simple methodology of classifying based on average similarity is orders of magnitude faster than prior DP-SGD based approaches for comparable accuracy.

Non-linear manifold learning enables high-dimensional data analysis, but requires out-of-sample-extension methods to process new data points. In this paper, we propose a manifold learning algorithm based on deep learning to create an encoder, which maps a high-dimensional dataset and its low-dimensional embedding, and a decoder, which takes the embedded data back to the high-dimensional space. Stacking the encoder and decoder together constructs an autoencoder, which we term a diffusion net, that performs out-of-sample-extension as well as outlier detection. We introduce new neural net constraints for the encoder, which preserves the local geometry of the points, and we prove rates of convergence for the encoder. Also, our approach is efficient in both computational complexity and memory requirements, as opposed to previous methods that require storage of all training points in both the high-dimensional and the low-dimensional spaces to calculate the out-of-sample-extension and the pre-image.

We study the approximability of an existing framework for clustering edge-colored hypergraphs, which is closely related to chromatic correlation clustering and is motivated by machine learning and data mining applications where the goal is to cluster a set of objects based on multiway interactions of different categories or types. We present improved approximation guarantees based on linear programming, and show they are tight by proving a matching integrality gap. Our results also include new approximation hardness results, a combinatorial 2-approximation whose runtime is linear in the hypergraph size, and several new connections to well-studied objectives such as vertex cover and hypergraph multiway cut.

This paper presents a novel approach for similarity search with complex filtering capabilities on billion-scale datasets, optimized for CPU inference. Our method extends the classical IVF-Flat index structure to integrate multi-dimensional filters. The proposed algorithm combines dense embeddings with discrete filtering attributes, enabling fast retrieval in high-dimensional spaces. Designed specifically for CPU-based systems, our disk-based approach offers a cost-effective solution for large-scale similarity search. We demonstrate the effectiveness of our method through a case study, showcasing its potential for various practical uses.

Riemannian submanifold optimization with momentum is computationally challenging because, to ensure that the iterates remain on the submanifold, we often need to solve difficult differential equations. Here, we simplify such difficulties for a class of structured symmetric positive-definite matrices with the affine-invariant metric. We do so by proposing a generalized version of the Riemannian normal coordinates that dynamically orthonormalizes the metric and locally converts the problem into an unconstrained problem in the Euclidean space. We use our approach to simplify existing approaches for structured covariances and develop matrix-inverse-free 2^nd-order optimizers for deep learning in low precision settings. Code: https://github.com/yorkerlin/StructuredNGD-DL

Matrix manifolds, such as manifolds of Symmetric Positive Definite (SPD) matrices and Grassmann manifolds, appear in many applications. Recently, by applying the theory of gyrogroups and gyrovector spaces that is a powerful framework for studying hyperbolic geometry, some works have attempted to build principled generalizations of Euclidean neural networks on matrix manifolds. However, due to the lack of many concepts in gyrovector spaces for the considered manifolds, e.g., the inner product and gyroangles, techniques and mathematical tools provided by these works are still limited compared to those developed for studying hyperbolic geometry. In this paper, we generalize some notions in gyrovector spaces for SPD and Grassmann manifolds, and propose new models and layers for building neural networks on these manifolds. We show the effectiveness of our approach in two applications, i.e., human action recognition and knowledge graph completion.

We develop information geometric techniques to understand the representations learned by deep networks when they are trained on different tasks using supervised, meta-, semi-supervised and contrastive learning. We shed light on the following phenomena that relate to the structure of the space of tasks: (1) the manifold of probabilistic models trained on different tasks using different representation learning methods is effectively low-dimensional; (2) supervised learning on one task results in a surprising amount of progress even on seemingly dissimilar tasks; progress on other tasks is larger if the training task has diverse classes; (3) the structure of the space of tasks indicated by our analysis is consistent with parts of the Wordnet phylogenetic tree; (4) episodic meta-learning algorithms and supervised learning traverse different trajectories during training but they fit similar models eventually; (5) contrastive and semi-supervised learning methods traverse trajectories similar to those of supervised learning. We use classification tasks constructed from the CIFAR-10 and Imagenet datasets to study these phenomena.

Unsupervised learning of probabilistic models is a central yet challenging problem in machine learning. Specifically, designing models with tractable learning, sampling, inference and evaluation is crucial in solving this task. We extend the space of such models using real-valued non-volume preserving (real NVP) transformations, a set of powerful invertible and learnable transformations, resulting in an unsupervised learning algorithm with exact log-likelihood computation, exact sampling, exact inference of latent variables, and an interpretable latent space. We demonstrate its ability to model natural images on four datasets through sampling, log-likelihood evaluation and latent variable manipulations.

Artificial neural networks (ANN) were inspired by the architecture and functions of the human brain and have revolutionised the field of artificial intelligence (AI). Inspired by studies on the latent geometry of the brain we posit that an increase in the research and application of hyperbolic geometry in machine learning will lead to increased accuracy, improved feature space representations and more efficient models across a range of tasks. We look at the structure and functions of the human brain, highlighting the alignment between the brain's hierarchical nature and hyperbolic geometry. By examining the brain's complex network of neuron connections and its cognitive processes, we illustrate how hyperbolic geometry plays a pivotal role in human intelligence. Empirical evidence indicates that hyperbolic neural networks outperform Euclidean models for tasks including natural language processing, computer vision and complex network analysis, requiring fewer parameters and exhibiting better generalisation. Despite its nascent adoption, hyperbolic geometry holds promise for improving machine learning models and advancing the field toward AGI.

Representational analysis explores how input data of a neural system are encoded in high dimensional spaces of its distributed neural activations, and how we can compare different systems, for instance, artificial neural networks and brains, on those grounds. While existing methods offer important insights, they typically do not account for local intrinsic geometrical properties within the high-dimensional representation spaces. To go beyond these limitations, we explore Ollivier-Ricci curvature and Ricci flow as tools to study the alignment of representations between humans and artificial neural systems on a geometric level. As a proof-of-principle study, we compared the representations of face stimuli between VGG-Face, a human-aligned version of VGG-Face, and corresponding human similarity judgments from a large online study. Using this discrete geometric framework, we were able to identify local structural similarities and differences by examining the distributions of node and edge curvature and higher-level properties by detecting and comparing community structure in the representational graphs.

Non-line-of-sight (NLOS) imaging is conducted to infer invisible scenes from indirect light on visible objects. The neural transient field (NeTF) was proposed for representing scenes as neural radiance fields in NLOS scenes. We propose NLOS neural implicit surface (NLOS-NeuS), which extends the NeTF to neural implicit surfaces with a signed distance function (SDF) for reconstructing three-dimensional surfaces in NLOS scenes. We introduce two constraints as loss functions for correctly learning an SDF to avoid non-zero level-set surfaces. We also introduce a lower bound constraint of an SDF based on the geometry of the first-returning photons. The experimental results indicate that these constraints are essential for learning a correct SDF in NLOS scenes. Compared with previous methods with discretized representation, NLOS-NeuS with the neural continuous representation enables us to reconstruct smooth surfaces while preserving fine details in NLOS scenes. To the best of our knowledge, this is the first study on neural implicit surfaces with volume rendering in NLOS scenes.

We investigate composed image retrieval with text feedback. Users gradually look for the target of interest by moving from coarse to fine-grained feedback. However, existing methods merely focus on the latter, i.e., fine-grained search, by harnessing positive and negative pairs during training. This pair-based paradigm only considers the one-to-one distance between a pair of specific points, which is not aligned with the one-to-many coarse-grained retrieval process and compromises the recall rate. In an attempt to fill this gap, we introduce a unified learning approach to simultaneously modeling the coarse- and fine-grained retrieval by considering the multi-grained uncertainty. The key idea underpinning the proposed method is to integrate fine- and coarse-grained retrieval as matching data points with small and large fluctuations, respectively. Specifically, our method contains two modules: uncertainty modeling and uncertainty regularization. (1) The uncertainty modeling simulates the multi-grained queries by introducing identically distributed fluctuations in the feature space. (2) Based on the uncertainty modeling, we further introduce uncertainty regularization to adapt the matching objective according to the fluctuation range. Compared with existing methods, the proposed strategy explicitly prevents the model from pushing away potential candidates in the early stage, and thus improves the recall rate. On the three public datasets, i.e., FashionIQ, Fashion200k, and Shoes, the proposed method has achieved +4.03%, +3.38%, and +2.40% Recall@50 accuracy over a strong baseline, respectively.

Solving image-to-3D from a single view is an ill-posed problem, and current neural reconstruction methods addressing it through diffusion models still rely on scene-specific optimization, constraining their generalization capability. To overcome the limitations of existing approaches regarding generalization and consistency, we introduce a novel neural rendering technique. Our approach employs the signed distance function as the surface representation and incorporates generalizable priors through geometry-encoding volumes and HyperNetworks. Specifically, our method builds neural encoding volumes from generated multi-view inputs. We adjust the weights of the SDF network conditioned on an input image at test-time to allow model adaptation to novel scenes in a feed-forward manner via HyperNetworks. To mitigate artifacts derived from the synthesized views, we propose the use of a volume transformer module to improve the aggregation of image features instead of processing each viewpoint separately. Through our proposed method, dubbed as Hyper-VolTran, we avoid the bottleneck of scene-specific optimization and maintain consistency across the images generated from multiple viewpoints. Our experiments show the advantages of our proposed approach with consistent results and rapid generation.

Nonprehensile manipulation is essential for manipulating objects that are too thin, large, or otherwise ungraspable in the wild. To sidestep the difficulty of contact modeling in conventional modeling-based approaches, reinforcement learning (RL) has recently emerged as a promising alternative. However, previous RL approaches either lack the ability to generalize over diverse object shapes, or use simple action primitives that limit the diversity of robot motions. Furthermore, using RL over diverse object geometry is challenging due to the high cost of training a policy that takes in high-dimensional sensory inputs. We propose a novel contact-based object representation and pretraining pipeline to tackle this. To enable massively parallel training, we leverage a lightweight patch-based transformer architecture for our encoder that processes point clouds, thus scaling our training across thousands of environments. Compared to learning from scratch, or other shape representation baselines, our representation facilitates both time- and data-efficient learning. We validate the efficacy of our overall system by zero-shot transferring the trained policy to novel real-world objects. Code and videos are available at https://sites.google.com/view/contact-non-prehensile.

Unsigned distance functions (UDFs) have been a vital representation for open surfaces. With different differentiable renderers, current methods are able to train neural networks to infer a UDF by minimizing the rendering errors on the UDF to the multi-view ground truth. However, these differentiable renderers are mainly handcrafted, which makes them either biased on ray-surface intersections, or sensitive to unsigned distance outliers, or not scalable to large scale scenes. To resolve these issues, we present a novel differentiable renderer to infer UDFs more accurately. Instead of using handcrafted equations, our differentiable renderer is a neural network which is pre-trained in a data-driven manner. It learns how to render unsigned distances into depth images, leading to a prior knowledge, dubbed volume rendering priors. To infer a UDF for an unseen scene from multiple RGB images, we generalize the learned volume rendering priors to map inferred unsigned distances in alpha blending for RGB image rendering. Our results show that the learned volume rendering priors are unbiased, robust, scalable, 3D aware, and more importantly, easy to learn. We evaluate our method on both widely used benchmarks and real scenes, and report superior performance over the state-of-the-art methods.

In this paper we propose a new approach to detect clusters in undirected graphs with attributed vertices. We incorporate structural and attribute similarities between the vertices in an augmented graph by creating additional vertices and edges as proposed in [1, 2]. The augmented graph is then embedded in a Euclidean space associated to its Laplacian and we cluster vertices via a modified K-means algorithm, using a new vector-valued distance in the embedding space. Main novelty of our method, which can be classified as an early fusion method, i.e., a method in which additional information on vertices are fused to the structure information before applying clustering, is the interpretation of attributes as new realizations of graph vertices, which can be dealt with as coordinate vectors in a related Euclidean space. This allows us to extend a scalable generalized spectral clustering procedure which substitutes graph Laplacian eigenvectors with some vectors, named algebraically smooth vectors, obtained by a linear-time complexity Algebraic MultiGrid (AMG) method. We discuss the performance of our proposed clustering method by comparison with recent literature approaches and public available results. Extensive experiments on different types of synthetic datasets and real-world attributed graphs show that our new algorithm, embedding attributes information in the clustering, outperforms structure-only-based methods, when the attributed network has an ambiguous structure. Furthermore, our new method largely outperforms the method which originally proposed the graph augmentation, showing that our embedding strategy and vector-valued distance are very effective in taking advantages from the augmented-graph representation.

Neural volume rendering became increasingly popular recently due to its success in synthesizing novel views of a scene from a sparse set of input images. So far, the geometry learned by neural volume rendering techniques was modeled using a generic density function. Furthermore, the geometry itself was extracted using an arbitrary level set of the density function leading to a noisy, often low fidelity reconstruction. The goal of this paper is to improve geometry representation and reconstruction in neural volume rendering. We achieve that by modeling the volume density as a function of the geometry. This is in contrast to previous work modeling the geometry as a function of the volume density. In more detail, we define the volume density function as Laplace's cumulative distribution function (CDF) applied to a signed distance function (SDF) representation. This simple density representation has three benefits: (i) it provides a useful inductive bias to the geometry learned in the neural volume rendering process; (ii) it facilitates a bound on the opacity approximation error, leading to an accurate sampling of the viewing ray. Accurate sampling is important to provide a precise coupling of geometry and radiance; and (iii) it allows efficient unsupervised disentanglement of shape and appearance in volume rendering. Applying this new density representation to challenging scene multiview datasets produced high quality geometry reconstructions, outperforming relevant baselines. Furthermore, switching shape and appearance between scenes is possible due to the disentanglement of the two.

The gradients of convex functions are expressive models of non-trivial vector fields. For example, Brenier's theorem yields that the optimal transport map between any two measures on Euclidean space under the squared distance is realized as a convex gradient, which is a key insight used in recent generative flow models. In this paper, we study how to model convex gradients by integrating a Jacobian-vector product parameterized by a neural network, which we call the Input Convex Gradient Network (ICGN). We theoretically study ICGNs and compare them to taking the gradient of an Input-Convex Neural Network (ICNN), empirically demonstrating that a single layer ICGN can fit a toy example better than a single layer ICNN. Lastly, we explore extensions to deeper networks and connections to constructions from Riemannian geometry.

There is a growing number of tasks that work directly on point clouds. As the size of the point cloud grows, so do the computational demands of these tasks. A possible solution is to sample the point cloud first. Classic sampling approaches, such as farthest point sampling (FPS), do not consider the downstream task. A recent work showed that learning a task-specific sampling can improve results significantly. However, the proposed technique did not deal with the non-differentiability of the sampling operation and offered a workaround instead. We introduce a novel differentiable relaxation for point cloud sampling that approximates sampled points as a mixture of points in the primary input cloud. Our approximation scheme leads to consistently good results on classification and geometry reconstruction applications. We also show that the proposed sampling method can be used as a front to a point cloud registration network. This is a challenging task since sampling must be consistent across two different point clouds for a shared downstream task. In all cases, our approach outperforms existing non-learned and learned sampling alternatives. Our code is publicly available at https://github.com/itailang/SampleNet.

We present an accelerated algorithm for hierarchical density based clustering. Our new algorithm improves upon HDBSCAN*, which itself provided a significant qualitative improvement over the popular DBSCAN algorithm. The accelerated HDBSCAN* algorithm provides comparable performance to DBSCAN, while supporting variable density clusters, and eliminating the need for the difficult to tune distance scale parameter. This makes accelerated HDBSCAN* the default choice for density based clustering. Library available at: https://github.com/scikit-learn-contrib/hdbscan

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such descriptors is {\em persistent homology}, which encodes the change in shape as a filtration parameter changes; a typical parameter is the feature scale. For many data sets, it is useful to simultaneously vary multiple filtration parameters, for example feature scale and density. While the theoretical properties of single parameter persistent homology are well understood, less is known about the multiparameter case. In particular, a central question is the problem of representing multiparameter persistent homology by elements of a vector space for integration with standard machine learning algorithms. Existing approaches to this problem either ignore most of the multiparameter information to reduce to the one-parameter case or are heuristic and potentially unstable in the face of noise. In this article, we introduce a new general representation framework that leverages recent results on {\em decompositions} of multiparameter persistent homology. This framework is rich in information, fast to compute, and encompasses previous approaches. Moreover, we establish theoretical stability guarantees under this framework as well as efficient algorithms for practical computation, making this framework an applicable and versatile tool for analyzing geometric and point cloud data. We validate our stability results and algorithms with numerical experiments that demonstrate statistical convergence, prediction accuracy, and fast running times on several real data sets.

We present a learning-based method, namely GeoUDF,to tackle the long-standing and challenging problem of reconstructing a discrete surface from a sparse point cloud.To be specific, we propose a geometry-guided learning method for UDF and its gradient estimation that explicitly formulates the unsigned distance of a query point as the learnable affine averaging of its distances to the tangent planes of neighboring points on the surface. Besides,we model the local geometric structure of the input point clouds by explicitly learning a quadratic polynomial for each point. This not only facilitates upsampling the input sparse point cloud but also naturally induces unoriented normal, which further augments UDF estimation. Finally, to extract triangle meshes from the predicted UDF we propose a customized edge-based marching cube module. We conduct extensive experiments and ablation studies to demonstrate the significant advantages of our method over state-of-the-art methods in terms of reconstruction accuracy, efficiency, and generality. The source code is publicly available at https://github.com/rsy6318/GeoUDF.

Acquiring contact patterns between hands and nonrigid objects is a common concern in the vision and robotics community. However, existing learning-based methods focus more on contact with rigid ones from monocular images. When adopting them for nonrigid contact, a major problem is that the existing contact representation is restricted by the geometry of the object. Consequently, contact neighborhoods are stored in an unordered manner and contact features are difficult to align with image cues. At the core of our approach lies a novel hand-object contact representation called RUPs (Region Unwrapping Profiles), which unwrap the roughly estimated hand-object surfaces as multiple high-resolution 2D regional profiles. The region grouping strategy is consistent with the hand kinematic bone division because they are the primitive initiators for a composite contact pattern. Based on this representation, our Regional Unwrapping Transformer (RUFormer) learns the correlation priors across regions from monocular inputs and predicts corresponding contact and deformed transformations. Our experiments demonstrate that the proposed framework can robustly estimate the deformed degrees and deformed transformations, which makes it suitable for both nonrigid and rigid contact.

Precision and Recall are two prominent metrics of generative performance, which were proposed to separately measure the fidelity and diversity of generative models. Given their central role in comparing and improving generative models, understanding their limitations are crucially important. To that end, in this work, we identify a critical flaw in the common approximation of these metrics using k-nearest-neighbors, namely, that the very interpretations of fidelity and diversity that are assigned to Precision and Recall can fail in high dimensions, resulting in very misleading conclusions. Specifically, we empirically and theoretically show that as the number of dimensions grows, two model distributions with supports at equal point-wise distance from the support of the real distribution, can have vastly different Precision and Recall regardless of their respective distributions, hence an emergent asymmetry in high dimensions. Based on our theoretical insights, we then provide simple yet effective modifications to these metrics to construct symmetric metrics regardless of the number of dimensions. Finally, we provide experiments on real-world datasets to illustrate that the identified flaw is not merely a pathological case, and that our proposed metrics are effective in alleviating its impact.

We tackle the problem of estimating a Manhattan frame, i.e. three orthogonal vanishing points, and the unknown focal length of the camera, leveraging a prior vertical direction. The direction can come from an Inertial Measurement Unit that is a standard component of recent consumer devices, e.g., smartphones. We provide an exhaustive analysis of minimal line configurations and derive two new 2-line solvers, one of which does not suffer from singularities affecting existing solvers. Additionally, we design a new non-minimal method, running on an arbitrary number of lines, to boost the performance in local optimization. Combining all solvers in a hybrid robust estimator, our method achieves increased accuracy even with a rough prior. Experiments on synthetic and real-world datasets demonstrate the superior accuracy of our method compared to the state of the art, while having comparable runtimes. We further demonstrate the applicability of our solvers for relative rotation estimation. The code is available at https://github.com/cvg/VP-Estimation-with-Prior-Gravity.

Currently, high-dimensional data is ubiquitous in data science, which necessitates the development of techniques to decompose and interpret such multidimensional (aka tensor) datasets. Finding a low dimensional representation of the data, that is, its inherent structure, is one of the approaches that can serve to understand the dynamics of low dimensional latent features hidden in the data. Nonnegative RESCAL is one such technique, particularly well suited to analyze self-relational data, such as dynamic networks found in international trade flows. Nonnegative RESCAL computes a low dimensional tensor representation by finding the latent space containing multiple modalities. Estimating the dimensionality of this latent space is crucial for extracting meaningful latent features. Here, to determine the dimensionality of the latent space with nonnegative RESCAL, we propose a latent dimension determination method which is based on clustering of the solutions of multiple realizations of nonnegative RESCAL decompositions. We demonstrate the performance of our model selection method on synthetic data and then we apply our method to decompose a network of international trade flows data from International Monetary Fund and validate the resulting features against empirical facts from economic literature.

LiDAR-based 3D point cloud recognition has benefited various applications. Without specially considering the LiDAR point distribution, most current methods suffer from information disconnection and limited receptive field, especially for the sparse distant points. In this work, we study the varying-sparsity distribution of LiDAR points and present SphereFormer to directly aggregate information from dense close points to the sparse distant ones. We design radial window self-attention that partitions the space into multiple non-overlapping narrow and long windows. It overcomes the disconnection issue and enlarges the receptive field smoothly and dramatically, which significantly boosts the performance of sparse distant points. Moreover, to fit the narrow and long windows, we propose exponential splitting to yield fine-grained position encoding and dynamic feature selection to increase model representation ability. Notably, our method ranks 1st on both nuScenes and SemanticKITTI semantic segmentation benchmarks with 81.9% and 74.8% mIoU, respectively. Also, we achieve the 3rd place on nuScenes object detection benchmark with 72.8% NDS and 68.5% mAP. Code is available at https://github.com/dvlab-research/SphereFormer.git.

Box-supervised instance segmentation has gained much attention as it requires only simple box annotations instead of costly mask or polygon annotations. However, existing box-supervised instance segmentation models mainly focus on mask-based frameworks. We propose a new end-to-end training technique, termed BoxSnake, to achieve effective polygonal instance segmentation using only box annotations for the first time. Our method consists of two loss functions: (1) a point-based unary loss that constrains the bounding box of predicted polygons to achieve coarse-grained segmentation; and (2) a distance-aware pairwise loss that encourages the predicted polygons to fit the object boundaries. Compared with the mask-based weakly-supervised methods, BoxSnake further reduces the performance gap between the predicted segmentation and the bounding box, and shows significant superiority on the Cityscapes dataset. The code has been available publicly.