Daily Papers

Learning primitive (i.e., attribute and object) concepts from seen compositions is the primary challenge of Compositional Zero-Shot Learning (CZSL). Existing CZSL solutions typically rely on oversimplified data assumptions, e.g., modeling each primitive with a single centroid primitive representation, ignoring the natural diversities of the attribute (resp. object) when coupled with different objects (resp. attribute). In this work, we develop ClusPro, a robust clustering-based prototype mining framework for CZSL that defines the conceptual boundaries of primitives through a set of diversified prototypes. Specifically, ClusPro conducts within-primitive clustering on the embedding space for automatically discovering and dynamically updating prototypes. These representative prototypes are subsequently used to repaint a well-structured and independent primitive embedding space, ensuring intra-primitive separation and inter-primitive decorrelation through prototype-based contrastive learning and decorrelation learning. Moreover, ClusPro efficiently performs prototype clustering in a non-parametric fashion without the introduction of additional learnable parameters or computational budget during testing. Experiments on three benchmarks demonstrate ClusPro outperforms various top-leading CZSL solutions under both closed-world and open-world settings.

Prototype models are an important method for explainable artificial intelligence (XAI) and interpretable machine learning. In this paper, we perform an in-depth analysis of a set of prominent prototype models including ProtoPNet, ProtoPool and PIPNet. For their assessment, we apply a comprehensive set of metrics. In addition to applying standard metrics from literature, we propose several new metrics to further complement the analysis of model interpretability. In our experimentation, we apply the set of prototype models on a diverse set of datasets including fine-grained classification, Non-IID settings and multi-label classification to further contrast the performance. Furthermore, we also provide our code as an open-source library (https://github.com/uos-sis/quanproto), which facilitates simple application of the metrics itself, as well as extensibility -- providing the option for easily adding new metrics and models.

We study the new task of class-incremental Novel Class Discovery (class-iNCD), which refers to the problem of discovering novel categories in an unlabelled data set by leveraging a pre-trained model that has been trained on a labelled data set containing disjoint yet related categories. Apart from discovering novel classes, we also aim at preserving the ability of the model to recognize previously seen base categories. Inspired by rehearsal-based incremental learning methods, in this paper we propose a novel approach for class-iNCD which prevents forgetting of past information about the base classes by jointly exploiting base class feature prototypes and feature-level knowledge distillation. We also propose a self-training clustering strategy that simultaneously clusters novel categories and trains a joint classifier for both the base and novel classes. This makes our method able to operate in a class-incremental setting. Our experiments, conducted on three common benchmarks, demonstrate that our method significantly outperforms state-of-the-art approaches. Code is available at https://github.com/OatmealLiu/class-iNCD

We propose prototypical networks for the problem of few-shot classification, where a classifier must generalize to new classes not seen in the training set, given only a small number of examples of each new class. Prototypical networks learn a metric space in which classification can be performed by computing distances to prototype representations of each class. Compared to recent approaches for few-shot learning, they reflect a simpler inductive bias that is beneficial in this limited-data regime, and achieve excellent results. We provide an analysis showing that some simple design decisions can yield substantial improvements over recent approaches involving complicated architectural choices and meta-learning. We further extend prototypical networks to zero-shot learning and achieve state-of-the-art results on the CU-Birds dataset.

Pairwise clustering, in general, partitions a set of items via a known similarity function. In our treatment, clustering is modeled as a transductive prediction problem. Thus rather than beginning with a known similarity function, the function instead is hidden and the learner only receives a random sample consisting of a subset of the pairwise similarities. An additional set of pairwise side-information may be given to the learner, which then determines the inductive bias of our algorithms. We measure performance not based on the recovery of the hidden similarity function, but instead on how well we classify each item. We give tight bounds on the number of misclassifications. We provide two algorithms. The first algorithm SACA is a simple agglomerative clustering algorithm which runs in near linear time, and which serves as a baseline for our analyses. Whereas the second algorithm, RGCA, enables the incorporation of side-information which may lead to improved bounds at the cost of a longer running time.

Clustering is an unsupervised learning problem that aims to partition unlabelled data points into groups with similar features. Traditional clustering algorithms provide limited insight into the groups they find as their main focus is accuracy and not the interpretability of the group assignments. This has spurred a recent line of work on explainable machine learning for clustering. In this paper we focus on the cluster description problem where, given a dataset and its partition into clusters, the task is to explain the clusters. We introduce a new approach to explain clusters by constructing polyhedra around each cluster while minimizing either the complexity of the resulting polyhedra or the number of features used in the description. We formulate the cluster description problem as an integer program and present a column generation approach to search over an exponential number of candidate half-spaces that can be used to build the polyhedra. To deal with large datasets, we introduce a novel grouping scheme that first forms smaller groups of data points and then builds the polyhedra around the grouped data, a strategy which out-performs simply sub-sampling data. Compared to state of the art cluster description algorithms, our approach is able to achieve competitive interpretability with improved description accuracy.

Clustering is a NP-hard problem. Thus, no optimal algorithm exists, heuristics are applied to cluster the data. Heuristics can be very resource-intensive, if not applied properly. For substantially large data sets computational efficiencies can be achieved by reducing the input space if a minimal loss of information can be achieved. Clustering algorithms, in general, face two common problems: 1) these converge to different settings with different initial conditions and; 2) the number of clusters has to be arbitrarily decided beforehand. This problem has become critical in the realm of big data. Recently, clustering algorithms have emerged which can speedup computations using parallel processing over the grid but face the aforementioned problems. Goals: Our goals are to find methods to cluster data which: 1) guarantee convergence to the same settings irrespective of the initial conditions; 2) eliminate the need to establish the number of clusters beforehand, and 3) can be applied to cluster large datasets. Methods: We introduce a method that combines probabilistic and combinatorial clustering methods to produce repeatable and compact clusters that are not sensitive to initial conditions. This method harnesses the power of k-means (a combinatorial clustering method) to cluster/partition very large dimensional datasets and uses the Gaussian Mixture Model (a probabilistic clustering method) to validate the k-means partitions. Results: We show that this method produces very compact clusters that are not sensitive to initial conditions. This method can be used to identify the most 'separable' set in a dataset which increases the 'clusterability' of a dataset. This method also eliminates the need to specify the number of clusters in advance.

New Intent Discovery (NID) aims to recognize known and infer new intent categories with the help of limited labeled and large-scale unlabeled data. The task is addressed as a feature-clustering problem and recent studies augment instance representation. However, existing methods fail to capture cluster-friendly representations, since they show less capability to effectively control and coordinate within-cluster and between-cluster distances. Tailored to the NID problem, we propose a Robust and Adaptive Prototypical learning (RAP) framework for globally distinct decision boundaries for both known and new intent categories. Specifically, a robust prototypical attracting learning (RPAL) method is designed to compel instances to gravitate toward their corresponding prototype, achieving greater within-cluster compactness. To attain larger between-cluster separation, another adaptive prototypical dispersing learning (APDL) method is devised to maximize the between-cluster distance from the prototype-to-prototype perspective. Experimental results evaluated on three challenging benchmarks (CLINC, BANKING, and StackOverflow) of our method with better cluster-friendly representation demonstrate that RAP brings in substantial improvements over the current state-of-the-art methods (even large language model) by a large margin (average +5.5% improvement).

Generalized category discovery (GCD) is a pragmatic but underexplored problem, which requires models to automatically cluster and discover novel categories by leveraging the labeled samples from old classes. The challenge is that unlabeled data contain both old and new classes. Early works leveraging pseudo-labeling with parametric classifiers handle old and new classes separately, which brings about imbalanced accuracy between them. Recent methods employing contrastive learning neglect potential positives and are decoupled from the clustering objective, leading to biased representations and sub-optimal results. To address these issues, we introduce a unified and unbiased prototype learning framework, namely ProtoGCD, wherein old and new classes are modeled with joint prototypes and unified learning objectives, {enabling unified modeling between old and new classes}. Specifically, we propose a dual-level adaptive pseudo-labeling mechanism to mitigate confirmation bias, together with two regularization terms to collectively help learn more suitable representations for GCD. Moreover, for practical considerations, we devise a criterion to estimate the number of new classes. Furthermore, we extend ProtoGCD to detect unseen outliers, achieving task-level unification. Comprehensive experiments show that ProtoGCD achieves state-of-the-art performance on both generic and fine-grained datasets. The code is available at https://github.com/mashijie1028/ProtoGCD.

Dataset summarisation is a fruitful approach to dataset inspection. However, when applied to a single dataset the discovery of visual concepts is restricted to those most prominent. We argue that a comparative approach can expand upon this paradigm to enable richer forms of dataset inspection that go beyond the most prominent concepts. To enable dataset comparison we present a module that learns concept-level prototypes across datasets. We leverage self-supervised learning to discover these prototypes without supervision, and we demonstrate the benefits of our approach in two case-studies. Our findings show that dataset comparison extends dataset inspection and we hope to encourage more works in this direction. Code and usage instructions available at https://github.com/Nanne/ProtoSim

Prototype-based federated learning has emerged as a promising approach that shares lightweight prototypes to transfer knowledge among clients with data heterogeneity in a model-agnostic manner. However, existing methods often collect prototypes directly from local models, which inevitably introduce inconsistencies into representation learning due to the biased data distributions and differing model architectures among clients. In this paper, we identify that both statistical and model heterogeneity create a vicious cycle of representation inconsistency, classifier divergence, and skewed prototype alignment, which negatively impacts the performance of clients. To break the vicious cycle, we propose a novel framework named Federated Learning via Semantic Anchors (FedSA) to decouple the generation of prototypes from local representation learning. We introduce a novel perspective that uses simple yet effective semantic anchors serving as prototypes to guide local models in learning consistent representations. By incorporating semantic anchors, we further propose anchor-based regularization with margin-enhanced contrastive learning and anchor-based classifier calibration to correct feature extractors and calibrate classifiers across clients, achieving intra-class compactness and inter-class separability of prototypes while ensuring consistent decision boundaries. We then update the semantic anchors with these consistent and discriminative prototypes, which iteratively encourage clients to collaboratively learn a unified data representation with robust generalization. Extensive experiments under both statistical and model heterogeneity settings show that FedSA significantly outperforms existing prototype-based FL methods on various classification tasks.

In this paper, we address the problem of generalized category discovery (GCD), \ie, given a set of images where part of them are labelled and the rest are not, the task is to automatically cluster the images in the unlabelled data, leveraging the information from the labelled data, while the unlabelled data contain images from the labelled classes and also new ones. GCD is similar to semi-supervised learning (SSL) but is more realistic and challenging, as SSL assumes all the unlabelled images are from the same classes as the labelled ones. We also do not assume the class number in the unlabelled data is known a-priori, making the GCD problem even harder. To tackle the problem of GCD without knowing the class number, we propose an EM-like framework that alternates between representation learning and class number estimation. We propose a semi-supervised variant of the Gaussian Mixture Model (GMM) with a stochastic splitting and merging mechanism to dynamically determine the prototypes by examining the cluster compactness and separability. With these prototypes, we leverage prototypical contrastive learning for representation learning on the partially labelled data subject to the constraints imposed by the labelled data. Our framework alternates between these two steps until convergence. The cluster assignment for an unlabelled instance can then be retrieved by identifying its nearest prototype. We comprehensively evaluate our framework on both generic image classification datasets and challenging fine-grained object recognition datasets, achieving state-of-the-art performance.

The problem of Novel Class Discovery (NCD) consists in extracting knowledge from a labeled set of known classes to accurately partition an unlabeled set of novel classes. While NCD has recently received a lot of attention from the community, it is often solved on computer vision problems and under unrealistic conditions. In particular, the number of novel classes is usually assumed to be known in advance, and their labels are sometimes used to tune hyperparameters. Methods that rely on these assumptions are not applicable in real-world scenarios. In this work, we focus on solving NCD in tabular data when no prior knowledge of the novel classes is available. To this end, we propose to tune the hyperparameters of NCD methods by adapting the k-fold cross-validation process and hiding some of the known classes in each fold. Since we have found that methods with too many hyperparameters are likely to overfit these hidden classes, we define a simple deep NCD model. This method is composed of only the essential elements necessary for the NCD problem and performs impressively well under realistic conditions. Furthermore, we find that the latent space of this method can be used to reliably estimate the number of novel classes. Additionally, we adapt two unsupervised clustering algorithms (k-means and Spectral Clustering) to leverage the knowledge of the known classes. Extensive experiments are conducted on 7 tabular datasets and demonstrate the effectiveness of the proposed method and hyperparameter tuning process, and show that the NCD problem can be solved without relying on knowledge from the novel classes.

Prototypical part network (ProtoPNet) methods have been designed to achieve interpretable classification by associating predictions with a set of training prototypes, which we refer to as trivial prototypes because they are trained to lie far from the classification boundary in the feature space. Note that it is possible to make an analogy between ProtoPNet and support vector machine (SVM) given that the classification from both methods relies on computing similarity with a set of training points (i.e., trivial prototypes in ProtoPNet, and support vectors in SVM). However, while trivial prototypes are located far from the classification boundary, support vectors are located close to this boundary, and we argue that this discrepancy with the well-established SVM theory can result in ProtoPNet models with inferior classification accuracy. In this paper, we aim to improve the classification of ProtoPNet with a new method to learn support prototypes that lie near the classification boundary in the feature space, as suggested by the SVM theory. In addition, we target the improvement of classification results with a new model, named ST-ProtoPNet, which exploits our support prototypes and the trivial prototypes to provide more effective classification. Experimental results on CUB-200-2011, Stanford Cars, and Stanford Dogs datasets demonstrate that ST-ProtoPNet achieves state-of-the-art classification accuracy and interpretability results. We also show that the proposed support prototypes tend to be better localised in the object of interest rather than in the background region.

We investigate a general formulation for clustering and transductive few-shot learning, which integrates prototype-based objectives, Laplacian regularization and supervision constraints from a few labeled data points. We propose a concave-convex relaxation of the problem, and derive a computationally efficient block-coordinate bound optimizer, with convergence guarantee. At each iteration,our optimizer computes independent (parallel) updates for each point-to-cluster assignment. Therefore, it could be trivially distributed for large-scale clustering and few-shot tasks. Furthermore, we provides a thorough convergence analysis based on point-to-set maps. Were port comprehensive clustering and few-shot learning experiments over various data sets, showing that our method yields competitive performances, in term of accuracy and optimization quality, while scaling up to large problems. Using standard training on the base classes, without resorting to complex meta-learning and episodic-training strategies, our approach outperforms state-of-the-art few-shot methods by significant margins, across various models, settings and data sets. Surprisingly, we found that even standard clustering procedures (e.g., K-means), which correspond to particular, non-regularized cases of our general model, already achieve competitive performances in comparison to the state-of-the-art in few-shot learning. These surprising results point to the limitations of the current few-shot benchmarks, and question the viability of a large body of convoluted few-shot learning techniques in the recent literature.

Out-of-distribution (OOD) detection aims to detect testing samples far away from the in-distribution (ID) training data, which is crucial for the safe deployment of machine learning models in the real world. Distance-based OOD detection methods have emerged with enhanced deep representation learning. They identify unseen OOD samples by measuring their distances from ID class centroids or prototypes. However, existing approaches learn the representation relying on oversimplified data assumptions, e.g, modeling ID data of each class with one centroid class prototype or using loss functions not designed for OOD detection, which overlook the natural diversities within the data. Naively enforcing data samples of each class to be compact around only one prototype leads to inadequate modeling of realistic data and limited performance. To tackle these issues, we propose PrototypicAl Learning with a Mixture of prototypes (PALM) which models each class with multiple prototypes to capture the sample diversities, and learns more faithful and compact samples embeddings to enhance OOD detection. Our method automatically identifies and dynamically updates prototypes, assigning each sample to a subset of prototypes via reciprocal neighbor soft assignment weights. PALM optimizes a maximum likelihood estimation (MLE) loss to encourage the sample embeddings to be compact around the associated prototypes, as well as a contrastive loss on all prototypes to enhance intra-class compactness and inter-class discrimination at the prototype level. Moreover, the automatic estimation of prototypes enables our approach to be extended to the challenging OOD detection task with unlabelled ID data. Extensive experiments demonstrate the superiority of PALM, achieving state-of-the-art average AUROC performance of 93.82 on the challenging CIFAR-100 benchmark. Code is available at https://github.com/jeff024/PALM.

Template mining is one of the foundational tasks to support log analysis, which supports the diagnosis and troubleshooting of large scale Web applications. This paper develops a human-in-the-loop template mining framework to support interactive log analysis, which is highly desirable in real-world diagnosis or troubleshooting of Web applications but yet previous template mining algorithms fails to support it. We formulate three types of light-weight user feedbacks and based on them we design three atomic human-in-the-loop template mining algorithms. We derive mild conditions under which the outputs of our proposed algorithms are provably correct. We also derive upper bounds on the computational complexity and query complexity of each algorithm. We demonstrate the versatility of our proposed algorithms by combining them to improve the template mining accuracy of five representative algorithms over sixteen widely used benchmark datasets.

Graph mining workloads aim to extract structural properties of a graph by exploring its subgraph structures. General purpose graph mining systems provide a generic runtime to explore subgraph structures of interest with the help of user-defined functions that guide the overall exploration process. However, the state-of-the-art graph mining systems remain largely oblivious to the shape (or pattern) of the subgraphs that they mine. This causes them to: (a) explore unnecessary subgraphs; (b) perform expensive computations on the explored subgraphs; and, (c) hold intermediate partial subgraphs in memory; all of which affect their overall performance. Furthermore, their programming models are often tied to their underlying exploration strategies, which makes it difficult for domain users to express complex mining tasks. In this paper, we develop Peregrine, a pattern-aware graph mining system that directly explores the subgraphs of interest while avoiding exploration of unnecessary subgraphs, and simultaneously bypassing expensive computations throughout the mining process. We design a pattern-based programming model that treats "graph patterns" as first class constructs and enables Peregrine to extract the semantics of patterns, which it uses to guide its exploration. Our evaluation shows that Peregrine outperforms state-of-the-art distributed and single machine graph mining systems, and scales to complex mining tasks on larger graphs, while retaining simplicity and expressivity with its "pattern-first" programming approach.

Local graph clustering methods aim to detect small clusters in very large graphs without the need to process the whole graph. They are fundamental and scalable tools for a wide range of tasks such as local community detection, node ranking and node embedding. While prior work on local graph clustering mainly focuses on graphs without node attributes, modern real-world graph datasets typically come with node attributes that provide valuable additional information. We present a simple local graph clustering algorithm for graphs with node attributes, based on the idea of diffusing mass locally in the graph while accounting for both structural and attribute proximities. Using high-dimensional concentration results, we provide statistical guarantees on the performance of the algorithm for the recovery of a target cluster with a single seed node. We give conditions under which a target cluster generated from a fairly general contextual random graph model, which includes both the stochastic block model and the planted cluster model as special cases, can be fully recovered with bounded false positives. Empirically, we validate all theoretical claims using synthetic data, and we show that incorporating node attributes leads to superior local clustering performances using real-world graph datasets.

Clustering is a fundamental building block of modern statistical analysis pipelines. Fair clustering has seen much attention from the machine learning community in recent years. We are some of the first to study fairness in the context of hierarchical clustering, after the results of Ahmadian et al. from NeurIPS in 2020. We evaluate our results using Dasgupta's cost function, perhaps one of the most prevalent theoretical metrics for hierarchical clustering evaluation. Our work vastly improves the previous O(n^{5/6}polylog(n)) fair approximation for cost to a near polylogarithmic O(n^delta polylog(n)) fair approximation for any constant deltain(0,1). This result establishes a cost-fairness tradeoff and extends to broader fairness constraints than the previous work. We also show how to alter existing hierarchical clusterings to guarantee fairness and cluster balance across any level in the hierarchy.

Self-supervised features are the cornerstone of modern machine learning systems. They are typically pre-trained on data collections whose construction and curation typically require extensive human effort. This manual process has some limitations similar to those encountered in supervised learning, e.g., the crowd-sourced selection of data is costly and time-consuming, preventing scaling the dataset size. In this work, we consider the problem of automatic curation of high-quality datasets for self-supervised pre-training. We posit that such datasets should be large, diverse and balanced, and propose a clustering-based approach for building ones satisfying all these criteria. Our method involves successive and hierarchical applications of k-means on a large and diverse data repository to obtain clusters that distribute uniformly among data concepts, followed by a hierarchical, balanced sampling step from these clusters. Extensive experiments on three different data domains including web-based images, satellite images and text show that features trained on our automatically curated datasets outperform those trained on uncurated data while being on par or better than ones trained on manually curated data.

We introduce a pattern mining framework that operates on semi-structured datasets and exploits the dichotomy between outcomes. Our approach takes advantage of constraint reasoning to find sequential patterns that occur frequently and exhibit desired properties. This allows the creation of novel pattern embeddings that are useful for knowledge extraction and predictive modeling. Finally, we present an application on customer intent prediction from digital clickstream data. Overall, we show that pattern embeddings play an integrator role between semi-structured data and machine learning models, improve the performance of the downstream task and retain interpretability.

Novel Class Discovery (NCD) is a growing field where we are given during training a labeled set of known classes and an unlabeled set of different classes that must be discovered. In recent years, many methods have been proposed to address this problem, and the field has begun to mature. In this paper, we provide a comprehensive survey of the state-of-the-art NCD methods. We start by formally defining the NCD problem and introducing important notions. We then give an overview of the different families of approaches, organized by the way they transfer knowledge from the labeled set to the unlabeled set. We find that they either learn in two stages, by first extracting knowledge from the labeled data only and then applying it to the unlabeled data, or in one stage by conjointly learning on both sets. For each family, we describe their general principle and detail a few representative methods. Then, we briefly introduce some new related tasks inspired by the increasing number of NCD works. We also present some common tools and techniques used in NCD, such as pseudo labeling, self-supervised learning and contrastive learning. Finally, to help readers unfamiliar with the NCD problem differentiate it from other closely related domains, we summarize some of the closest areas of research and discuss their main differences.

Tabular biomedical data poses challenges in machine learning because it is often high-dimensional and typically low-sample-size (HDLSS). Previous research has attempted to address these challenges via local feature selection, but existing approaches often fail to achieve optimal performance due to their limitation in identifying globally important features and their susceptibility to the co-adaptation problem. In this paper, we propose ProtoGate, a prototype-based neural model for feature selection on HDLSS data. ProtoGate first selects instance-wise features via adaptively balancing global and local feature selection. Furthermore, ProtoGate employs a non-parametric prototype-based prediction mechanism to tackle the co-adaptation problem, ensuring the feature selection results and predictions are consistent with underlying data clusters. We conduct comprehensive experiments to evaluate the performance and interpretability of ProtoGate on synthetic and real-world datasets. The results show that ProtoGate generally outperforms state-of-the-art methods in prediction accuracy by a clear margin while providing high-fidelity feature selection and explainable predictions. Code is available at https://github.com/SilenceX12138/ProtoGate.

Many clustering schemes are defined by optimizing an objective function defined on the partitions of the underlying set of a finite metric space. In this paper, we construct a framework for studying what happens when we instead impose various structural conditions on the clustering schemes, under the general heading of functoriality. Functoriality refers to the idea that one should be able to compare the results of clustering algorithms as one varies the data set, for example by adding points or by applying functions to it. We show that within this framework, one can prove a theorems analogous to one of J. Kleinberg, in which for example one obtains an existence and uniqueness theorem instead of a non-existence result. We obtain a full classification of all clustering schemes satisfying a condition we refer to as excisiveness. The classification can be changed by varying the notion of maps of finite metric spaces. The conditions occur naturally when one considers clustering as the statistical version of the geometric notion of connected components. By varying the degree of functoriality that one requires from the schemes it is possible to construct richer families of clustering schemes that exhibit sensitivity to density.

Object-centric architectures usually apply a differentiable module to the entire feature map to decompose it into sets of entity representations called slots. Some of these methods structurally resemble clustering algorithms, where the cluster's center in latent space serves as a slot representation. Slot Attention is an example of such a method, acting as a learnable analog of the soft k-means algorithm. Our work employs a learnable clustering method based on the Gaussian Mixture Model. Unlike other approaches, we represent slots not only as centers of clusters but also incorporate information about the distance between clusters and assigned vectors, leading to more expressive slot representations. Our experiments demonstrate that using this approach instead of Slot Attention improves performance in object-centric scenarios, achieving state-of-the-art results in the set property prediction task.

In the real world, the frequency of occurrence of objects is naturally skewed forming long-tail class distributions, which results in poor performance on the statistically rare classes. A promising solution is to mine tail-class examples to balance the training dataset. However, mining tail-class examples is a very challenging task. For instance, most of the otherwise successful uncertainty-based mining approaches struggle due to distortion of class probabilities resulting from skewness in data. In this work, we propose an effective, yet simple, approach to overcome these challenges. Our framework enhances the subdued tail-class activations and, thereafter, uses a one-class data-centric approach to effectively identify tail-class examples. We carry out an exhaustive evaluation of our framework on three datasets spanning over two computer vision tasks. Substantial improvements in the minority-class mining and fine-tuned model's performance strongly corroborate the value of our proposed solution.

We study the data selection problem, whose aim is to select a small representative subset of data that can be used to efficiently train a machine learning model. We present a new data selection approach based on k-means clustering and sensitivity sampling. Assuming access to an embedding representation of the data with respect to which the model loss is H\"older continuous, our approach provably allows selecting a set of ``typical'' k + 1/varepsilon^2 elements whose average loss corresponds to the average loss of the whole dataset, up to a multiplicative (1pmvarepsilon) factor and an additive varepsilon lambda Phi_k, where Phi_k represents the k-means cost for the input embeddings and lambda is the H\"older constant. We furthermore demonstrate the performance and scalability of our approach on fine-tuning foundation models and show that it outperforms state-of-the-art methods. We also show how it can be applied on linear regression, leading to a new sampling strategy that surprisingly matches the performances of leverage score sampling, while being conceptually simpler and more scalable.

Prototype-based classification learning methods are known to be inherently interpretable. However, this paradigm suffers from major limitations compared to deep models, such as lower performance. This led to the development of the so-called deep Prototype-Based Networks (PBNs), also known as prototypical parts models. In this work, we analyze these models with respect to different properties, including interpretability. In particular, we focus on the Classification-by-Components (CBC) approach, which uses a probabilistic model to ensure interpretability and can be used as a shallow or deep architecture. We show that this model has several shortcomings, like creating contradicting explanations. Based on these findings, we propose an extension of CBC that solves these issues. Moreover, we prove that this extension has robustness guarantees and derive a loss that optimizes robustness. Additionally, our analysis shows that most (deep) PBNs are related to (deep) RBF classifiers, which implies that our robustness guarantees generalize to shallow RBF classifiers. The empirical evaluation demonstrates that our deep PBN yields state-of-the-art classification accuracy on different benchmarks while resolving the interpretability shortcomings of other approaches. Further, our shallow PBN variant outperforms other shallow PBNs while being inherently interpretable and exhibiting provable robustness guarantees.

Despite the growing popularity of explainable and interpretable machine learning, there is still surprisingly limited work on inherently interpretable clustering methods. Recently, there has been a surge of interest in explaining the classic k-means algorithm, leading to efficient algorithms that approximate k-means clusters using axis-aligned decision trees. However, interpretable variants of k-means have limited applicability in practice, where more flexible clustering methods are often needed to obtain useful partitions of the data. In this work, we investigate interpretable kernel clustering, and propose algorithms that construct decision trees to approximate the partitions induced by kernel k-means, a nonlinear extension of k-means. We further build on previous work on explainable k-means and demonstrate how a suitable choice of features allows preserving interpretability without sacrificing approximation guarantees on the interpretable model.

Organizing unstructured image collections into semantic clusters is a long-standing challenge. Traditional deep clustering techniques address this by producing a single data partition, whereas multiple clustering methods uncover diverse alternative partitions-but only when users predefine the clustering criteria. Yet expecting users to specify such criteria a priori for large, unfamiliar datasets is unrealistic. In this work, we introduce the task of Open-ended Semantic Multiple Clustering (OpenSMC), which aims to automatically discover clustering criteria from large, unstructured image collections, revealing interpretable substructures without human input. Our framework, X-Cluster: eXploratory Clustering, treats text as a reasoning proxy: it concurrently scans the entire image collection, proposes candidate criteria in natural language, and groups images into meaningful clusters per criterion. To evaluate progress, we release COCO-4c and Food-4c benchmarks, each annotated with four grouping criteria. Experiments show that X-Cluster effectively reveals meaningful partitions and enables downstream applications such as bias discovery and social media image popularity analysis. We will open-source code and data to encourage reproducibility and further research.

Universal domain adaptation aims to align the classes and reduce the feature gap between the same category of the source and target domains. The target private category is set as the unknown class during the adaptation process, as it is not included in the source domain. However, most existing methods overlook the intra-class structure within a category, especially in cases where there exists significant concept shift between the samples belonging to the same category. When samples with large concept shift are forced to be pushed together, it may negatively affect the adaptation performance. Moreover, from the interpretability aspect, it is unreasonable to align visual features with significant differences, such as fighter jets and civil aircraft, into the same category. Unfortunately, due to such semantic ambiguity and annotation cost, categories are not always classified in detail, making it difficult for the model to perform precise adaptation. To address these issues, we propose a novel Memory-Assisted Sub-Prototype Mining (MemSPM) method that can learn the differences between samples belonging to the same category and mine sub-classes when there exists significant concept shift between them. By doing so, our model learns a more reasonable feature space that enhances the transferability and reflects the inherent differences among samples annotated as the same category. We evaluate the effectiveness of our MemSPM method over multiple scenarios, including UniDA, OSDA, and PDA. Our method achieves state-of-the-art performance on four benchmarks in most cases.

We introduce fast algorithms for correlation clustering with respect to the Min Max objective that provide constant factor approximations on complete graphs. Our algorithms are the first purely combinatorial approximation algorithms for this problem. We construct a novel semi-metric on the set of vertices, which we call the correlation metric, that indicates to our clustering algorithms whether pairs of nodes should be in the same cluster. The paper demonstrates empirically that, compared to prior work, our algorithms sacrifice little in the objective quality to obtain significantly better run-time. Moreover, our algorithms scale to larger networks that are effectively intractable for known algorithms.

We present a detailed theoretical and computational analysis of the Watset meta-algorithm for fuzzy graph clustering, which has been found to be widely applicable in a variety of domains. This algorithm creates an intermediate representation of the input graph that reflects the "ambiguity" of its nodes. Then, it uses hard clustering to discover clusters in this "disambiguated" intermediate graph. After outlining the approach and analyzing its computational complexity, we demonstrate that Watset shows competitive results in three applications: unsupervised synset induction from a synonymy graph, unsupervised semantic frame induction from dependency triples, and unsupervised semantic class induction from a distributional thesaurus. Our algorithm is generic and can be also applied to other networks of linguistic data.

Clustering aims to group unlabelled samples based on their similarities. It has become a significant tool for the analysis of high-dimensional data. However, most of the clustering methods merely generate pseudo labels and thus are unable to simultaneously present the similarities between different clusters and outliers. This paper proposes a new framework called High-dimensional Clustering onto Hamiltonian Cycle (HCHC) to solve the above problems. First, HCHC combines global structure with local structure in one objective function for deep clustering, improving the labels as relative probabilities, to mine the similarities between different clusters while keeping the local structure in each cluster. Then, the anchors of different clusters are sorted on the optimal Hamiltonian cycle generated by the cluster similarities and mapped on the circumference of a circle. Finally, a sample with a higher probability of a cluster will be mapped closer to the corresponding anchor. In this way, our framework allows us to appreciate three aspects visually and simultaneously - clusters (formed by samples with high probabilities), cluster similarities (represented as circular distances), and outliers (recognized as dots far away from all clusters). The experiments illustrate the superiority of HCHC.

In this paper, we study two challenging problems in explainable AI (XAI) and data clustering. The first is how to directly design a neural network with inherent interpretability, rather than giving post-hoc explanations of a black-box model. The second is implementing discrete k-means with a differentiable neural network that embraces the advantages of parallel computing, online clustering, and clustering-favorable representation learning. To address these two challenges, we design a novel neural network, which is a differentiable reformulation of the vanilla k-means, called inTerpretable nEuraL cLustering (TELL). Our contributions are threefold. First, to the best of our knowledge, most existing XAI works focus on supervised learning paradigms. This work is one of the few XAI studies on unsupervised learning, in particular, data clustering. Second, TELL is an interpretable, or the so-called intrinsically explainable and transparent model. In contrast, most existing XAI studies resort to various means for understanding a black-box model with post-hoc explanations. Third, from the view of data clustering, TELL possesses many properties highly desired by k-means, including but not limited to online clustering, plug-and-play module, parallel computing, and provable convergence. Extensive experiments show that our method achieves superior performance comparing with 14 clustering approaches on three challenging data sets. The source code could be accessed at www.pengxi.me.

Time series clustering promises to uncover hidden structural patterns in data with applications across healthcare, finance, industrial systems, and other critical domains. However, without validated ground truth information, researchers cannot objectively assess clustering quality or determine whether poor results stem from absent structures in the data, algorithmic limitations, or inappropriate validation methods, raising the question whether clustering is "more art than science" (Guyon et al., 2009). To address these challenges, we introduce CSTS (Correlation Structures in Time Series), a synthetic benchmark for evaluating the discovery of correlation structures in multivariate time series data. CSTS provides a clean benchmark that enables researchers to isolate and identify specific causes of clustering failures by differentiating between correlation structure deterioration and limitations of clustering algorithms and validation methods. Our contributions are: (1) a comprehensive benchmark for correlation structure discovery with distinct correlation structures, systematically varied data conditions, established performance thresholds, and recommended evaluation protocols; (2) empirical validation of correlation structure preservation showing moderate distortion from downsampling and minimal effects from distribution shifts and sparsification; and (3) an extensible data generation framework enabling structure-first clustering evaluation. A case study demonstrates CSTS's practical utility by identifying an algorithm's previously undocumented sensitivity to non-normal distributions, illustrating how the benchmark enables precise diagnosis of methodological limitations. CSTS advances rigorous evaluation standards for correlation-based time series clustering.

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.

Clustering is central to many data-driven application domains and has been studied extensively in terms of distance functions and grouping algorithms. Relatively little work has focused on learning representations for clustering. In this paper, we propose Deep Embedded Clustering (DEC), a method that simultaneously learns feature representations and cluster assignments using deep neural networks. DEC learns a mapping from the data space to a lower-dimensional feature space in which it iteratively optimizes a clustering objective. Our experimental evaluations on image and text corpora show significant improvement over state-of-the-art methods.

Discovering novel concepts in unlabelled datasets and in a continuous manner is an important desideratum of lifelong learners. In the literature such problems have been partially addressed under very restricted settings, where novel classes are learned by jointly accessing a related labelled set (e.g., NCD) or by leveraging only a supervisedly pre-trained model (e.g., class-iNCD). In this work we challenge the status quo in class-iNCD and propose a learning paradigm where class discovery occurs continuously and truly unsupervisedly, without needing any related labelled set. In detail, we propose to exploit the richer priors from strong self-supervised pre-trained models (PTM). To this end, we propose simple baselines, composed of a frozen PTM backbone and a learnable linear classifier, that are not only simple to implement but also resilient under longer learning scenarios. We conduct extensive empirical evaluation on a multitude of benchmarks and show the effectiveness of our proposed baselines when compared with sophisticated state-of-the-art methods. The code is open source.

In order to properly train a machine learning model, data must be properly collected. To guarantee a proper data collection, verifying that the collected data set holds certain properties is a possible solution. For example, guaranteeing that the data set contains samples across the whole input space, or that the data set is balanced w.r.t. different classes. We present a formal approach for verifying a set of arbitrarily stated properties over a data set. The proposed approach relies on the transformation of the data set into a first order logic formula, which can be later verified w.r.t. the different properties also stated in the same logic. A prototype tool, which uses the z3 solver, has been developed; the prototype can take as an input a set of properties stated in a formal language and formally verify a given data set w.r.t. to the given set of properties. Preliminary experimental results show the feasibility and performance of the proposed approach, and furthermore the flexibility for expressing properties of interest.

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.

Tangles were originally introduced as a concept to formalize regions of high connectivity in graphs. In recent years, they have also been discovered as a link between structural graph theory and data science: when interpreting similarity in data sets as connectivity between points, finding clusters in the data essentially amounts to finding tangles in the underlying graphs. This paper further explores the potential of tangles in data sets as a means for a formal study of clusters. Real-world data often follow a normal distribution. Accounting for this, we develop a quantitative theory of tangles in data sets drawn from Gaussian mixtures. To this end, we equip the data with a graph structure that models similarity between the points and allows us to apply tangle theory to the data. We provide explicit conditions under which tangles associated with the marginal Gaussian distributions exist asymptotically almost surely. This can be considered as a sufficient formal criterion for the separabability of clusters in the data.

Part-prototype networks (e.g., ProtoPNet, ProtoTree and ProtoPool) have attracted broad research interest for their intrinsic interpretability and comparable accuracy to non-interpretable counterparts. However, recent works find that the interpretability from prototypes is fragile, due to the semantic gap between the similarities in the feature space and that in the input space. In this work, we strive to address this challenge by making the first attempt to quantitatively and objectively evaluate the interpretability of the part-prototype networks. Specifically, we propose two evaluation metrics, termed as consistency score and stability score, to evaluate the explanation consistency across images and the explanation robustness against perturbations, respectively, both of which are essential for explanations taken into practice. Furthermore, we propose an elaborated part-prototype network with a shallow-deep feature alignment (SDFA) module and a score aggregation (SA) module to improve the interpretability of prototypes. We conduct systematical evaluation experiments and provide substantial discussions to uncover the interpretability of existing part-prototype networks. Experiments on three benchmarks across nine architectures demonstrate that our model achieves significantly superior performance to the state of the art, in both the accuracy and interpretability. Codes are available at https://github.com/hqhQAQ/EvalProtoPNet.

This paper proposes a simple but effective graph-based agglomerative algorithm, for clustering high-dimensional data. We explore the different roles of two fundamental concepts in graph theory, indegree and outdegree, in the context of clustering. The average indegree reflects the density near a sample, and the average outdegree characterizes the local geometry around a sample. Based on such insights, we define the affinity measure of clusters via the product of average indegree and average outdegree. The product-based affinity makes our algorithm robust to noise. The algorithm has three main advantages: good performance, easy implementation, and high computational efficiency. We test the algorithm on two fundamental computer vision problems: image clustering and object matching. Extensive experiments demonstrate that it outperforms the state-of-the-arts in both applications.

Few-shot relation extraction with none-of-the-above (FsRE with NOTA) aims at predicting labels in few-shot scenarios with unknown classes. FsRE with NOTA is more challenging than the conventional few-shot relation extraction task, since the boundaries of unknown classes are complex and difficult to learn. Meta-learning based methods, especially prototype-based methods, are the mainstream solutions to this task. They obtain the classification boundary by learning the sample distribution of each class. However, their performance is limited because few-shot overfitting and NOTA boundary confusion lead to misclassification between known and unknown classes. To this end, we propose a novel framework based on Gaussian prototype and adaptive margin named GPAM for FsRE with NOTA, which includes three modules, semi-factual representation, GMM-prototype metric learning and decision boundary learning. The first two modules obtain better representations to solve the few-shot problem through debiased information enhancement and Gaussian space distance measurement. The third module learns more accurate classification boundaries and prototypes through adaptive margin and negative sampling. In the training procedure of GPAM, we use contrastive learning loss to comprehensively consider the effects of range and margin on the classification of known and unknown classes to ensure the model's stability and robustness. Sufficient experiments and ablations on the FewRel dataset show that GPAM surpasses previous prototype methods and achieves state-of-the-art performance.

Few-shot learning aims to transfer the knowledge acquired from training on a diverse set of tasks to unseen tasks from the same task distribution with a limited amount of labeled data. The underlying requirement for effective few-shot generalization is to learn a good representation of the task manifold. This becomes more difficult when only a limited number of tasks are available for training. In such a few-task few-shot setting, it is beneficial to explicitly preserve the local neighborhoods from the task manifold and exploit this to generate artificial tasks for training. To this end, we introduce the notion of interval bounds from the provably robust training literature to few-shot learning. The interval bounds are used to characterize neighborhoods around the training tasks. These neighborhoods can then be preserved by minimizing the distance between a task and its respective bounds. We then use a novel strategy to artificially form new tasks for training by interpolating between the available tasks and their respective interval bounds. We apply our framework to both model-agnostic meta-learning as well as prototype-based metric-learning paradigms. The efficacy of our proposed approach is evident from the improved performance on several datasets from diverse domains compared to current methods.

Experts advising decision-makers are likely to display expertise which varies as a function of the problem instance. In practice, this may lead to sub-optimal or discriminatory decisions against minority cases. In this work we model such changes in depth and breadth of knowledge as a partitioning of the problem space into regions of differing expertise. We provide here new algorithms that explicitly consider and adapt to the relationship between problem instances and experts' knowledge. We first propose and highlight the drawbacks of a naive approach based on nearest neighbor queries. To address these drawbacks we then introduce a novel algorithm - expertise trees - that constructs decision trees enabling the learner to select appropriate models. We provide theoretical insights and empirically validate the improved performance of our novel approach on a range of problems for which existing methods proved to be inadequate.

Document clustering and topic modeling are two closely related tasks which can mutually benefit each other. Topic modeling can project documents into a topic space which facilitates effective document clustering. Cluster labels discovered by document clustering can be incorporated into topic models to extract local topics specific to each cluster and global topics shared by all clusters. In this paper, we propose a multi-grain clustering topic model (MGCTM) which integrates document clustering and topic modeling into a unified framework and jointly performs the two tasks to achieve the overall best performance. Our model tightly couples two components: a mixture component used for discovering latent groups in document collection and a topic model component used for mining multi-grain topics including local topics specific to each cluster and global topics shared across clusters.We employ variational inference to approximate the posterior of hidden variables and learn model parameters. Experiments on two datasets demonstrate the effectiveness of our model.

Text clustering remains valuable in real-world applications where manual labeling is cost-prohibitive. It facilitates efficient organization and analysis of information by grouping similar texts based on their representations. However, implementing this approach necessitates fine-tuned embedders for downstream data and sophisticated similarity metrics. To address this issue, this study presents a novel framework for text clustering that effectively leverages the in-context learning capacity of Large Language Models (LLMs). Instead of fine-tuning embedders, we propose to transform the text clustering into a classification task via LLM. First, we prompt LLM to generate potential labels for a given dataset. Second, after integrating similar labels generated by the LLM, we prompt the LLM to assign the most appropriate label to each sample in the dataset. Our framework has been experimentally proven to achieve comparable or superior performance to state-of-the-art clustering methods that employ embeddings, without requiring complex fine-tuning or clustering algorithms. We make our code available to the public for utilization at https://anonymous.4open.science/r/Text-Clustering-via-LLM-E500.

Visualizations for scattered data are used to make users understand certain attributes of their data by solving different tasks, e.g. correlation estimation, outlier detection, cluster separation. In this paper, we focus on the later task, and develop a technique that is aligned to human perception, that can be used to understand how human subjects perceive clusterings in scattered data and possibly optimize for better understanding. Cluster separation in scatterplots is a task that is typically tackled by widely used clustering techniques, such as for instance k-means or DBSCAN. However, as these algorithms are based on non-perceptual metrics, we can show in our experiments, that their output do not reflect human cluster perception. We propose a learning strategy which directly operates on scattered data. To learn perceptual cluster separation on this data, we crowdsourced a large scale dataset, consisting of 7,320 point-wise cluster affiliations for bivariate data, which has been labeled by 384 human crowd workers. Based on this data, we were able to train ClusterNet, a point-based deep learning model, trained to reflect human perception of cluster separability. In order to train ClusterNet on human annotated data, we use a PointNet++ architecture enabling inference on point clouds directly. In this work, we provide details on how we collected our dataset, report statistics of the resulting annotations, and investigate perceptual agreement of cluster separation for real-world data. We further report the training and evaluation protocol of ClusterNet and introduce a novel metric, that measures the accuracy between a clustering technique and a group of human annotators. Finally, we compare our approach against existing state-of-the-art clustering techniques and can show, that ClusterNet is able to generalize to unseen and out of scope data.

Formula alpha mining, which generates predictive signals from financial data, is critical for quantitative investment. Although various algorithmic approaches-such as genetic programming, reinforcement learning, and large language models-have significantly expanded the capacity for alpha discovery, systematic evaluation remains a key challenge. Existing evaluation metrics predominantly include backtesting and correlation-based measures. Backtesting is computationally intensive, inherently sequential, and sensitive to specific strategy parameters. Correlation-based metrics, though efficient, assess only predictive ability and overlook other crucial properties such as temporal stability, robustness, diversity, and interpretability. Additionally, the closed-source nature of most existing alpha mining models hinders reproducibility and slows progress in this field. To address these issues, we propose AlphaEval, a unified, parallelizable, and backtest-free evaluation framework for automated alpha mining models. AlphaEval assesses the overall quality of generated alphas along five complementary dimensions: predictive power, stability, robustness to market perturbations, financial logic, and diversity. Extensive experiments across representative alpha mining algorithms demonstrate that AlphaEval achieves evaluation consistency comparable to comprehensive backtesting, while providing more comprehensive insights and higher efficiency. Furthermore, AlphaEval effectively identifies superior alphas compared to traditional single-metric screening approaches. All implementations and evaluation tools are open-sourced to promote reproducibility and community engagement.

Clustering is a widely deployed unsupervised learning tool. Model-based clustering is a flexible framework to tackle data heterogeneity when the clusters have different shapes. Likelihood-based inference for mixture distributions often involves non-convex and high-dimensional objective functions, imposing difficult computational and statistical challenges. The classic expectation-maximization (EM) algorithm is a computationally thrifty iterative method that maximizes a surrogate function minorizing the log-likelihood of observed data in each iteration, which however suffers from bad local maxima even in the special case of the standard Gaussian mixture model with common isotropic covariance matrices. On the other hand, recent studies reveal that the unique global solution of a semidefinite programming (SDP) relaxed K-means achieves the information-theoretically sharp threshold for perfectly recovering the cluster labels under the standard Gaussian mixture model. In this paper, we extend the SDP approach to a general setting by integrating cluster labels as model parameters and propose an iterative likelihood adjusted SDP (iLA-SDP) method that directly maximizes the exact observed likelihood in the presence of data heterogeneity. By lifting the cluster assignment to group-specific membership matrices, iLA-SDP avoids centroids estimation -- a key feature that allows exact recovery under well-separateness of centroids without being trapped by their adversarial configurations. Thus iLA-SDP is less sensitive than EM to initialization and more stable on high-dimensional data. Our numeric experiments demonstrate that iLA-SDP can achieve lower mis-clustering errors over several widely used clustering methods including K-means, SDP and EM algorithms.

In Novel Class Discovery (NCD), the goal is to find new classes in an unlabeled set given a labeled set of known but different classes. While NCD has recently gained attention from the community, no framework has yet been proposed for heterogeneous tabular data, despite being a very common representation of data. In this paper, we propose TabularNCD, a new method for discovering novel classes in tabular data. We show a way to extract knowledge from already known classes to guide the discovery process of novel classes in the context of tabular data which contains heterogeneous variables. A part of this process is done by a new method for defining pseudo labels, and we follow recent findings in Multi-Task Learning to optimize a joint objective function. Our method demonstrates that NCD is not only applicable to images but also to heterogeneous tabular data. Extensive experiments are conducted to evaluate our method and demonstrate its effectiveness against 3 competitors on 7 diverse public classification datasets.

Can pretrained models generalize to new datasets without any retraining? We deploy pretrained image models on datasets they were not trained for, and investigate whether their embeddings form meaningful clusters. Our suite of benchmarking experiments use encoders pretrained solely on ImageNet-1k with either supervised or self-supervised training techniques, deployed on image datasets that were not seen during training, and clustered with conventional clustering algorithms. This evaluation provides new insights into the embeddings of self-supervised models, which prioritize different features to supervised models. Supervised encoders typically offer more utility than SSL encoders within the training domain, and vice-versa far outside of it, however, fine-tuned encoders demonstrate the opposite trend. Clustering provides a way to evaluate the utility of self-supervised learned representations orthogonal to existing methods such as kNN. Additionally, we find the silhouette score when measured in a UMAP-reduced space is highly correlated with clustering performance, and can therefore be used as a proxy for clustering performance on data with no ground truth labels. Our code implementation is available at https://github.com/scottclowe/zs-ssl-clustering/.

An approach to improve neural network interpretability is via clusterability, i.e., splitting a model into disjoint clusters that can be studied independently. We define a measure for clusterability and show that pre-trained models form highly enmeshed clusters via spectral graph clustering. We thus train models to be more modular using a "clusterability loss" function that encourages the formation of non-interacting clusters. Using automated interpretability techniques, we show that our method can help train models that are more modular and learn different, disjoint, and smaller circuits. We investigate CNNs trained on MNIST and CIFAR, small transformers trained on modular addition, and language models. Our approach provides a promising direction for training neural networks that learn simpler functions and are easier to interpret.

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.

The higher-order correlation clustering problem is an expressive model, and recently, local search heuristics have been proposed for several applications. Certifying optimality, however, is NP-hard and practically hampered already by the complexity of the problem statement. Here, we focus on establishing partial optimality conditions for the special case of complete graphs and cubic objective functions. In addition, we define and implement algorithms for testing these conditions and examine their effect numerically, on two datasets.

Anti-Money Laundering (AML) is a crucial task in ensuring the integrity of financial systems. One keychallenge in AML is identifying high-risk groups based on their behavior. Unsupervised learning, particularly clustering, is a promising solution for this task. However, the use of hundreds of features todescribe behavior results in a highdimensional dataset that negatively impacts clustering performance.In this paper, we investigate the effectiveness of combining clustering method agglomerative hierarchicalclustering with four dimensionality reduction techniques -Independent Component Analysis (ICA), andKernel Principal Component Analysis (KPCA), Singular Value Decomposition (SVD), Locality Preserving Projections (LPP)- to overcome the issue of high-dimensionality in AML data and improve clusteringresults. This study aims to provide insights into the most effective way of reducing the dimensionality ofAML data and enhance the accuracy of clustering-based AML systems. The experimental results demonstrate that KPCA outperforms other dimension reduction techniques when combined with agglomerativehierarchical clustering. This superiority is observed in the majority of situations, as confirmed by threedistinct validation indices.

Visual clustering is a common perceptual task in scatterplots that supports diverse analytics tasks (e.g., cluster identification). However, even with the same scatterplot, the ways of perceiving clusters (i.e., conducting visual clustering) can differ due to the differences among individuals and ambiguous cluster boundaries. Although such perceptual variability casts doubt on the reliability of data analysis based on visual clustering, we lack a systematic way to efficiently assess this variability. In this research, we study perceptual variability in conducting visual clustering, which we call Cluster Ambiguity. To this end, we introduce CLAMS, a data-driven visual quality measure for automatically predicting cluster ambiguity in monochrome scatterplots. We first conduct a qualitative study to identify key factors that affect the visual separation of clusters (e.g., proximity or size difference between clusters). Based on study findings, we deploy a regression module that estimates the human-judged separability of two clusters. Then, CLAMS predicts cluster ambiguity by analyzing the aggregated results of all pairwise separability between clusters that are generated by the module. CLAMS outperforms widely-used clustering techniques in predicting ground truth cluster ambiguity. Meanwhile, CLAMS exhibits performance on par with human annotators. We conclude our work by presenting two applications for optimizing and benchmarking data mining techniques using CLAMS. The interactive demo of CLAMS is available at clusterambiguity.dev.

Recently, peoples awareness of online purchases has significantly risen. This has given rise to online retail platforms and the need for a better understanding of customer purchasing behaviour. Retail companies are pressed with the need to deal with a high volume of customer purchases, which requires sophisticated approaches to perform more accurate and efficient customer segmentation. Customer segmentation is a marketing analytical tool that aids customer-centric service and thus enhances profitability. In this paper, we aim to develop a customer segmentation model to improve decision-making processes in the retail market industry. To achieve this, we employed a UK-based online retail dataset obtained from the UCI machine learning repository. The retail dataset consists of 541,909 customer records and eight features. Our study adopted the RFM (recency, frequency, and monetary) framework to quantify customer values. Thereafter, we compared several state-of-the-art (SOTA) clustering algorithms, namely, K-means clustering, the Gaussian mixture model (GMM), density-based spatial clustering of applications with noise (DBSCAN), agglomerative clustering, and balanced iterative reducing and clustering using hierarchies (BIRCH). The results showed the GMM outperformed other approaches, with a Silhouette Score of 0.80.

In this paper we introduce Feature Gradients, a gradient-based search algorithm for feature selection. Our approach extends a recent result on the estimation of learnability in the sublinear data regime by showing that the calculation can be performed iteratively (i.e., in mini-batches) and in linear time and space with respect to both the number of features D and the sample size N . This, along with a discrete-to-continuous relaxation of the search domain, allows for an efficient, gradient-based search algorithm among feature subsets for very large datasets. Crucially, our algorithm is capable of finding higher-order correlations between features and targets for both the N > D and N < D regimes, as opposed to approaches that do not consider such interactions and/or only consider one regime. We provide experimental demonstration of the algorithm in small and large sample-and feature-size settings.

The k-Nearest Neighbor (kNN) classification approach is conceptually simple - yet widely applied since it often performs well in practical applications. However, using a global constant k does not always provide an optimal solution, e.g., for datasets with an irregular density distribution of data points. This paper proposes an adaptive kNN classifier where k is chosen dynamically for each instance (point) to be classified, such that the expected accuracy of classification is maximized. We define the expected accuracy as the accuracy of a set of structurally similar observations. An arbitrary similarity function can be used to find these observations. We introduce and evaluate different similarity functions. For the evaluation, we use five different classification tasks based on geo-spatial data. Each classification task consists of (tens of) thousands of items. We demonstrate, that the presented expected accuracy measures can be a good estimator for kNN performance, and the proposed adaptive kNN classifier outperforms common kNN and previously introduced adaptive kNN algorithms. Also, we show that the range of considered k can be significantly reduced to speed up the algorithm without negative influence on classification accuracy.

Unsupervised clustering is widely used to explore large corpora, but existing formulations neither consider the users' goals nor explain clusters' meanings. We propose a new task formulation, "Goal-Driven Clustering with Explanations" (GoalEx), which represents both the goal and the explanations as free-form language descriptions. For example, to categorize the errors made by a summarization system, the input to GoalEx is a corpus of annotator-written comments for system-generated summaries and a goal description "cluster the comments based on why the annotators think the summary is imperfect.''; the outputs are text clusters each with an explanation ("this cluster mentions that the summary misses important context information."), which relates to the goal and precisely explain which comments should (not) belong to a cluster. To tackle GoalEx, we prompt a language model with "[corpus subset] + [goal] + Brainstorm a list of explanations each representing a cluster."; then we classify whether each sample belongs to a cluster based on its explanation; finally, we use integer linear programming to select a subset of candidate clusters to cover most samples while minimizing overlaps. Under both automatic and human evaluation on corpora with or without labels, our method produces more accurate and goal-related explanations than prior methods. We release our data and implementation at https://github.com/ZihanWangKi/GoalEx.

In practical scenarios, the effectiveness of sequential recommendation systems is hindered by the user cold-start problem, which arises due to limited interactions for accurately determining user preferences. Previous studies have attempted to address this issue by combining meta-learning with user and item-side information. However, these approaches face inherent challenges in modeling user preference dynamics, particularly for "minor users" who exhibit distinct preferences compared to more common or "major users." To overcome these limitations, we present a novel approach called ClusterSeq, a Meta-Learning Clustering-Based Sequential Recommender System. ClusterSeq leverages dynamic information in the user sequence to enhance item prediction accuracy, even in the absence of side information. This model preserves the preferences of minor users without being overshadowed by major users, and it capitalizes on the collective knowledge of users within the same cluster. Extensive experiments conducted on various benchmark datasets validate the effectiveness of ClusterSeq. Empirical results consistently demonstrate that ClusterSeq outperforms several state-of-the-art meta-learning recommenders. Notably, compared to existing meta-learning methods, our proposed approach achieves a substantial improvement of 16-39% in Mean Reciprocal Rank (MRR).

Clustering is a widely used unsupervised learning technique involving an intensive discrete optimization problem. Associative Memory models or AMs are differentiable neural networks defining a recursive dynamical system, which have been integrated with various deep learning architectures. We uncover a novel connection between the AM dynamics and the inherent discrete assignment necessary in clustering to propose a novel unconstrained continuous relaxation of the discrete clustering problem, enabling end-to-end differentiable clustering with AM, dubbed ClAM. Leveraging the pattern completion ability of AMs, we further develop a novel self-supervised clustering loss. Our evaluations on varied datasets demonstrate that ClAM benefits from the self-supervision, and significantly improves upon both the traditional Lloyd's k-means algorithm, and more recent continuous clustering relaxations (by upto 60% in terms of the Silhouette Coefficient).

Error slice discovery is crucial to diagnose and mitigate model errors. Current clustering or discrete attribute-based slice discovery methods face key limitations: 1) clustering results in incoherent slices, while assigning discrete attributes to slices leads to incomplete coverage of error patterns due to missing or insufficient attributes; 2) these methods lack complex reasoning, preventing them from fully explaining model biases; 3) they fail to integrate domain knowledge, limiting their usage in specialized fields \eg radiology. We propose\ladder (Language-Driven Discovery and Error Rectification), to address the limitations by: (1) leveraging the flexibility of natural language to address incompleteness, (2) employing LLM's latent domain knowledge and advanced reasoning to analyze sentences and derive testable hypotheses directly, identifying biased attributes, and form coherent error slices without clustering. Existing mitigation methods typically address only the worst-performing group, often amplifying errors in other subgroups. In contrast,\ladder generates pseudo attributes from the discovered hypotheses to mitigate errors across all biases without explicit attribute annotations or prior knowledge of bias. Rigorous evaluations on 6 datasets spanning natural and medical images -- comparing 200+ classifiers with diverse architectures, pretraining strategies, and LLMs -- show that\ladder consistently outperforms existing baselines in discovering and mitigating biases.

Contrastive learning has been widely studied in sentence representation learning. However, earlier works mainly focus on the construction of positive examples, while in-batch samples are often simply treated as negative examples. This approach overlooks the importance of selecting appropriate negative examples, potentially leading to a scarcity of hard negatives and the inclusion of false negatives. To address these issues, we propose ClusterNS (Clustering-aware Negative Sampling), a novel method that incorporates cluster information into contrastive learning for unsupervised sentence representation learning. We apply a modified K-means clustering algorithm to supply hard negatives and recognize in-batch false negatives during training, aiming to solve the two issues in one unified framework. Experiments on semantic textual similarity (STS) tasks demonstrate that our proposed ClusterNS compares favorably with baselines in unsupervised sentence representation learning. Our code has been made publicly available.

Can we automatically group images into semantically meaningful clusters when ground-truth annotations are absent? The task of unsupervised image classification remains an important, and open challenge in computer vision. Several recent approaches have tried to tackle this problem in an end-to-end fashion. In this paper, we deviate from recent works, and advocate a two-step approach where feature learning and clustering are decoupled. First, a self-supervised task from representation learning is employed to obtain semantically meaningful features. Second, we use the obtained features as a prior in a learnable clustering approach. In doing so, we remove the ability for cluster learning to depend on low-level features, which is present in current end-to-end learning approaches. Experimental evaluation shows that we outperform state-of-the-art methods by large margins, in particular +26.6% on CIFAR10, +25.0% on CIFAR100-20 and +21.3% on STL10 in terms of classification accuracy. Furthermore, our method is the first to perform well on a large-scale dataset for image classification. In particular, we obtain promising results on ImageNet, and outperform several semi-supervised learning methods in the low-data regime without the use of any ground-truth annotations. The code is made publicly available at https://github.com/wvangansbeke/Unsupervised-Classification.

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

Clustering using neural networks has recently demonstrated promising performance in machine learning and computer vision applications. However, the performance of current approaches is limited either by unsupervised learning or their dependence on large set of labeled data samples. In this paper, we propose ClusterNet that uses pairwise semantic constraints from very few labeled data samples (<5% of total data) and exploits the abundant unlabeled data to drive the clustering approach. We define a new loss function that uses pairwise semantic similarity between objects combined with constrained k-means clustering to efficiently utilize both labeled and unlabeled data in the same framework. The proposed network uses convolution autoencoder to learn a latent representation that groups data into k specified clusters, while also learning the cluster centers simultaneously. We evaluate and compare the performance of ClusterNet on several datasets and state of the art deep clustering approaches.

In e-commerce industry, user behavior sequence data has been widely used in many business units such as search and merchandising to improve their products. However, it is rarely used in financial services not only due to its 3V characteristics - i.e. Volume, Velocity and Variety - but also due to its unstructured nature. In this paper, we propose a Financial Service scenario Deep learning based Behavior data representation method for Clustering (FinDeepBehaviorCluster) to detect fraudulent transactions. To utilize the behavior sequence data, we treat click stream data as event sequence, use time attention based Bi-LSTM to learn the sequence embedding in an unsupervised fashion, and combine them with intuitive features generated by risk experts to form a hybrid feature representation. We also propose a GPU powered HDBSCAN (pHDBSCAN) algorithm, which is an engineering optimization for the original HDBSCAN algorithm based on FAISS project, so that clustering can be carried out on hundreds of millions of transactions within a few minutes. The computation efficiency of the algorithm has increased 500 times compared with the original implementation, which makes flash fraud pattern detection feasible. Our experimental results show that the proposed FinDeepBehaviorCluster framework is able to catch missed fraudulent transactions with considerable business values. In addition, rule extraction method is applied to extract patterns from risky clusters using intuitive features, so that narrative descriptions can be attached to the risky clusters for case investigation, and unknown risk patterns can be mined for real-time fraud detection. In summary, FinDeepBehaviorCluster as a complementary risk management strategy to the existing real-time fraud detection engine, can further increase our fraud detection and proactive risk defense capabilities.

Pre-training datasets are typically collected from web content and lack inherent domain divisions. For instance, widely used datasets like Common Crawl do not include explicit domain labels, while manually curating labeled datasets such as The Pile is labor-intensive. Consequently, identifying an optimal pre-training data mixture remains a challenging problem, despite its significant benefits for pre-training performance. To address these challenges, we propose CLustering-based Iterative Data Mixture Bootstrapping (CLIMB), an automated framework that discovers, evaluates, and refines data mixtures in a pre-training setting. Specifically, CLIMB embeds and clusters large-scale datasets in a semantic space and then iteratively searches for optimal mixtures using a smaller proxy model and a predictor. When continuously trained on 400B tokens with this mixture, our 1B model exceeds the state-of-the-art Llama-3.2-1B by 2.0%. Moreover, we observe that optimizing for a specific domain (e.g., Social Sciences) yields a 5% improvement over random sampling. Finally, we introduce ClimbLab, a filtered 1.2-trillion-token corpus with 20 clusters as a research playground, and ClimbMix, a compact yet powerful 400-billion-token dataset designed for efficient pre-training that delivers superior performance under an equal token budget. We analyze the final data mixture, elucidating the characteristics of an optimal data mixture. Our data is available at: https://research.nvidia.com/labs/lpr/climb/

Constantly discovering novel concepts is crucial in evolving environments. This paper explores the underexplored task of Continual Generalized Category Discovery (C-GCD), which aims to incrementally discover new classes from unlabeled data while maintaining the ability to recognize previously learned classes. Although several settings are proposed to study the C-GCD task, they have limitations that do not reflect real-world scenarios. We thus study a more practical C-GCD setting, which includes more new classes to be discovered over a longer period, without storing samples of past classes. In C-GCD, the model is initially trained on labeled data of known classes, followed by multiple incremental stages where the model is fed with unlabeled data containing both old and new classes. The core challenge involves two conflicting objectives: discover new classes and prevent forgetting old ones. We delve into the conflicts and identify that models are susceptible to prediction bias and hardness bias. To address these issues, we introduce a debiased learning framework, namely Happy, characterized by Hardness-aware prototype sampling and soft entropy regularization. For the prediction bias, we first introduce clustering-guided initialization to provide robust features. In addition, we propose soft entropy regularization to assign appropriate probabilities to new classes, which can significantly enhance the clustering performance of new classes. For the harness bias, we present the hardness-aware prototype sampling, which can effectively reduce the forgetting issue for previously seen classes, especially for difficult classes. Experimental results demonstrate our method proficiently manages the conflicts of C-GCD and achieves remarkable performance across various datasets, e.g., 7.5% overall gains on ImageNet-100. Our code is publicly available at https://github.com/mashijie1028/Happy-CGCD.

Designing recommendation systems with limited or no available training data remains a challenge. To that end, a new combinatorial optimization problem is formulated to generate optimized item selection for experimentation with the goal to shorten the time for collecting randomized training data. We first present an overview of the optimized item selection problem and a multi-level optimization framework to solve it. The approach integrates techniques from discrete optimization, unsupervised clustering, and latent text embeddings. We then discuss how to incorporate optimized item selection with active learning as part of randomized exploration in an ongoing fashion.

Given a small set of labeled data and a large set of unlabeled data, semi-supervised learning (SSL) attempts to leverage the location of the unlabeled datapoints in order to create a better classifier than could be obtained from supervised methods applied to the labeled training set alone. Effective SSL imposes structural assumptions on the data, e.g. that neighbors are more likely to share a classification or that the decision boundary lies in an area of low density. For complex and high-dimensional data, neural networks can learn feature embeddings to which traditional SSL methods can then be applied in what we call hybrid methods. Previously-developed hybrid methods iterate between refining a latent representation and performing graph-based SSL on this representation. In this paper, we introduce a novel hybrid method that instead applies low-density separation to the embedded features. We describe it in detail and discuss why low-density separation may be better suited for SSL on neural network-based embeddings than graph-based algorithms. We validate our method using in-house customer survey data and compare it to other state-of-the-art learning methods. Our approach effectively classifies thousands of unlabeled users from a relatively small number of hand-classified examples.

Alpha factor mining is pivotal in quantitative investment for identifying predictive signals from complex financial data. While traditional formulaic alpha mining relies on human expertise, contemporary automated methods, such as those based on genetic programming or reinforcement learning, often struggle with search inefficiency or yield alpha factors that are difficult to interpret. This paper introduces a novel framework that integrates Large Language Models (LLMs) with Monte Carlo Tree Search (MCTS) to overcome these limitations. Our framework leverages the LLM's instruction-following and reasoning capability to iteratively generate and refine symbolic alpha formulas within an MCTS-driven exploration. A key innovation is the guidance of MCTS exploration by rich, quantitative feedback from financial backtesting of each candidate factor, enabling efficient navigation of the vast search space. Furthermore, a frequent subtree avoidance mechanism is introduced to enhance search diversity and prevent formulaic homogenization, further improving performance. Experimental results on real-world stock market data demonstrate that our LLM-based framework outperforms existing methods by mining alphas with superior predictive accuracy and trading performance. The resulting formulas are also more amenable to human interpretation, establishing a more effective and efficient paradigm for formulaic alpha mining.

The choice of embedding model is a crucial step in the design of Retrieval Augmented Generation (RAG) systems. Given the sheer volume of available options, identifying clusters of similar models streamlines this model selection process. Relying solely on benchmark performance scores only allows for a weak assessment of model similarity. Thus, in this study, we evaluate the similarity of embedding models within the context of RAG systems. Our assessment is two-fold: We use Centered Kernel Alignment to compare embeddings on a pair-wise level. Additionally, as it is especially pertinent to RAG systems, we evaluate the similarity of retrieval results between these models using Jaccard and rank similarity. We compare different families of embedding models, including proprietary ones, across five datasets from the popular Benchmark Information Retrieval (BEIR). Through our experiments we identify clusters of models corresponding to model families, but interestingly, also some inter-family clusters. Furthermore, our analysis of top-k retrieval similarity reveals high-variance at low k values. We also identify possible open-source alternatives to proprietary models, with Mistral exhibiting the highest similarity to OpenAI models.

Unsupervised semantic segmentation aims to achieve high-quality semantic grouping without human-labeled annotations. With the advent of self-supervised pre-training, various frameworks utilize the pre-trained features to train prediction heads for unsupervised dense prediction. However, a significant challenge in this unsupervised setup is determining the appropriate level of clustering required for segmenting concepts. To address it, we propose a novel framework, CAusal Unsupervised Semantic sEgmentation (CAUSE), which leverages insights from causal inference. Specifically, we bridge intervention-oriented approach (i.e., frontdoor adjustment) to define suitable two-step tasks for unsupervised prediction. The first step involves constructing a concept clusterbook as a mediator, which represents possible concept prototypes at different levels of granularity in a discretized form. Then, the mediator establishes an explicit link to the subsequent concept-wise self-supervised learning for pixel-level grouping. Through extensive experiments and analyses on various datasets, we corroborate the effectiveness of CAUSE and achieve state-of-the-art performance in unsupervised semantic segmentation.

In Novel Class Discovery (NCD), the goal is to find new classes in an unlabeled set given a labeled set of known but different classes. While NCD has recently gained attention from the community, no framework has yet been proposed for heterogeneous tabular data, despite being a very common representation of data. In this paper, we propose TabularNCD, a new method for discovering novel classes in tabular data. We show a way to extract knowledge from already known classes to guide the discovery process of novel classes in the context of tabular data which contains heterogeneous variables. A part of this process is done by a new method for defining pseudo labels, and we follow recent findings in Multi-Task Learning to optimize a joint objective function. Our method demonstrates that NCD is not only applicable to images but also to heterogeneous tabular data.

A subgraph is constructed by using a subset of vertices and edges of a given graph. There exist many graph properties that are hereditary for subgraphs. Hence, researchers from different communities have paid a great deal of attention in studying numerous subgraph problems, on top of the ordinary graph problems. Many algorithms are proposed in studying subgraph problems, where one common approach is by extracting the patterns and structures of a given graph. Due to the complex structures of certain types of graphs and to improve overall performances of the existing frameworks, machine learning techniques have recently been employed in dealing with various subgraph problems. In this article, we present a comprehensive review on five well known subgraph problems that have been tackled by using machine learning methods. They are subgraph isomorphism (both counting and matching), maximum common subgraph, community detection and community search problems. We provide an outline of each proposed method, and examine its designs and performances. We also explore non-learning-based algorithms for each problem and a brief discussion is given. We then suggest some promising research directions in this area, hoping that relevant subgraph problems can be tackled by using a similar strategy. Since there is a huge growth in employing machine learning techniques in recent years, we believe that this survey will serve as a good reference point to relevant research communities.

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.

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.

Approaching new data can be quite deterrent; you do not know how your categories of interest are realized in it, commonly, there is no labeled data at hand, and the performance of domain adaptation methods is unsatisfactory. Aiming to assist domain experts in their first steps into a new task over a new corpus, we present an unsupervised approach to reveal complex rules which cluster the unexplored corpus by its prominent categories (or facets). These rules are human-readable, thus providing an important ingredient which has become in short supply lately - explainability. Each rule provides an explanation for the commonality of all the texts it clusters together. We present an extensive evaluation of the usefulness of these rules in identifying target categories, as well as a user study which assesses their interpretability.

In recent years, concept-based approaches have emerged as some of the most promising explainability methods to help us interpret the decisions of Artificial Neural Networks (ANNs). These methods seek to discover intelligible visual 'concepts' buried within the complex patterns of ANN activations in two key steps: (1) concept extraction followed by (2) importance estimation. While these two steps are shared across methods, they all differ in their specific implementations. Here, we introduce a unifying theoretical framework that comprehensively defines and clarifies these two steps. This framework offers several advantages as it allows us: (i) to propose new evaluation metrics for comparing different concept extraction approaches; (ii) to leverage modern attribution methods and evaluation metrics to extend and systematically evaluate state-of-the-art concept-based approaches and importance estimation techniques; (iii) to derive theoretical guarantees regarding the optimality of such methods. We further leverage our framework to try to tackle a crucial question in explainability: how to efficiently identify clusters of data points that are classified based on a similar shared strategy. To illustrate these findings and to highlight the main strategies of a model, we introduce a visual representation called the strategic cluster graph. Finally, we present https://serre-lab.github.io/Lens, a dedicated website that offers a complete compilation of these visualizations for all classes of the ImageNet dataset.

The lack of transparency of Deep Neural Networks continues to be a limitation that severely undermines their reliability and usage in high-stakes applications. Promising approaches to overcome such limitations are Prototype-Based Self-Explainable Neural Networks (PSENNs), whose predictions rely on the similarity between the input at hand and a set of prototypical representations of the output classes, offering therefore a deep, yet transparent-by-design, architecture. So far, such models have been designed by considering pointwise estimates for the prototypes, which remain fixed after the learning phase of the model. In this paper, we introduce a probabilistic reformulation of PSENNs, called Prob-PSENN, which replaces point estimates for the prototypes with probability distributions over their values. This provides not only a more flexible framework for an end-to-end learning of prototypes, but can also capture the explanatory uncertainty of the model, which is a missing feature in previous approaches. In addition, since the prototypes determine both the explanation and the prediction, Prob-PSENNs allow us to detect when the model is making uninformed or uncertain predictions, and to obtain valid explanations for them. Our experiments demonstrate that Prob-PSENNs provide more meaningful and robust explanations than their non-probabilistic counterparts, thus enhancing the explainability and reliability of the models.

The k-means++ seeding algorithm (Arthur & Vassilvitskii, 2007) is widely used in practice for the k-means clustering problem where the goal is to cluster a dataset X subset R ^d into k clusters. The popularity of this algorithm is due to its simplicity and provable guarantee of being O(log k) competitive with the optimal solution in expectation. However, its running time is O(|X|kd), making it expensive for large datasets. In this work, we present a simple and effective rejection sampling based approach for speeding up k-means++. Our first method runs in time O(nnz (X) + beta k^2d) while still being O(log k ) competitive in expectation. Here, beta is a parameter which is the ratio of the variance of the dataset to the optimal k-means cost in expectation and O hides logarithmic factors in k and |X|. Our second method presents a new trade-off between computational cost and solution quality. It incurs an additional scale-invariant factor of k^{-Omega( m/beta)} Var (X) in addition to the O(log k) guarantee of k-means++ improving upon a result of (Bachem et al, 2016a) who get an additional factor of m^{-1}Var(X) while still running in time O(nnz(X) + mk^2d). We perform extensive empirical evaluations to validate our theoretical results and to show the effectiveness of our approach on real datasets.

Document clustering is a text mining technique used to provide better document search and browsing in digital libraries or online corpora. A lot of research has been done on biomedical document clustering that is based on using existing ontology. But, associations and co-occurrences of the medical concepts are not well represented by using ontology. In this research, a vector representation of concepts of diseases and similarity measurement between concepts are proposed. They identify the closest concepts of diseases in the context of a corpus. Each document is represented by using the vector space model. A weight scheme is proposed to consider both local content and associations between concepts. A Self-Organizing Map is used as document clustering algorithm. The vector projection and visualization features of SOM enable visualization and analysis of the clusters distributions and relationships on the two dimensional space. The experimental results show that the proposed document clustering framework generates meaningful clusters and facilitate visualization of the clusters based on the concepts of diseases.

Recent studies of large-scale contrastive pretraining in the text embedding domain show that using single-source minibatches, rather than mixed-source minibatches, can substantially improve overall model accuracy. In this work, we explore extending training data stratification beyond source granularity by leveraging a pretrained text embedding model and the classic k-means clustering algorithm to further split training data apart by the semantic clusters within each source. Experimentally, we observe a notable increase in NDCG@10 when pretraining a BERT-based text embedding model on query-passage pairs from the MSMARCO passage retrieval dataset. Additionally, we conceptually connect our clustering approach to both the Topic Aware Sampling (TAS) aspect of the TAS-B methodology and the nearest-neighbor-based hard-negative mining aspect of the ANCE methodology and discuss how this unified view motivates future lines of research on the organization of contrastive pretraining data.

Online continual learning (CL) studies the problem of learning continuously from a single-pass data stream while adapting to new data and mitigating catastrophic forgetting. Recently, by storing a small subset of old data, replay-based methods have shown promising performance. Unlike previous methods that focus on sample storage or knowledge distillation against catastrophic forgetting, this paper aims to understand why the online learning models fail to generalize well from a new perspective of shortcut learning. We identify shortcut learning as the key limiting factor for online CL, where the learned features may be biased, not generalizable to new tasks, and may have an adverse impact on knowledge distillation. To tackle this issue, we present the online prototype learning (OnPro) framework for online CL. First, we propose online prototype equilibrium to learn representative features against shortcut learning and discriminative features to avoid class confusion, ultimately achieving an equilibrium status that separates all seen classes well while learning new classes. Second, with the feedback of online prototypes, we devise a novel adaptive prototypical feedback mechanism to sense the classes that are easily misclassified and then enhance their boundaries. Extensive experimental results on widely-used benchmark datasets demonstrate the superior performance of OnPro over the state-of-the-art baseline methods. Source code is available at https://github.com/weilllllls/OnPro.

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.

What sorts of structure might enable a learner to discover classes from unlabeled data? Traditional approaches rely on feature-space similarity and heroic assumptions on the data. In this paper, we introduce unsupervised learning under Latent Label Shift (LLS), where we have access to unlabeled data from multiple domains such that the label marginals p_d(y) can shift across domains but the class conditionals p(x|y) do not. This work instantiates a new principle for identifying classes: elements that shift together group together. For finite input spaces, we establish an isomorphism between LLS and topic modeling: inputs correspond to words, domains to documents, and labels to topics. Addressing continuous data, we prove that when each label's support contains a separable region, analogous to an anchor word, oracle access to p(d|x) suffices to identify p_d(y) and p_d(y|x) up to permutation. Thus motivated, we introduce a practical algorithm that leverages domain-discriminative models as follows: (i) push examples through domain discriminator p(d|x); (ii) discretize the data by clustering examples in p(d|x) space; (iii) perform non-negative matrix factorization on the discrete data; (iv) combine the recovered p(y|d) with the discriminator outputs p(d|x) to compute p_d(y|x) ; forall d. With semi-synthetic experiments, we show that our algorithm can leverage domain information to improve upon competitive unsupervised classification methods. We reveal a failure mode of standard unsupervised classification methods when feature-space similarity does not indicate true groupings, and show empirically that our method better handles this case. Our results establish a deep connection between distribution shift and topic modeling, opening promising lines for future work.

We identify rare and visually distinctive galaxy populations by searching for structure within the learned representations of pretrained models. We show that these representations arrange galaxies by appearance in patterns beyond those needed to predict the pretraining labels. We design a clustering approach to isolate specific local patterns, revealing groups of galaxies with rare and scientifically-interesting morphologies.

Graph clustering, which aims to divide a graph into several homogeneous groups, is a critical area of study with applications that span various fields such as social network analysis, bioinformatics, and image segmentation. This paper explores both traditional and more recent approaches to graph clustering. Firstly, key concepts and definitions in graph theory are introduced. The background section covers essential topics, including graph Laplacians and the integration of Deep Learning in graph analysis. The paper then delves into traditional clustering methods, including Spectral Clustering and the Leiden algorithm. Following this, state-of-the-art clustering techniques that leverage deep learning are examined. A comprehensive comparison of these methods is made through experiments. The paper concludes with a discussion of the practical applications of graph clustering and potential future research directions.

Recommender systems must balance personalization, diversity, and robustness to cold-start scenarios to remain effective in dynamic content environments. This paper introduces an adaptive, exploration-based recommendation framework that adjusts to evolving user preferences and content distributions to promote diversity and novelty without compromising relevance. The system represents items using sentence-transformer embeddings and organizes them into semantically coherent clusters through an online algorithm with adaptive thresholding. A user-controlled exploration mechanism enhances diversity by selectively sampling from under-explored clusters. Experiments on the MovieLens dataset show that enabling exploration reduces intra-list similarity from 0.34 to 0.26 and increases unexpectedness to 0.73, outperforming collaborative filtering and popularity-based baselines. A/B testing with 300 simulated users reveals a strong link between interaction history and preference for diversity, with 72.7% of long-term users favoring exploratory recommendations. Computational analysis confirms that clustering and recommendation processes scale linearly with the number of clusters. These results demonstrate that adaptive exploration effectively mitigates over-specialization while preserving personalization and efficiency.

In this article, we introduce a new parameterized family of topological invariants, taking the form of candidate decompositions, for multi-parameter persistence modules. We prove that our candidate decompositions are controllable approximations: when restricting to modules that can be decomposed into interval summands, we establish theoretical results about the approximation error between our candidate decompositions and the true underlying module in terms of the standard interleaving and bottleneck distances. Moreover, even when the underlying module does not admit such a decomposition, our candidate decompositions are nonetheless stable invariants; small perturbations in the underlying module lead to small perturbations in the candidate decomposition. Then, we introduce MMA (Multipersistence Module Approximation): an algorithm for computing stable instances of such invariants, which is based on fibered barcodes and exact matchings, two constructions that stem from the theory of single-parameter persistence. By design, MMA can handle an arbitrary number of filtrations, and has bounded complexity and running time. Finally, we present empirical evidence validating the generalization capabilities and running time speed-ups of MMA on several data sets.

Prototype-based neural networks offer interpretable predictions by comparing inputs to learned, representative signal patterns anchored in training data. While such models have shown promise in the classification of physiological data, it remains unclear whether their prototypes capture an underlying structure that aligns with broader clinical phenotypes. We use a prototype-based deep learning model trained for multi-label ECG classification using the PTB-XL dataset. Then without modification we performed inference on the MIMIC-IV clinical database. We assess whether individual prototypes, trained solely for classification, are associated with hospital discharge diagnoses in the form of phecodes in this external population. Individual prototypes demonstrate significantly stronger and more specific associations with clinical outcomes compared to the classifier's class predictions, NLP-extracted concepts, or broader prototype classes across all phecode categories. Prototype classes with mixed significance patterns exhibit significantly greater intra-class distances (p < 0.0001), indicating the model learned to differentiate clinically meaningful variations within diagnostic categories. The prototypes achieve strong predictive performance across diverse conditions, with AUCs ranging from 0.89 for atrial fibrillation to 0.91 for heart failure, while also showing substantial signal for non-cardiac conditions such as sepsis and renal disease. These findings suggest that prototype-based models can support interpretable digital phenotyping from physiologic time-series data, providing transferable intermediate phenotypes that capture clinically meaningful physiologic signatures beyond their original training objectives.

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.

A modified LAB algorithm is introduced in this paper. It builds upon the original LAB algorithm (Reddy et al. 2023), which is a socio-inspired algorithm that models competitive and learning behaviours within a group, establishing hierarchical roles. The proposed algorithm incorporates the roulette wheel approach and a reduction factor introducing inter-group competition and iteratively narrowing down the sample space. The algorithm is validated by solving the benchmark test problems from CEC 2005 and CEC 2017. The solutions are validated using standard statistical tests such as two-sided and pairwise signed rank Wilcoxon test and Friedman rank test. The algorithm exhibited improved and superior robustness as well as search space exploration capabilities. Furthermore, a Clustering-Based Search Space Reduction (C-SSR) method is proposed, making the algorithm capable to solve constrained problems. The C-SSR method enables the algorithm to identify clusters of feasible regions, satisfying the constraints and contributing to achieve the optimal solution. This method demonstrates its effectiveness as a potential alternative to traditional constraint handling techniques. The results obtained using the Modified LAB algorithm are then compared with those achieved by other recent metaheuristic algorithms.

Real-world classifiers can benefit from the option of abstaining from predicting on samples where they have low confidence. Such abstention is particularly useful on samples which are close to the learned decision boundary, or which are outliers with respect to the training sample. These settings have been the subject of extensive but disjoint study in the selective classification (SC) and out-of-distribution (OOD) detection literature. Recent work on selective classification with OOD detection (SCOD) has argued for the unified study of these problems; however, the formal underpinnings of this problem are still nascent, and existing techniques are heuristic in nature. In this paper, we propose new plugin estimators for SCOD that are theoretically grounded, effective, and generalise existing approaches from the SC and OOD detection literature. In the course of our analysis, we formally explicate how na\"{i}ve use of existing SC and OOD detection baselines may be inadequate for SCOD. We empirically demonstrate that our approaches yields competitive SC and OOD detection performance compared to baselines from both literatures.

Transformers have been widely applied in text classification. Unfortunately, real-world data contain anomalies and noisy labels that cause challenges for state-of-art Transformers. This paper proposes Protoformer, a novel self-learning framework for Transformers that can leverage problematic samples for text classification. Protoformer features a selection mechanism for embedding samples that allows us to efficiently extract and utilize anomalies prototypes and difficult class prototypes. We demonstrated such capabilities on datasets with diverse textual structures (e.g., Twitter, IMDB, ArXiv). We also applied the framework to several models. The results indicate that Protoformer can improve current Transformers in various empirical settings.

Attributed bipartite graphs (ABGs) are an expressive data model for describing the interactions between two sets of heterogeneous nodes that are associated with rich attributes, such as customer-product purchase networks and author-paper authorship graphs. Partitioning the target node set in such graphs into k disjoint clusters (referred to as k-ABGC) finds widespread use in various domains, including social network analysis, recommendation systems, information retrieval, and bioinformatics. However, the majority of existing solutions towards k-ABGC either overlook attribute information or fail to capture bipartite graph structures accurately, engendering severely compromised result quality. The severity of these issues is accentuated in real ABGs, which often encompass millions of nodes and a sheer volume of attribute data, rendering effective k-ABGC over such graphs highly challenging. In this paper, we propose TPO, an effective and efficient approach to k-ABGC that achieves superb clustering performance on multiple real datasets. TPO obtains high clustering quality through two major contributions: (i) a novel formulation and transformation of the k-ABGC problem based on multi-scale attribute affinity specialized for capturing attribute affinities between nodes with the consideration of their multi-hop connections in ABGs, and (ii) a highly efficient solver that includes a suite of carefully-crafted optimizations for sidestepping explicit affinity matrix construction and facilitating faster convergence. Extensive experiments, comparing TPO against 19 baselines over 5 real ABGs, showcase the superior clustering quality of TPO measured against ground-truth labels. Moreover, compared to the state of the arts, TPO is often more than 40x faster over both small and large ABGs.

Due to its powerful capability of representation learning and high-efficiency computation, deep hashing has made significant progress in large-scale image retrieval. However, deep hashing networks are vulnerable to adversarial examples, which is a practical secure problem but seldom studied in hashing-based retrieval field. In this paper, we propose a novel prototype-supervised adversarial network (ProS-GAN), which formulates a flexible generative architecture for efficient and effective targeted hashing attack. To the best of our knowledge, this is the first generation-based method to attack deep hashing networks. Generally, our proposed framework consists of three parts, i.e., a PrototypeNet, a generator, and a discriminator. Specifically, the designed PrototypeNet embeds the target label into the semantic representation and learns the prototype code as the category-level representative of the target label. Moreover, the semantic representation and the original image are jointly fed into the generator for a flexible targeted attack. Particularly, the prototype code is adopted to supervise the generator to construct the targeted adversarial example by minimizing the Hamming distance between the hash code of the adversarial example and the prototype code. Furthermore, the generator is against the discriminator to simultaneously encourage the adversarial examples visually realistic and the semantic representation informative. Extensive experiments verify that the proposed framework can efficiently produce adversarial examples with better targeted attack performance and transferability over state-of-the-art targeted attack methods of deep hashing. The related codes could be available at https://github.com/xunguangwang/ProS-GAN .

New Intent Discovery (NID) strives to identify known and reasonably deduce novel intent groups in the open-world scenario. But current methods face issues with inaccurate pseudo-labels and poor representation learning, creating a negative feedback loop that degrades overall model performance, including accuracy and the adjusted rand index. To address the aforementioned challenges, we propose a Robust New Intent Discovery (RoNID) framework optimized by an EM-style method, which focuses on constructing reliable pseudo-labels and obtaining cluster-friendly discriminative representations. RoNID comprises two main modules: reliable pseudo-label generation module and cluster-friendly representation learning module. Specifically, the pseudo-label generation module assigns reliable synthetic labels by solving an optimal transport problem in the E-step, which effectively provides high-quality supervised signals for the input of the cluster-friendly representation learning module. To learn cluster-friendly representation with strong intra-cluster compactness and large inter-cluster separation, the representation learning module combines intra-cluster and inter-cluster contrastive learning in the M-step to feed more discriminative features into the generation module. RoNID can be performed iteratively to ultimately yield a robust model with reliable pseudo-labels and cluster-friendly representations. Experimental results on multiple benchmarks demonstrate our method brings substantial improvements over previous state-of-the-art methods by a large margin of +1~+4 points.

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.

With the increasing importance of online communities, discussion forums, and customer reviews, Internet "trolls" have proliferated thereby making it difficult for information seekers to find relevant and correct information. In this paper, we consider the problem of detecting and identifying Internet trolls, almost all of which are human agents. Identifying a human agent among a human population presents significant challenges compared to detecting automated spam or computerized robots. To learn a troll's behavior, we use contextual anomaly detection to profile each chat user. Using clustering and distance-based methods, we use contextual data such as the group's current goal, the current time, and the username to classify each point as an anomaly. A user whose features significantly differ from the norm will be classified as a troll. We collected 38 million data points from the viral Internet fad, Twitch Plays Pokemon. Using clustering and distance-based methods, we develop heuristics for identifying trolls. Using MapReduce techniques for preprocessing and user profiling, we are able to classify trolls based on 10 features extracted from a user's lifetime history.

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.

AutoML systems build machine learning models automatically by performing a search over valid data transformations and learners, along with hyper-parameter optimization for each learner. Many AutoML systems use meta-learning to guide search for optimal pipelines. In this work, we present a novel meta-learning system called KGpip which, (1) builds a database of datasets and corresponding pipelines by mining thousands of scripts with program analysis, (2) uses dataset embeddings to find similar datasets in the database based on its content instead of metadata-based features, (3) models AutoML pipeline creation as a graph generation problem, to succinctly characterize the diverse pipelines seen for a single dataset. KGpip's meta-learning is a sub-component for AutoML systems. We demonstrate this by integrating KGpip with two AutoML systems. Our comprehensive evaluation using 126 datasets, including those used by the state-of-the-art systems, shows that KGpip significantly outperforms these systems.

Understanding the dynamic behavior of computer programs during normal working conditions is an important task, which has multiple security benefits such as the development of behavior-based anomaly detection, vulnerability discovery, and patching. Existing works achieved this goal by collecting and analyzing various data including network traffic, system calls, instruction traces, etc. In this paper, we explore the use of a new type of data, performance counters, to analyze the dynamic behavior of programs. Using existing primitives, we develop a tool named perfextract to capture data from different performance counters for a program during its startup time, thus forming multiple time series to represent the dynamic behavior of the program. We analyze the collected data and develop a semi-supervised clustering algorithm that allows us to classify each program using its performance counter time series into a specific group and to identify the intrinsic behavior of that group. We carry out extensive experiments with 18 real-world programs that belong to 4 groups including web browsers, text editors, image viewers, and audio players. The experimental results show that the examined programs can be accurately differentiated based on their performance counter data regardless of whether programs are run in physical or virtual environments.

Clustering tabular data remains a significant open challenge in data analysis and machine learning. Unlike for image data, similarity between tabular records often varies across datasets, making the definition of clusters highly dataset-dependent. Furthermore, the absence of supervised signals complicates hyperparameter tuning in deep learning clustering methods, frequently resulting in unstable performance. To address these issues and reduce the need for per-dataset tuning, we adopt an emerging approach in deep learning: zero-shot learning. We propose ZEUS, a self-contained model capable of clustering new datasets without any additional training or fine-tuning. It operates by decomposing complex datasets into meaningful components that can then be clustered effectively. Thanks to pre-training on synthetic datasets generated from a latent-variable prior, it generalizes across various datasets without requiring user intervention. To the best of our knowledge, ZEUS is the first zero-shot method capable of generating embeddings for tabular data in a fully unsupervised manner. Experimental results demonstrate that it performs on par with or better than traditional clustering algorithms and recent deep learning-based methods, while being significantly faster and more user-friendly.

Hypothesis ranking is a crucial component of automated scientific discovery, particularly in natural sciences where wet-lab experiments are costly and throughput-limited. Existing approaches focus on pre-experiment ranking, relying solely on large language model's internal reasoning without incorporating empirical outcomes from experiments. We introduce the task of experiment-guided ranking, which aims to prioritize candidate hypotheses based on the results of previously tested ones. However, developing such strategies is challenging due to the impracticality of repeatedly conducting real experiments in natural science domains. To address this, we propose a simulator grounded in three domain-informed assumptions, modeling hypothesis performance as a function of similarity to a known ground truth hypothesis, perturbed by noise. We curate a dataset of 124 chemistry hypotheses with experimentally reported outcomes to validate the simulator. Building on this simulator, we develop a pseudo experiment-guided ranking method that clusters hypotheses by shared functional characteristics and prioritizes candidates based on insights derived from simulated experimental feedback. Experiments show that our method outperforms pre-experiment baselines and strong ablations.

A model involving Gaussian processes (GPs) is introduced to simultaneously handle multi-task learning, clustering, and prediction for multiple functional data. This procedure acts as a model-based clustering method for functional data as well as a learning step for subsequent predictions for new tasks. The model is instantiated as a mixture of multi-task GPs with common mean processes. A variational EM algorithm is derived for dealing with the optimisation of the hyper-parameters along with the hyper-posteriors' estimation of latent variables and processes. We establish explicit formulas for integrating the mean processes and the latent clustering variables within a predictive distribution, accounting for uncertainty on both aspects. This distribution is defined as a mixture of cluster-specific GP predictions, which enhances the performances when dealing with group-structured data. The model handles irregular grid of observations and offers different hypotheses on the covariance structure for sharing additional information across tasks. The performances on both clustering and prediction tasks are assessed through various simulated scenarios and real datasets. The overall algorithm, called MagmaClust, is publicly available as an R package.

In an era of exponential scientific growth, identifying novel research ideas is crucial and challenging in academia. Despite potential, the lack of an appropriate benchmark dataset hinders the research of novelty detection. More importantly, simply adopting existing NLP technologies, e.g., retrieving and then cross-checking, is not a one-size-fits-all solution due to the gap between textual similarity and idea conception. In this paper, we propose to harness large language models (LLMs) for scientific novelty detection (ND), associated with two new datasets in marketing and NLP domains. To construct the considerate datasets for ND, we propose to extract closure sets of papers based on their relationship, and then summarize their main ideas based on LLMs. To capture idea conception, we propose to train a lightweight retriever by distilling the idea-level knowledge from LLMs to align ideas with similar conception, enabling efficient and accurate idea retrieval for LLM novelty detection. Experiments show our method consistently outperforms others on the proposed benchmark datasets for idea retrieval and ND tasks. Codes and data are available at https://anonymous.4open.science/r/NoveltyDetection-10FB/.

We present CLUSTSEG, a general, transformer-based framework that tackles different image segmentation tasks (i.e., superpixel, semantic, instance, and panoptic) through a unified neural clustering scheme. Regarding queries as cluster centers, CLUSTSEG is innovative in two aspects:1) cluster centers are initialized in heterogeneous ways so as to pointedly address task-specific demands (e.g., instance- or category-level distinctiveness), yet without modifying the architecture; and 2) pixel-cluster assignment, formalized in a cross-attention fashion, is alternated with cluster center update, yet without learning additional parameters. These innovations closely link CLUSTSEG to EM clustering and make it a transparent and powerful framework that yields superior results across the above segmentation tasks.

Diffusion-based generative models have achieved remarkable success in various domains. It trains a shared model on denoising tasks that encompass different noise levels simultaneously, representing a form of multi-task learning (MTL). However, analyzing and improving diffusion models from an MTL perspective remains under-explored. In particular, MTL can sometimes lead to the well-known phenomenon of negative transfer, which results in the performance degradation of certain tasks due to conflicts between tasks. In this paper, we first aim to analyze diffusion training from an MTL standpoint, presenting two key observations: (O1) the task affinity between denoising tasks diminishes as the gap between noise levels widens, and (O2) negative transfer can arise even in diffusion training. Building upon these observations, we aim to enhance diffusion training by mitigating negative transfer. To achieve this, we propose leveraging existing MTL methods, but the presence of a huge number of denoising tasks makes this computationally expensive to calculate the necessary per-task loss or gradient. To address this challenge, we propose clustering the denoising tasks into small task clusters and applying MTL methods to them. Specifically, based on (O2), we employ interval clustering to enforce temporal proximity among denoising tasks within clusters. We show that interval clustering can be solved using dynamic programming, utilizing signal-to-noise ratio, timestep, and task affinity for clustering objectives. Through this, our approach addresses the issue of negative transfer in diffusion models by allowing for efficient computation of MTL methods. We validate the proposed clustering and its integration with MTL methods through various experiments, demonstrating improved sample quality of diffusion models. Our project page is available at https://gohyojun15.github.io/ANT_diffusion/{url}.

We are born with the ability to learn concepts by comparing diverse observations. This helps us to understand the new world in a compositional manner and facilitates extrapolation, as objects naturally consist of multiple concepts. In this work, we argue that the cognitive mechanism of comparison, fundamental to human learning, is also vital for machines to recover true concepts underlying the data. This offers correctness guarantees for the field of concept learning, which, despite its impressive empirical successes, still lacks general theoretical support. Specifically, we aim to develop a theoretical framework for the identifiability of concepts with multiple classes of observations. We show that with sufficient diversity across classes, hidden concepts can be identified without assuming specific concept types, functional relations, or parametric generative models. Interestingly, even when conditions are not globally satisfied, we can still provide alternative guarantees for as many concepts as possible based on local comparisons, thereby extending the applicability of our theory to more flexible scenarios. Moreover, the hidden structure between classes and concepts can also be identified nonparametrically. We validate our theoretical results in both synthetic and real-world settings.

Mining data streams with multi-label outputs poses significant challenges due to evolving distributions, high-dimensional label spaces, sparse label occurrences, and complex label dependencies. Moreover, concept drift affects not only input distributions but also label correlations and imbalance ratios over time, complicating model adaptation. To address these challenges, structured learners are categorized into local and global methods. Local methods break down the task into simpler components, while global methods adapt the algorithm to the full output space, potentially yielding better predictions by exploiting label correlations. This work introduces iHOMER (Incremental Hierarchy Of Multi-label Classifiers), an online multi-label learning framework that incrementally partitions the label space into disjoint, correlated clusters without relying on predefined hierarchies. iHOMER leverages online divisive-agglomerative clustering based on Jaccard similarity and a global tree-based learner driven by a multivariate Bernoulli process to guide instance partitioning. To address non-stationarity, it integrates drift detection mechanisms at both global and local levels, enabling dynamic restructuring of label partitions and subtrees. Experiments across 23 real-world datasets show iHOMER outperforms 5 state-of-the-art global baselines, such as MLHAT, MLHT of Pruned Sets and iSOUPT, by 23\%, and 12 local baselines, such as binary relevance transformations of kNN, EFDT, ARF, and ADWIN bagging/boosting ensembles, by 32\%, establishing its robustness for online multi-label classification.

Few-Shot Learning (FSL) aims to improve a model's generalization capability in low data regimes. Recent FSL works have made steady progress via metric learning, meta learning, representation learning, etc. However, FSL remains challenging due to the following longstanding difficulties. 1) The seen and unseen classes are disjoint, resulting in a distribution shift between training and testing. 2) During testing, labeled data of previously unseen classes is sparse, making it difficult to reliably extrapolate from labeled support examples to unlabeled query examples. To tackle the first challenge, we introduce Hybrid Consistency Training to jointly leverage interpolation consistency, including interpolating hidden features, that imposes linear behavior locally and data augmentation consistency that learns robust embeddings against sample variations. As for the second challenge, we use unlabeled examples to iteratively normalize features and adapt prototypes, as opposed to commonly used one-time update, for more reliable prototype-based transductive inference. We show that our method generates a 2% to 5% improvement over the state-of-the-art methods with similar backbones on five FSL datasets and, more notably, a 7% to 8% improvement for more challenging cross-domain FSL.

With the widespread use of the internet, it has become increasingly crucial to extract specific information from vast amounts of academic articles efficiently. Data mining techniques are generally employed to solve this issue. However, data mining for academic articles is challenging since it requires automatically extracting specific patterns in complex and unstructured layout documents. Current data mining methods for academic articles employ rule-based(RB) or machine learning(ML) approaches. However, using rule-based methods incurs a high coding cost for complex typesetting articles. On the other hand, simply using machine learning methods requires annotation work for complex content types within the paper, which can be costly. Furthermore, only using machine learning can lead to cases where patterns easily recognized by rule-based methods are mistakenly extracted. To overcome these issues, from the perspective of analyzing the standard layout and typesetting used in the specified publication, we emphasize implementing specific methods for specific characteristics in academic articles. We have developed a novel Text Block Refinement Framework (TBRF), a machine learning and rule-based scheme hybrid. We used the well-known ACL proceeding articles as experimental data for the validation experiment. The experiment shows that our approach achieved over 95% classification accuracy and 90% detection accuracy for tables and figures.

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.

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 paper, we introduce the idea of decomposing the residuals of regression with respect to the data instances instead of features. This allows us to determine the effects of each individual instance on the model and each other, and in doing so makes for a model-agnostic method of identifying instances of interest. In doing so, we can also determine the appropriateness of the model and data in the wider context of a given study. The paper focuses on the possible applications that such a framework brings to the relatively unexplored field of instance analysis in the context of Explainable AI tasks.

The field of Automatic Machine Learning (AutoML) has recently attained impressive results, including the discovery of state-of-the-art machine learning solutions, such as neural image classifiers. This is often done by applying an evolutionary search method, which samples multiple candidate solutions from a large space and evaluates the quality of each candidate through a long training process. As a result, the search tends to be slow. In this paper, we show that large efficiency gains can be obtained by employing a fast unified functional hash, especially through the functional equivalence caching technique, which we also present. The central idea is to detect by hashing when the search method produces equivalent candidates, which occurs very frequently, and this way avoid their costly re-evaluation. Our hash is "functional" in that it identifies equivalent candidates even if they were represented or coded differently, and it is "unified" in that the same algorithm can hash arbitrary representations; e.g. compute graphs, imperative code, or lambda functions. As evidence, we show dramatic improvements on multiple AutoML domains, including neural architecture search and algorithm discovery. Finally, we consider the effect of hash collisions, evaluation noise, and search distribution through empirical analysis. Altogether, we hope this paper may serve as a guide to hashing techniques in AutoML.

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.

An approach to the construction of classifiers from imbalanced datasets is described. A dataset is imbalanced if the classification categories are not approximately equally represented. Often real-world data sets are predominately composed of "normal" examples with only a small percentage of "abnormal" or "interesting" examples. It is also the case that the cost of misclassifying an abnormal (interesting) example as a normal example is often much higher than the cost of the reverse error. Under-sampling of the majority (normal) class has been proposed as a good means of increasing the sensitivity of a classifier to the minority class. This paper shows that a combination of our method of over-sampling the minority (abnormal) class and under-sampling the majority (normal) class can achieve better classifier performance (in ROC space) than only under-sampling the majority class. This paper also shows that a combination of our method of over-sampling the minority class and under-sampling the majority class can achieve better classifier performance (in ROC space) than varying the loss ratios in Ripper or class priors in Naive Bayes. Our method of over-sampling the minority class involves creating synthetic minority class examples. Experiments are performed using C4.5, Ripper and a Naive Bayes classifier. The method is evaluated using the area under the Receiver Operating Characteristic curve (AUC) and the ROC convex hull strategy.

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.

Instance selection (IS) is important in machine learning for reducing dataset size while keeping key characteristics. Current IS methods often struggle with capturing complex relationships in high-dimensional spaces and scale with large datasets. This paper introduces a graph attention-based instance selection (GAIS) method that uses attention mechanisms to identify informative instances through their structural relationships in graph representations. We present two approaches for scalable graph construction: a distance-based mini-batch sampling technique that reduces computation through strategic batch processing, and a hierarchical hashing approach that allows for efficient similarity computation through random projections. The mini-batch approach keeps class distributions through stratified sampling, while the hierarchical hashing method captures relationships at multiple granularities through single-level, multi-level, and multi-view variants. Experiments across 39 datasets show that GAIS achieves reduction rates above 96\% while maintaining or improving model performance relative to state-of-the-art IS methods. The findings shows that the distance-based mini-batch approach offers an optimal balance of efficiency and effectiveness for large-scale datasets, while multi-view variants provide superior performance for complex, high-dimensional data, demonstrating that attention-based importance scoring can effectively identify instances crucial for maintaining decision boundaries without requiring exhaustive pairwise comparisons.

Clustering is a class of unsupervised learning methods that has been extensively applied and studied in computer vision. Little work has been done to adapt it to the end-to-end training of visual features on large scale datasets. In this work, we present DeepCluster, a clustering method that jointly learns the parameters of a neural network and the cluster assignments of the resulting features. DeepCluster iteratively groups the features with a standard clustering algorithm, k-means, and uses the subsequent assignments as supervision to update the weights of the network. We apply DeepCluster to the unsupervised training of convolutional neural networks on large datasets like ImageNet and YFCC100M. The resulting model outperforms the current state of the art by a significant margin on all the standard benchmarks.

Streaming submodular maximization is a natural model for the task of selecting a representative subset from a large-scale dataset. If datapoints have sensitive attributes such as gender or race, it becomes important to enforce fairness to avoid bias and discrimination. This has spurred significant interest in developing fair machine learning algorithms. Recently, such algorithms have been developed for monotone submodular maximization under a cardinality constraint. In this paper, we study the natural generalization of this problem to a matroid constraint. We give streaming algorithms as well as impossibility results that provide trade-offs between efficiency, quality and fairness. We validate our findings empirically on a range of well-known real-world applications: exemplar-based clustering, movie recommendation, and maximum coverage in social networks.

Business intelligence (BI) is any knowledge derived from existing data that may be strategically applied within a business. Data mining is a technique or method for extracting BI from data using statistical data modeling. Finding relationships or correlations between the various data items that have been collected can be used to boost business performance or at the very least better comprehend what is going on. Root cause analysis (RCA) is discovering the root causes of problems or events to identify appropriate solutions. RCA can show why an event occurred and this can help in avoiding occurrences of an issue in the future. This paper proposes a new clustering + association rule mining pipeline for getting business insights from data. The results of this pipeline are in the form of association rules having consequents, antecedents, and various metrics to evaluate these rules. The results of this pipeline can help in anchoring important business decisions and can also be used by data scientists for updating existing models or while developing new ones. The occurrence of any event is explained by its antecedents in the generated rules. Hence this output can also help in data-driven root cause analysis.

In this paper, we consider a real-world scenario where a model that is trained on pre-defined classes continually encounters unlabeled data that contains both known and novel classes. The goal is to continually discover novel classes while maintaining the performance in known classes. We name the setting Continual Generalized Category Discovery (C-GCD). Existing methods for novel class discovery cannot directly handle the C-GCD setting due to some unrealistic assumptions, such as the unlabeled data only containing novel classes. Furthermore, they fail to discover novel classes in a continual fashion. In this work, we lift all these assumptions and propose an approach, called MetaGCD, to learn how to incrementally discover with less forgetting. Our proposed method uses a meta-learning framework and leverages the offline labeled data to simulate the testing incremental learning process. A meta-objective is defined to revolve around two conflicting learning objectives to achieve novel class discovery without forgetting. Furthermore, a soft neighborhood-based contrastive network is proposed to discriminate uncorrelated images while attracting correlated images. We build strong baselines and conduct extensive experiments on three widely used benchmarks to demonstrate the superiority of our method.

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors mapped to the expected output. It is common practice to engineer new features from the provided feature set. Such engineered features will either augment or replace portions of the existing feature vector. These engineered features are essentially calculated fields based on the values of the other features. Engineering such features is primarily a manual, time-consuming task. Additionally, each type of model will respond differently to different kinds of engineered features. This paper reports empirical research to demonstrate what kinds of engineered features are best suited to various machine learning model types. We provide this recommendation by generating several datasets that we designed to benefit from a particular type of engineered feature. The experiment demonstrates to what degree the machine learning model can synthesize the needed feature on its own. If a model can synthesize a planned feature, it is not necessary to provide that feature. The research demonstrated that the studied models do indeed perform differently with various types of engineered features.

Anomaly detection plays an important role in modern data-driven security applications, such as detecting suspicious access to a socket from a process. In many cases, such events can be described as a collection of categorical values that are considered as entities of different types, which we call heterogeneous categorical events. Due to the lack of intrinsic distance measures among entities, and the exponentially large event space, most existing work relies heavily on heuristics to calculate abnormal scores for events. Different from previous work, we propose a principled and unified probabilistic model APE (Anomaly detection via Probabilistic pairwise interaction and Entity embedding) that directly models the likelihood of events. In this model, we embed entities into a common latent space using their observed co-occurrence in different events. More specifically, we first model the compatibility of each pair of entities according to their embeddings. Then we utilize the weighted pairwise interactions of different entity types to define the event probability. Using Noise-Contrastive Estimation with "context-dependent" noise distribution, our model can be learned efficiently regardless of the large event space. Experimental results on real enterprise surveillance data show that our methods can accurately detect abnormal events compared to other state-of-the-art abnormal detection techniques.

Current Scene Graph Generation (SGG) methods explore contextual information to predict relationships among entity pairs. However, due to the diverse visual appearance of numerous possible subject-object combinations, there is a large intra-class variation within each predicate category, e.g., "man-eating-pizza, giraffe-eating-leaf", and the severe inter-class similarity between different classes, e.g., "man-holding-plate, man-eating-pizza", in model's latent space. The above challenges prevent current SGG methods from acquiring robust features for reliable relation prediction. In this paper, we claim that the predicate's category-inherent semantics can serve as class-wise prototypes in the semantic space for relieving the challenges. To the end, we propose the Prototype-based Embedding Network (PE-Net), which models entities/predicates with prototype-aligned compact and distinctive representations and thereby establishes matching between entity pairs and predicates in a common embedding space for relation recognition. Moreover, Prototype-guided Learning (PL) is introduced to help PE-Net efficiently learn such entitypredicate matching, and Prototype Regularization (PR) is devised to relieve the ambiguous entity-predicate matching caused by the predicate's semantic overlap. Extensive experiments demonstrate that our method gains superior relation recognition capability on SGG, achieving new state-of-the-art performances on both Visual Genome and Open Images datasets.

This paper studies the fair range clustering problem in which the data points are from different demographic groups and the goal is to pick k centers with the minimum clustering cost such that each group is at least minimally represented in the centers set and no group dominates the centers set. More precisely, given a set of n points in a metric space (P,d) where each point belongs to one of the ell different demographics (i.e., P = P_1 uplus P_2 uplus cdots uplus P_ell) and a set of ell intervals [alpha_1, beta_1], cdots, [alpha_ell, beta_ell] on desired number of centers from each group, the goal is to pick a set of k centers C with minimum ell_p-clustering cost (i.e., (sum_{vin P} d(v,C)^p)^{1/p}) such that for each group iin ell, |Ccap P_i| in [alpha_i, beta_i]. In particular, the fair range ell_p-clustering captures fair range k-center, k-median and k-means as its special cases. In this work, we provide efficient constant factor approximation algorithms for fair range ell_p-clustering for all values of pin [1,infty).

Federated learning (FL) is a distributed learning method that offers medical institutes the prospect of collaboration in a global model while preserving the privacy of their patients. Although most medical centers conduct similar medical imaging tasks, their differences, such as specializations, number of patients, and devices, lead to distinctive data distributions. Data heterogeneity poses a challenge for FL and the personalization of the local models. In this work, we investigate an adaptive hierarchical clustering method for FL to produce intermediate semi-global models, so clients with similar data distribution have the chance of forming a more specialized model. Our method forms several clusters consisting of clients with the most similar data distributions; then, each cluster continues to train separately. Inside the cluster, we use meta-learning to improve the personalization of the participants' models. We compare the clustering approach with classical FedAvg and centralized training by evaluating our proposed methods on the HAM10k dataset for skin lesion classification with extreme heterogeneous data distribution. Our experiments demonstrate significant performance gain in heterogeneous distribution compared to standard FL methods in classification accuracy. Moreover, we show that the models converge faster if applied in clusters and outperform centralized training while using only a small subset of data.

Webly supervised learning has attracted increasing attention for its effectiveness in exploring publicly accessible data at scale without manual annotation. However, most existing methods of learning with web datasets are faced with challenges from label noise, and they have limited assumptions on clean samples under various noise. For instance, web images retrieved with queries of tiger cat (a cat species) and drumstick (a musical instrument) are almost dominated by images of tigers and chickens, which exacerbates the challenge of fine-grained visual concept learning. In this case, exploiting both web images and their associated texts is a requisite solution to combat real-world noise. In this paper, we propose Cross-modality Aligned Prototypes (CAPro), a unified prototypical contrastive learning framework to learn visual representations with correct semantics. For one thing, we leverage textual prototypes, which stem from the distinct concept definition of classes, to select clean images by text matching and thus disambiguate the formation of visual prototypes. For another, to handle missing and mismatched noisy texts, we resort to the visual feature space to complete and enhance individual texts and thereafter improve text matching. Such semantically aligned visual prototypes are further polished up with high-quality samples, and engaged in both cluster regularization and noise removal. Besides, we propose collective bootstrapping to encourage smoother and wiser label reference from appearance-similar instances in a manner of dictionary look-up. Extensive experiments on WebVision1k and NUS-WIDE (Web) demonstrate that CAPro well handles realistic noise under both single-label and multi-label scenarios. CAPro achieves new state-of-the-art performance and exhibits robustness to open-set recognition. Codes are available at https://github.com/yuleiqin/capro.

Tree boosting is a highly effective and widely used machine learning method. In this paper, we describe a scalable end-to-end tree boosting system called XGBoost, which is used widely by data scientists to achieve state-of-the-art results on many machine learning challenges. We propose a novel sparsity-aware algorithm for sparse data and weighted quantile sketch for approximate tree learning. More importantly, we provide insights on cache access patterns, data compression and sharding to build a scalable tree boosting system. By combining these insights, XGBoost scales beyond billions of examples using far fewer resources than existing systems.

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.

We propose a graph clustering formulation based on multicut (a.k.a. weighted correlation clustering) on the complete graph. Our formulation does not need specification of the graph topology as in the original sparse formulation of multicut, making our approach simpler and potentially better performing. In contrast to unweighted correlation clustering we allow for a more expressive weighted cost structure. In dense multicut, the clustering objective is given in a factorized form as inner products of node feature vectors. This allows for an efficient formulation and inference in contrast to multicut/weighted correlation clustering, which has at least quadratic representation and computation complexity when working on the complete graph. We show how to rewrite classical greedy algorithms for multicut in our dense setting and how to modify them for greater efficiency and solution quality. In particular, our algorithms scale to graphs with tens of thousands of nodes. Empirical evidence on instance segmentation on Cityscapes and clustering of ImageNet datasets shows the merits of our approach.

Selecting an appropriate clustering method as well as an optimal number of clusters in road accident data is at times confusing and difficult. This paper analyzes shortcomings of different existing techniques applied to cluster accident-prone areas and recommends using Density-Based Spatial Clustering of Applications with Noise (DBSCAN) and Ordering Points To Identify the Clustering Structure (OPTICS) to overcome them. Comparative performance analysis based on real-life data on the recorded cases of road accidents in North Carolina also show more effectiveness and efficiency achieved by these algorithms.

Google users have different intents from their queries such as acquiring information, buying products, comparing or simulating services, looking for products, and so on. Understanding the right intention of users helps to provide i) better content on web pages from the Search Engine Optimization (SEO) perspective and ii) more user-satisfying results from the search engine perspective. In this study, we aim to identify the user query's intent by taking advantage of Google results and machine learning methods. Our proposed approach is a clustering model that exploits some features to detect query's intent. A list of keywords extracted from the clustered queries is used to identify the intent of a new given query. Comparing the clustering results with the intents predicted by filtered keywords show the efficiency of the extracted keywords for detecting intents.

Machine learning has been highly successful in data-intensive applications but is often hampered when the data set is small. Recently, Few-Shot Learning (FSL) is proposed to tackle this problem. Using prior knowledge, FSL can rapidly generalize to new tasks containing only a few samples with supervised information. In this paper, we conduct a thorough survey to fully understand FSL. Starting from a formal definition of FSL, we distinguish FSL from several relevant machine learning problems. We then point out that the core issue in FSL is that the empirical risk minimized is unreliable. Based on how prior knowledge can be used to handle this core issue, we categorize FSL methods from three perspectives: (i) data, which uses prior knowledge to augment the supervised experience; (ii) model, which uses prior knowledge to reduce the size of the hypothesis space; and (iii) algorithm, which uses prior knowledge to alter the search for the best hypothesis in the given hypothesis space. With this taxonomy, we review and discuss the pros and cons of each category. Promising directions, in the aspects of the FSL problem setups, techniques, applications and theories, are also proposed to provide insights for future research.

Data diversity is crucial for the instruction tuning of large language models. Existing studies have explored various diversity-aware data selection methods to construct high-quality datasets and enhance model performance. However, the fundamental problem of precisely defining and measuring data diversity remains underexplored, limiting clear guidance for data engineering. To address this, we systematically analyze 11 existing diversity measurement methods by evaluating their correlation with model performance through extensive fine-tuning experiments. Our results indicate that a reliable diversity measure should properly account for both inter-sample differences and the information distribution in the sample space. Building on this, we propose NovelSum, a new diversity metric based on sample-level "novelty." Experiments on both simulated and real-world data show that NovelSum accurately captures diversity variations and achieves a 0.97 correlation with instruction-tuned model performance, highlighting its value in guiding data engineering practices. With NovelSum as an optimization objective, we further develop a greedy, diversity-oriented data selection strategy that outperforms existing approaches, validating both the effectiveness and practical significance of our metric.

Combining clustering and representation learning is one of the most promising approaches for unsupervised learning of deep neural networks. However, doing so naively leads to ill posed learning problems with degenerate solutions. In this paper, we propose a novel and principled learning formulation that addresses these issues. The method is obtained by maximizing the information between labels and input data indices. We show that this criterion extends standard crossentropy minimization to an optimal transport problem, which we solve efficiently for millions of input images and thousands of labels using a fast variant of the Sinkhorn-Knopp algorithm. The resulting method is able to self-label visual data so as to train highly competitive image representations without manual labels. Our method achieves state of the art representation learning performance for AlexNet and ResNet-50 on SVHN, CIFAR-10, CIFAR-100 and ImageNet and yields the first self-supervised AlexNet that outperforms the supervised Pascal VOC detection baseline. Code and models are available.

The Machine Learning for Combinatorial Optimization (ML4CO) NeurIPS 2021 competition aims to improve state-of-the-art combinatorial optimization solvers by replacing key heuristic components with machine learning models. On the dual task, we design models to make branching decisions to promote the dual bound increase faster. We propose a knowledge inheritance method to generalize knowledge of different models from the dataset aggregation process, named KIDA. Our improvement overcomes some defects of the baseline graph-neural-networks-based methods. Further, we won the 1st Place on the dual task. We hope this report can provide useful experience for developers and researchers. The code is available at https://github.com/megvii-research/NeurIPS2021-ML4CO-KIDA.

We address the problem of self-supervised learning on discrete event sequences generated by real-world users. Self-supervised learning incorporates complex information from the raw data in low-dimensional fixed-length vector representations that could be easily applied in various downstream machine learning tasks. In this paper, we propose a new method "CoLES", which adapts contrastive learning, previously used for audio and computer vision domains, to the discrete event sequences domain in a self-supervised setting. We deployed CoLES embeddings based on sequences of transactions at the large European financial services company. Usage of CoLES embeddings significantly improves the performance of the pre-existing models on downstream tasks and produces significant financial gains, measured in hundreds of millions of dollars yearly. We also evaluated CoLES on several public event sequences datasets and showed that CoLES representations consistently outperform other methods on different downstream tasks.

Existing graph matching methods typically assume that there are similar structures between graphs and they are matchable. However, these assumptions do not align with real-world applications. This work addresses a more realistic scenario where graphs exhibit diverse modes, requiring graph grouping before or along with matching, a task termed mixture graph matching and clustering. We introduce Minorize-Maximization Matching and Clustering (M3C), a learning-free algorithm that guarantees theoretical convergence through the Minorize-Maximization framework and offers enhanced flexibility via relaxed clustering. Building on M3C, we develop UM3C, an unsupervised model that incorporates novel edge-wise affinity learning and pseudo label selection. Extensive experimental results on public benchmarks demonstrate that our method outperforms state-of-the-art graph matching and mixture graph matching and clustering approaches in both accuracy and efficiency. Source code will be made publicly available.

We introduce a boosting algorithm to pre-process data for fairness. Starting from an initial fair but inaccurate distribution, our approach shifts towards better data fitting while still ensuring a minimal fairness guarantee. To do so, it learns the sufficient statistics of an exponential family with boosting-compliant convergence. Importantly, we are able to theoretically prove that the learned distribution will have a representation rate and statistical rate data fairness guarantee. Unlike recent optimization based pre-processing methods, our approach can be easily adapted for continuous domain features. Furthermore, when the weak learners are specified to be decision trees, the sufficient statistics of the learned distribution can be examined to provide clues on sources of (un)fairness. Empirical results are present to display the quality of result on real-world data.

Ongoing efforts that span over decades show a rise of AI methods for accelerating scientific discovery, yet accelerating discovery in mathematics remains a persistent challenge for AI. Specifically, AI methods were not effective in creation of formulas for mathematical constants because each such formula must be correct for infinite digits of precision, with "near-true" formulas providing no insight toward the correct ones. Consequently, formula discovery lacks a clear distance metric needed to guide automated discovery in this realm. In this work, we propose a systematic methodology for categorization, characterization, and pattern identification of such formulas. The key to our methodology is introducing metrics based on the convergence dynamics of the formulas, rather than on the numerical value of the formula. These metrics enable the first automated clustering of mathematical formulas. We demonstrate this methodology on Polynomial Continued Fraction formulas, which are ubiquitous in their intrinsic connections to mathematical constants, and generalize many mathematical functions and structures. We test our methodology on a set of 1,768,900 such formulas, identifying many known formulas for mathematical constants, and discover previously unknown formulas for pi, ln(2), Gauss', and Lemniscate's constants. The uncovered patterns enable a direct generalization of individual formulas to infinite families, unveiling rich mathematical structures. This success paves the way towards a generative model that creates formulas fulfilling specified mathematical properties, accelerating the rate of discovery of useful formulas.

Enterprise search systems often struggle to retrieve accurate, domain-specific information due to semantic mismatches and overlapping terminologies. These issues can degrade the performance of downstream applications such as knowledge management, customer support, and retrieval-augmented generation agents. To address this challenge, we propose a scalable hard-negative mining framework tailored specifically for domain-specific enterprise data. Our approach dynamically selects semantically challenging but contextually irrelevant documents to enhance deployed re-ranking models. Our method integrates diverse embedding models, performs dimensionality reduction, and uniquely selects hard negatives, ensuring computational efficiency and semantic precision. Evaluation on our proprietary enterprise corpus (cloud services domain) demonstrates substantial improvements of 15\% in MRR@3 and 19\% in MRR@10 compared to state-of-the-art baselines and other negative sampling techniques. Further validation on public domain-specific datasets (FiQA, Climate Fever, TechQA) confirms our method's generalizability and readiness for real-world applications.

Feature preprocessing continues to play a critical role when applying machine learning and statistical methods to tabular data. In this paper, we propose the use of the kernel density integral transformation as a feature preprocessing step. Our approach subsumes the two leading feature preprocessing methods as limiting cases: linear min-max scaling and quantile transformation. We demonstrate that, without hyperparameter tuning, the kernel density integral transformation can be used as a simple drop-in replacement for either method, offering protection from the weaknesses of each. Alternatively, with tuning of a single continuous hyperparameter, we frequently outperform both of these methods. Finally, we show that the kernel density transformation can be profitably applied to statistical data analysis, particularly in correlation analysis and univariate clustering.

Finding evidence for human opinion and behavior at scale is a challenging task, often requiring an understanding of sophisticated thought patterns among vast online communities found on social media. For example, studying how gun ownership is related to the perception of Freedom, requires a retrieval system that can operate at scale over social media posts, while dealing with two key challenges: (1) identifying abstract concept instances, (2) which can be instantiated differently across different communities. To address these, we introduce ConceptCarve, an evidence retrieval framework that utilizes traditional retrievers and LLMs to dynamically characterize the search space during retrieval. Our experiments show that ConceptCarve surpasses traditional retrieval systems in finding evidence within a social media community. It also produces an interpretable representation of the evidence for that community, which we use to qualitatively analyze complex thought patterns that manifest differently across the communities.

The goal of automated feature generation is to liberate machine learning experts from the laborious task of manual feature generation, which is crucial for improving the learning performance of tabular data. The major challenge in automated feature generation is to efficiently and accurately identify effective features from a vast pool of candidate features. In this paper, we present OpenFE, an automated feature generation tool that provides competitive results against machine learning experts. OpenFE achieves high efficiency and accuracy with two components: 1) a novel feature boosting method for accurately evaluating the incremental performance of candidate features and 2) a two-stage pruning algorithm that performs feature pruning in a coarse-to-fine manner. Extensive experiments on ten benchmark datasets show that OpenFE outperforms existing baseline methods by a large margin. We further evaluate OpenFE in two Kaggle competitions with thousands of data science teams participating. In the two competitions, features generated by OpenFE with a simple baseline model can beat 99.3% and 99.6% data science teams respectively. In addition to the empirical results, we provide a theoretical perspective to show that feature generation can be beneficial in a simple yet representative setting. The code is available at https://github.com/ZhangTP1996/OpenFE.

We consider the problem of simultaneously clustering and learning a linear representation of data lying close to a union of low-dimensional manifolds, a fundamental task in machine learning and computer vision. When the manifolds are assumed to be linear subspaces, this reduces to the classical problem of subspace clustering, which has been studied extensively over the past two decades. Unfortunately, many real-world datasets such as natural images can not be well approximated by linear subspaces. On the other hand, numerous works have attempted to learn an appropriate transformation of the data, such that data is mapped from a union of general non-linear manifolds to a union of linear subspaces (with points from the same manifold being mapped to the same subspace). However, many existing works have limitations such as assuming knowledge of the membership of samples to clusters, requiring high sampling density, or being shown theoretically to learn trivial representations. In this paper, we propose to optimize the Maximal Coding Rate Reduction metric with respect to both the data representation and a novel doubly stochastic cluster membership, inspired by state-of-the-art subspace clustering results. We give a parameterization of such a representation and membership, allowing efficient mini-batching and one-shot initialization. Experiments on CIFAR-10, -20, -100, and TinyImageNet-200 datasets show that the proposed method is much more accurate and scalable than state-of-the-art deep clustering methods, and further learns a latent linear representation of the data.

We develop a rigorous mathematical analysis of zero-shot learning with attributes. In this setting, the goal is to label novel classes with no training data, only detectors for attributes and a description of how those attributes are correlated with the target classes, called the class-attribute matrix. We develop the first non-trivial lower bound on the worst-case error of the best map from attributes to classes for this setting, even with perfect attribute detectors. The lower bound characterizes the theoretical intrinsic difficulty of the zero-shot problem based on the available information -- the class-attribute matrix -- and the bound is practically computable from it. Our lower bound is tight, as we show that we can always find a randomized map from attributes to classes whose expected error is upper bounded by the value of the lower bound. We show that our analysis can be predictive of how standard zero-shot methods behave in practice, including which classes will likely be confused with others.

In Continual learning (CL) balancing effective adaptation while combating catastrophic forgetting is a central challenge. Many of the recent best-performing methods utilize various forms of prior task data, e.g. a replay buffer, to tackle the catastrophic forgetting problem. Having access to previous task data can be restrictive in many real-world scenarios, for example when task data is sensitive or proprietary. To overcome the necessity of using previous tasks' data, in this work, we start with strong representation learning methods that have been shown to be less prone to forgetting. We propose a holistic approach to jointly learn the representation and class prototypes while maintaining the relevance of old class prototypes and their embedded similarities. Specifically, samples are mapped to an embedding space where the representations are learned using a supervised contrastive loss. Class prototypes are evolved continually in the same latent space, enabling learning and prediction at any point. To continually adapt the prototypes without keeping any prior task data, we propose a novel distillation loss that constrains class prototypes to maintain relative similarities as compared to new task data. This method yields state-of-the-art performance in the task-incremental setting, outperforming methods relying on large amounts of data, and provides strong performance in the class-incremental setting without using any stored data points.

This work introduces a benchmark assessing the performance of clustering German text embeddings in different domains. This benchmark is driven by the increasing use of clustering neural text embeddings in tasks that require the grouping of texts (such as topic modeling) and the need for German resources in existing benchmarks. We provide an initial analysis for a range of pre-trained mono- and multilingual models evaluated on the outcome of different clustering algorithms. Results include strong performing mono- and multilingual models. Reducing the dimensions of embeddings can further improve clustering. Additionally, we conduct experiments with continued pre-training for German BERT models to estimate the benefits of this additional training. Our experiments suggest that significant performance improvements are possible for short text. All code and datasets are publicly available.

For supervised learning with tabular data, decision tree ensembles produced via boosting techniques generally dominate real-world applications involving iid training/test sets. However for graph data where the iid assumption is violated due to structured relations between samples, it remains unclear how to best incorporate this structure within existing boosting pipelines. To this end, we propose a generalized framework for iterating boosting with graph propagation steps that share node/sample information across edges connecting related samples. Unlike previous efforts to integrate graph-based models with boosting, our approach is anchored in a principled meta loss function such that provable convergence can be guaranteed under relatively mild assumptions. Across a variety of non-iid graph datasets with tabular node features, our method achieves comparable or superior performance than both tabular and graph neural network models, as well as existing hybrid strategies that combine the two. Beyond producing better predictive performance than recently proposed graph models, our proposed techniques are easy to implement, computationally more efficient, and enjoy stronger theoretical guarantees (which make our results more reproducible).

Heterogeneous graph contrastive learning has received wide attention recently. Some existing methods use meta-paths, which are sequences of object types that capture semantic relationships between objects, to construct contrastive views. However, most of them ignore the rich meta-path context information that describes how two objects are connected by meta-paths. Further, they fail to distinguish negative samples, which could adversely affect the model performance. To address the problems, we propose MEOW, which considers both meta-path contexts and weighted negative samples. Specifically, MEOW constructs a coarse view and a fine-grained view for contrast. The former reflects which objects are connected by meta-paths, while the latter uses meta-path contexts and characterizes details on how the objects are connected. Then, we theoretically analyze the InfoNCE loss and recognize its limitations for computing gradients of negative samples. To better distinguish negative samples, we learn hard-valued weights for them based on node clustering and use prototypical contrastive learning to pull close embeddings of nodes in the same cluster. In addition, we propose a variant model AdaMEOW that adaptively learns soft-valued weights of negative samples to further improve node representation. Finally, we conduct extensive experiments to show the superiority of MEOW and AdaMEOW against other state-of-the-art methods.

A critical problem in the field of post hoc explainability is the lack of a common foundational goal among methods. For example, some methods are motivated by function approximation, some by game theoretic notions, and some by obtaining clean visualizations. This fragmentation of goals causes not only an inconsistent conceptual understanding of explanations but also the practical challenge of not knowing which method to use when. In this work, we begin to address these challenges by unifying eight popular post hoc explanation methods (LIME, C-LIME, KernelSHAP, Occlusion, Vanilla Gradients, Gradients x Input, SmoothGrad, and Integrated Gradients). We show that these methods all perform local function approximation of the black-box model, differing only in the neighbourhood and loss function used to perform the approximation. This unification enables us to (1) state a no free lunch theorem for explanation methods, demonstrating that no method can perform optimally across all neighbourhoods, and (2) provide a guiding principle to choose among methods based on faithfulness to the black-box model. We empirically validate these theoretical results using various real-world datasets, model classes, and prediction tasks. By bringing diverse explanation methods into a common framework, this work (1) advances the conceptual understanding of these methods, revealing their shared local function approximation objective, properties, and relation to one another, and (2) guides the use of these methods in practice, providing a principled approach to choose among methods and paving the way for the creation of new ones.