Algebraic Multigrid Acceleration for Efficient Label Spreading

Modern machine learning models rely on large amounts of labeled data. However, manual annotation of large-scale datasets is expensive and time-consuming. Label spreading is a semi-supervised learning technique that addresses this challenge by propagating information from a few labeled examples to a larger pool of unlabeled data. Despite its effectiveness, its application to large-scale, high-dimensional datasets is limited by computational costs and memory constraints. To address these limitations, we propose Algebraic Multigrid Acceleration for Efficient Label Spreading (AMELS), an efficient label spreading framework that improves scalability by fast construction of neighborhood graphs and the incorporation of algebraic multigrid solvers. The latter is an iterative solver that replaces the ordinary random walk iteration typically performed in label spreading. Due to the multilevel nature of algebraic multigrid solvers, AMELS spreads given label information across a graph of any size in a single multigrid cycle. We demonstrate that AMELS achieves significant runtime reductions compared to existing implementations while also being more robust to hyperparameter choices in terms of both runtime and classification accuracy. Our framework therefore enables efficient label spreading on large-scale image datasets and produces accurate labels even when only a few labeled samples are available.

EMS Coreset: An Efficient Expectation-Maximization Algorithm for Sinkhorn Coreset

Coresets distill large datasets into small, representative subsets for efficient downstream learning. Yet Optimal Transport (OT)-based selection typically requires intensive computation of transport plans, limiting scalability. We introduce a scalable Sinkhorn coreset method that permits closed-form updates of the entropically regularized OT coupling by allowing non-uniform coreset weights. This produces centroids that generalize k-means via soft assignments. We establish asymptotic consistency of the selected measure and Lipschitz stability to data perturbations, providing accuracy and robustness guarantees. Across synthetic and real-world benchmarks, the proposed method achieves competitive or improved approximation quality while substantially reducing runtime compared to Wasserstein- and standard Sinkhorn-based coreset selection, especially at large scale.

Search Strategies for Optimal Classification and Regression Trees

Optimal decision trees (ODTs) are compact, interpretable machine learning models that globally optimize a given objective, but their scalability remains challenging. While recent work has proposed a variety of search strategies to improve scalability, the precise contribution of each strategy remains unclear. To address this gap, we introduce a general algorithmic framework for ODTs that instantiates previously used search strategies and enables the definition of new ones. This provides a common lens through which to understand and compare different strategies, which we use to empirically investigate the effect of 18 search strategies. Compared to the state of the art, the best strategy in our evaluation achieves significantly better anytime performance for classification, and improves runtime by more than an order of magnitude for regression.

Adaptive Nyström for Gaussian Process Regression

Gaussian Process Regression (GPR) is a robust framework for uncertainty quantification, yet its $O(n^3)$ complexity limits its scalability. Low-rank Nyström approximations can reduce this burden to $O(nm^2)$, but their accuracy depends heavily on the selection of landmark points. We propose an adaptive Nyström approach that greedily selects landmarks to minimize the trace residual of the kernel approximation error. Unlike static approximations, our method interleaves landmark expansion with hyperparameter optimization, allowing the selection process to adapt as the covariance structure is refined. Numerical experiments on five benchmark functions demonstrate that this method significantly outperforms random landmark selection in both accuracy and stability. It achieves predictive performance comparable to exact GP inference while maintaining linear scaling with respect to the sample size, providing a principled and efficient framework for large-scale computer experiments.

The K-SCAN Clustering Algorithm

In the Big Data era, the scalability of clustering algorithms constitutes a key challenge. Traditional density-based methods (e.g., DBSCAN) offer robustness to noise and the ability to detect non-linear clusters, yet their quadratic time complexity $O(N^2)$ drastically limits their applicability. Conversely, partitional algorithms (e.g., K-Means), with their linear complexity $O(N)$, impose sphericity on the resulting groups and fail in the presence of outliers. This paper presents K-SCAN -- a novel hybrid algorithm that optimizes this trade-off. The method integrates preliminary vector quantization (stochastic Mini-Batch K-Means) to extract a reduced set of weighted micro-clusters, followed by a subsequent density-based structural analysis. Empirical evaluation on datasets of up to $10^6$ samples confirms the linear computational complexity of the proposed solution. K-SCAN achieves more than a 3-fold speed-up over the hierarchical BIRCH algorithm, avoiding the costly management of tree-based structures. The method precisely identifies non-linear manifolds while maintaining structural stability (Adjusted Rand Index > 0.99), even with noise levels reaching 55\% of the data volume. The main limitation of the proposed algorithm, which could not be fully eliminated in the present study, remains its susceptibility to over-smoothing and its difficulty in separating clusters with highly heterogeneous local density. In complex visual spaces, this can lead to the loss of the finest topological details.

Integrating Background Knowledge for Scalable Causal Discovery

Expert background knowledge is often available in practical applications of causal discovery. Such constraints on the true causal graph can help causal discovery in terms of identifiability of causal effects and accuracy of the learned structure, but also in reducing the space of candidate causal graphs. As causal discovery can become computationally expensive for large number of variables, it is crucial to utilize background knowledge effectively during the causal discovery process. However, most current methods only use background knowledge in a postprocessing step after causal discovery to refine the learned graph. In this work, we develop a framework for utilizing background knowledge during the causal discovery process, focusing especially on scalable causal discovery methods that recover only a subset of the whole graph. We implement our framework for multiple algorithms and empirically show that utilizing background knowledge can both reduce computational requirements and increase the quality of the learned structures.

A scalable version of MADD for big-data classification

Distance-based classifiers are very popular, and the Euclidean distance is one of the most commonly used metrics in distance-based classifiers. However, classifiers based on the Euclidean distance often suffer in high-dimensional setups due to issues such as distance concentration, violation of neighborhood structures, and the presence of hubs. In high-dimension, low-sample-size (HDLSS) situations, a data-driven semi-metric called the Mean Absolute Difference of Distances (MADD) is known to circumvent these issues. But one major problem with MADD is that its computational complexity increases quadratically with the training sample size. As a result, the application of MADD becomes computationally challenging for big datasets that have both a high dimension as well as a large number of observations. In this paper, we propose a scalable version of MADD that significantly reduces its computational complexity while retaining its advantages. This speed-up is achieved by selecting a representative set during the computation of MADD. Further speed-ups are achieved by using the idea of Random Fourier Features, particularly when the sample size is very large. We establish that our proposed methods achieve performances similar to MADD but only at a fraction of its computing time, both theoretically as well as numerically. Our approach broadens the scope of MADD, allowing its use to big-data with a very large number of observations.

Scalable and Interpretable Representation Alignment with Ordinal Similarity

Evaluating representation similarity is fundamental to representation learning. However, existing metrics suffer from significant limitations: they lack interpretability due to shifting baselines, lack robustness to outliers, and are computationally intractable for large datasets, forcing reliance on heuristic approximations. To address this, we develop an ordinal-similarity framework, instantiated by the Triplet (TSI) and Quadruplet (QSI) Similarity Indices, which measure alignment by quantifying the consistency of ordinal relationships. We theoretically demonstrate this formulation is inherently interpretable, robust to outliers, and computationally efficient. Finally, we establish a formal equivalence between TSI and local neighborhood alignment, measured by Mutual Nearest Neighbors. Empirically, we validate these properties and show that ordinal similarity offers a scalable approach to measuring alignment, enabling practitioners to better understand and design representations.

Decomposing one-class support vector machine into an ensemble of one-data support vector machines

One-class classification (OCC) is a classification problem in which the training data contains only one class. The one-class support vector machine (OCSVM) is one of the most competitive OCC algorithms. However, OCSVM has scalability issues with large-scale datasets. This paper proposes the acceleration strategy of OCSVM. The idea is to decompose the dataset into samples and train OCSVM models for single data points. Subsequently, ensemble learning is applied to combine all models to compute the OCSVM model for the dataset. In addition, further acceleration is achieved through a data-reduction strategy with an OCSVM model trained on the average of the training samples. The experiment compared the proposal and traditional OCSVM using the Python package. The proposed strategy is faster than traditional OCSVM, while achieving similar classification results. Moreover, the proposed strategy can create one-to-one correspondence between samples and models. Source code is uploaded at https://github.com/ToshiHayashi/ODSVM

Scalable anomaly detection via a univariate Christoffel function

Anomaly detection plays a critical role in identifying unusual patterns across domains such as fraud detection, network intrusion, and system fault diagnosis. Recently, Christoffel function-based methods, rooted in polynomial optimization, have emerged as promising alternatives to deep learning due to their strong mathematical foundations and computational frugality. However, their practical applicability is hindered by the need to invert a matrix whose size grows exponentially with the data dimension, rendering the method intractable even for moderate-dimensional datasets. This paper addresses the dimensionality limitations of Christoffel function-based anomaly detection while preserving its key theoretical properties, i.e., the on-off support dichotomy behavior and the accurate support shape capture. We introduce UCF, a univariate Christoffel function which is based on the squared distance between the query point and the support points. Extensive experiments on the ADBench benchmark demonstrate that UCF consistently outperforms 14 state-of-the-art baselines in terms of Average Precision. By resolving the scalability bottleneck of the Christoffel Function, this work expands the toolkit of anomaly detection methods with a robust, theoretically grounded, and universally applicable approach.

Stable and Scalable Probabilistic Numerical Solvers for Stiff and High-Dimensional ODEs

Filtering-based probabilistic numerical solvers for ordinary differential equations (ODEs) have been established as a flexible and efficient simulation framework with built-in numerical uncertainty quantification. However, problems that are both stiff and high-dimensional remain a challenge, as current methods are either stable and have cubic cost in the ODE dimension, or scale linearly at the expense of stability. In this paper, we close this gap and develop probabilistic ODE solvers that are both stable and scalable. We propose two complementary strategies. First, we develop a matrix-free update step that uses Jacobian-vector products, iterative linear solvers, and stochastic covariance estimation to enable linear scaling, all while retaining stability. Second, we propose iterative re-linearization to further improve stability without sacrificing scalability, turning probabilistic ODE solvers into fully implicit methods. We evaluate the proposed approaches on a range of stiff and high-dimensional problems and demonstrate improved stability and scalability over established probabilistic solvers.

Transformed Latent Variable Multi-Output Gaussian Processes

Multi-Output Gaussian Processes (MOGPs) provide a principled probabilistic framework for modelling correlated outputs but face scalability bottlenecks when applied to datasets with high-dimensional output spaces. To maintain tractability, existing methods typically resort to restrictive assumptions, such as employing low-rank or sum-of-separable kernels, which can limit expressiveness. We propose the Transformed Latent Variable MOGP (T-LVMOGP), a novel framework that scales MOGPs to a massive number of outputs while preserving the capacity to capture meaningful inter-output dependencies. T-LVMOGP constructs a flexible multi-output deep kernel by mapping inputs and output-specific latent variables into an embedding space using a Lipschitz-regularised neural network. Combined with stochastic variational inference, our model effectively scales to high-dimensional output settings. Across diverse benchmarks, including climate modelling with over 10,000 outputs and zero-inflated spatial transcriptomics data, T-LVMOGP outperforms baselines in both predictive accuracy and computational efficiency.

FloatSOM: GPU-Accelerated, Distributed, Topology-Flexible Self-Organizing Maps

GPU-accelerated Self-Organizing Map (SOM) implementations are among the most competitive options for large-scale SOM analysis, but growing dataset sizes increasingly challenge their practical use because workloads no longer fit cleanly within device-memory limits. We introduce FloatSOM, a SOM framework for scalable training and deployment that supports multi-GPU execution, out-of-memory disk-backed streaming, and novel topologies beyond regular lattices. We evaluate FloatSOM on 14 synthetic and real benchmark datasets together with controlled speed scaling benchmarks, and show that these improved topologies, combined with topology-aware hyperparameter fine-tuning, yield lower quantization error than current state-of-the-art SOM baselines. FloatSOM also sustains this performance at large scale with high-throughput distributed execution; in the largest benchmark, it trains a 1024-node SOM network on 1,000,000,000 samples with 50 features in 6.16 minutes on 8 GPUs across two separate high-performance-computing nodes.