Daily Papers

Transformers have achieved remarkable success across a wide range of applications, and a growing body of work suggests that part of their strength comes from their ability to learn and execute algorithmic procedures. However, our understanding of how transformers learn such algorithms remains limited, especially in the presence of layer normalization (LN). In this work, we study principal component prediction as a concrete testbed for understanding the training dynamics of transformers with LN. We prove that a looped linear transformer with LN, trained by gradient descent, converges to a solution that implements the power method, with each self-attention layer performing one power iteration. Notably, the model is trained only for principal component prediction, rather than being explicitly supervised to implement the power method. Our finding thus reveals an "algorithmic implicit bias" of looped transformers with LN: principal-component prediction can in principle be achieved by many mechanisms, yet gradient descent selects one that realizes the power method. We further provide a concrete comparison between transformers with and without LN: even with layerwise guidance from power iterations, a transformer without LN cannot exactly learn the power method, whereas the corresponding transformer with LN can, leading to a provable performance gap in principal component prediction. Our results provide, to our knowledge, the first theoretical analysis of the training dynamics of looped and single-layer transformers with LN, and shed light on the role of LN in transformer models.

In this paper, we adapt triplet neural networks (TNNs) to a regression task, music emotion prediction. Since TNNs were initially introduced for classification, and not for regression, we propose a mechanism that allows them to provide meaningful low dimensional representations for regression tasks. We then use these new representations as the input for regression algorithms such as support vector machines and gradient boosting machines. To demonstrate the TNNs' effectiveness at creating meaningful representations, we compare them to different dimensionality reduction methods on music emotion prediction, i.e., predicting valence and arousal values from musical audio signals. Our results on the DEAM dataset show that by using TNNs we achieve 90% feature dimensionality reduction with a 9% improvement in valence prediction and 4% improvement in arousal prediction with respect to our baseline models (without TNN). Our TNN method outperforms other dimensionality reduction methods such as principal component analysis (PCA) and autoencoders (AE). This shows that, in addition to providing a compact latent space representation of audio features, the proposed approach has a higher performance than the baseline models.

We propose a two-step framework for predicting the implied volatility surface over time without static arbitrage. In the first step, we select features to represent the surface and predict them over time. In the second step, we use the predicted features to construct the implied volatility surface using a deep neural network (DNN) model by incorporating constraints that prevent static arbitrage. We consider three methods to extract features from the implied volatility data: principal component analysis, variational autoencoder and sampling the surface, and we predict these features using LSTM. Using a long time series of implied volatility data for S\&P500 index options to train our models, we find two feature construction methods, sampling the surface and variational autoencoders combined with DNN for surface construction, are the best performers in out-of-sample prediction. In particular, they outperform a classical method substantially. Furthermore, the DNN model for surface construction not only removes static arbitrage, but also significantly reduces the prediction error compared with a standard interpolation method. Our framework can also be used to simulate the dynamics of the implied volatility surface without static arbitrage.

Radiotherapy often involves a prolonged treatment period. During this time, patients may experience organ motion due to breathing and other physiological factors. Predicting and modeling this motion before treatment is crucial for ensuring precise radiation delivery. However, existing pre-treatment organ motion prediction methods primarily rely on deformation analysis using principal component analysis (PCA), which is highly dependent on registration quality and struggles to capture periodic temporal dynamics for motion modeling.In this paper, we observe that organ motion prediction closely resembles an autoregressive process, a technique widely used in natural language processing (NLP). Autoregressive models predict the next token based on previous inputs, naturally aligning with our objective of predicting future organ motion phases. Building on this insight, we reformulate organ motion prediction as an autoregressive process to better capture patient-specific motion patterns. Specifically, we acquire 4D CT scans for each patient before treatment, with each sequence comprising multiple 3D CT phases. These phases are fed into the autoregressive model to predict future phases based on prior phase motion patterns. We evaluate our method on a real-world test set of 4D CT scans from 50 patients who underwent radiotherapy at our institution and a public dataset containing 4D CT scans from 20 patients (some with multiple scans), totaling over 1,300 3D CT phases. The performance in predicting the motion of the lung and heart surpasses existing benchmarks, demonstrating its effectiveness in capturing motion dynamics from CT images. These results highlight the potential of our method to improve pre-treatment planning in radiotherapy, enabling more precise and adaptive radiation delivery.

The acute phase of the Covid-19 pandemic has made apparent the need for decision support based upon accurate epidemic modeling. This process is substantially hampered by under-reporting of cases and related data incompleteness issues. In this article we adopt the Bayesian paradigm and synthesize publicly available data via a discrete-time stochastic epidemic modeling framework. The models allow for estimating the total number of infections while accounting for the endemic phase of the pandemic. We assess the prediction of the infection rate utilizing mobility information, notably the principal components of the mobility data. We evaluate variational Bayes in this context and find that Hamiltonian Monte Carlo offers a robust inference alternative for such models. We elaborate upon vector analysis of the epidemic dynamics, thus enriching the traditional tools used for decision making. In particular, we show how certain 2-dimensional plots on the phase plane may yield intuitive information regarding the speed and the type of transmission dynamics. We investigate the potential of a two-stage analysis as a consequence of cutting feedback, for inference on certain functionals of the model parameters. Finally, we show that a point mass on critical parameters is overly restrictive and investigate informative priors as a suitable alternative.

Quantum technology has the potential to revolutionize how we acquire and process experimental data to learn about the physical world. An experimental setup that transduces data from a physical system to a stable quantum memory, and processes that data using a quantum computer, could have significant advantages over conventional experiments in which the physical system is measured and the outcomes are processed using a classical computer. We prove that, in various tasks, quantum machines can learn from exponentially fewer experiments than those required in conventional experiments. The exponential advantage holds in predicting properties of physical systems, performing quantum principal component analysis on noisy states, and learning approximate models of physical dynamics. In some tasks, the quantum processing needed to achieve the exponential advantage can be modest; for example, one can simultaneously learn about many noncommuting observables by processing only two copies of the system. Conducting experiments with up to 40 superconducting qubits and 1300 quantum gates, we demonstrate that a substantial quantum advantage can be realized using today's relatively noisy quantum processors. Our results highlight how quantum technology can enable powerful new strategies to learn about nature.

Face forgery detection encompasses multiple critical tasks, including identifying forged images and videos and localizing manipulated regions and temporal segments. Current approaches typically employ task-specific models with independent architectures, leading to computational redundancy and ignoring potential correlations across related tasks. We introduce OmniFD, a unified framework that jointly addresses four core face forgery detection tasks within a single model, i.e., image and video classification, spatial localization, and temporal localization. Our architecture consists of three principal components: (1) a shared Swin Transformer encoder that extracts unified 4D spatiotemporal representations from both images and video inputs, (2) a cross-task interaction module with learnable queries that dynamically captures inter-task dependencies through attention-based reasoning, and (3) lightweight decoding heads that transform refined representations into corresponding predictions for all FFD tasks. Extensive experiments demonstrate OmniFD's advantage over task-specific models. Its unified design leverages multi-task learning to capture generalized representations across tasks, especially enabling fine-grained knowledge transfer that facilitates other tasks. For example, video classification accuracy improves by 4.63% when image data are incorporated. Furthermore, by unifying images, videos and the four tasks within one framework, OmniFD achieves superior performance across diverse benchmarks with high efficiency and scalability, e.g., reducing 63% model parameters and 50% training time. It establishes a practical and generalizable solution for comprehensive face forgery detection in real-world applications. The source code is made available at https://github.com/haotianll/OmniFD.

Semi-supervised semantic segmentation (SSSS) faces persistent challenges in effectively leveraging unlabeled data, such as ineffective utilization of pseudo-labels, exacerbation of class imbalance biases, and neglect of prediction uncertainty. Current approaches often discard uncertain regions through strict thresholding favouring dominant classes. To address these limitations, we introduce a holistic framework that transforms uncertainty into a learning asset through four principal components: (1) fuzzy pseudo-labeling, which preserves soft class distributions from top-K predictions to enrich supervision; (2) uncertainty-aware dynamic weighting, that modulate pixel-wise contributions via entropy-based reliability scores; (3) adaptive class rebalancing, which dynamically adjust losses to counteract long-tailed class distributions; and (4) lightweight contrastive regularization, that encourage compact and discriminative feature embeddings. Extensive experiments on benchmarks demonstrate that our method outperforms current state-of-the-art approaches, achieving significant improvements in the segmentation of under-represented classes and ambiguous regions.

The predictive analysis of match outcomes and player momentum in professional tennis has long been a subject of scholarly debate. In this paper, we introduce a novel approach to game prediction by combining a multi-level fuzzy evaluation model with a CV-GRNN model. We first identify critical statistical indicators via Principal Component Analysis and then develop a two-tier fuzzy model based on the Wimbledon data. In addition, the results of Pearson Correlation Coefficient indicate that the momentum indicators, such as Player Win Streak and Score Difference, have a strong correlation among them, revealing insightful trends among players transitioning between losing and winning streaks. Subsequently, we refine the CV-GRNN model by incorporating 15 statistically significant indicators, resulting in an increase in accuracy to 86.64% and a decrease in MSE by 49.21%. This consequently strengthens the methodological framework for predicting tennis match outcomes, emphasizing its practical utility and potential for adaptation in various athletic contexts.

We study principal component analysis (PCA), where given a dataset in R^d from a distribution, the task is to find a unit vector v that approximately maximizes the variance of the distribution after being projected along v. Despite being a classical task, standard estimators fail drastically if the data contains even a small fraction of outliers, motivating the problem of robust PCA. Recent work has developed computationally-efficient algorithms for robust PCA that either take super-linear time or have sub-optimal error guarantees. Our main contribution is to develop a nearly-linear time algorithm for robust PCA with near-optimal error guarantees. We also develop a single-pass streaming algorithm for robust PCA with memory usage nearly-linear in the dimension.

In this paper, we study the problem of principal component analysis with generative modeling assumptions, adopting a general model for the observed matrix that encompasses notable special cases, including spiked matrix recovery and phase retrieval. The key assumption is that the underlying signal lies near the range of an L-Lipschitz continuous generative model with bounded k-dimensional inputs. We propose a quadratic estimator, and show that it enjoys a statistical rate of order frac{klog L{m}}, where m is the number of samples. We also provide a near-matching algorithm-independent lower bound. Moreover, we provide a variant of the classic power method, which projects the calculated data onto the range of the generative model during each iteration. We show that under suitable conditions, this method converges exponentially fast to a point achieving the above-mentioned statistical rate. We perform experiments on various image datasets for spiked matrix and phase retrieval models, and illustrate performance gains of our method to the classic power method and the truncated power method devised for sparse principal component analysis.

Principal component analysis (PCA) is a mainstay of modern data analysis - a black box that is widely used but (sometimes) poorly understood. The goal of this paper is to dispel the magic behind this black box. This manuscript focuses on building a solid intuition for how and why principal component analysis works. This manuscript crystallizes this knowledge by deriving from simple intuitions, the mathematics behind PCA. This tutorial does not shy away from explaining the ideas informally, nor does it shy away from the mathematics. The hope is that by addressing both aspects, readers of all levels will be able to gain a better understanding of PCA as well as the when, the how and the why of applying this technique.

Principal component analysis (PCA) is a tool to capture factors that explain variation in data. Across domains, data are now collected across multiple contexts (for example, individuals with different diseases, cells of different types, or words across texts). While the factors explaining variation in data are undoubtedly shared across subsets of contexts, no tools currently exist to systematically recover such factors. We develop multi-context principal component analysis (MCPCA), a theoretical and algorithmic framework that decomposes data into factors shared across subsets of contexts. Applied to gene expression, MCPCA reveals axes of variation shared across subsets of cancer types and an axis whose variability in tumor cells, but not mean, is associated with lung cancer progression. Applied to contextualized word embeddings from language models, MCPCA maps stages of a debate on human nature, revealing a discussion between science and fiction over decades. These axes are not found by combining data across contexts or by restricting to individual contexts. MCPCA is a principled generalization of PCA to address the challenge of understanding factors underlying data across contexts.

Principal Component Analysis (PCA) is a popular tool for dimensionality reduction and feature extraction in data analysis. There is a probabilistic version of PCA, known as Probabilistic PCA (PPCA). However, standard PCA and PPCA are not robust, as they are sensitive to outliers. To alleviate this problem, this paper introduces the Self-Paced Learning mechanism into PPCA, and proposes a novel method called Self-Paced Probabilistic Principal Component Analysis (SP-PPCA). Furthermore, we design the corresponding optimization algorithm based on the alternative search strategy and the expectation-maximization algorithm. SP-PPCA looks for optimal projection vectors and filters out outliers iteratively. Experiments on both synthetic problems and real-world datasets clearly demonstrate that SP-PPCA is able to reduce or eliminate the impact of outliers.

We present a simple picture of the training process of joint embedding self-supervised learning methods. We find that these methods learn their high-dimensional embeddings one dimension at a time in a sequence of discrete, well-separated steps. We arrive at this conclusion via the study of a linearized model of Barlow Twins applicable to the case in which the trained network is infinitely wide. We solve the training dynamics of this model from small initialization, finding that the model learns the top eigenmodes of a certain contrastive kernel in a stepwise fashion, and obtain a closed-form expression for the final learned representations. Remarkably, we then see the same stepwise learning phenomenon when training deep ResNets using the Barlow Twins, SimCLR, and VICReg losses. Our theory suggests that, just as kernel regression can be thought of as a model of supervised learning, kernel PCA may serve as a useful model of self-supervised learning.

One technique to visualize the training of neural networks is to perform PCA on the parameters over the course of training and to project to the subspace spanned by the first few PCA components. In this paper we compare this technique to the PCA of a high dimensional random walk. We compute the eigenvalues and eigenvectors of the covariance of the trajectory and prove that in the long trajectory and high dimensional limit most of the variance is in the first few PCA components, and that the projection of the trajectory onto any subspace spanned by PCA components is a Lissajous curve. We generalize these results to a random walk with momentum and to an Ornstein-Uhlenbeck processes (i.e., a random walk in a quadratic potential) and show that in high dimensions the walk is not mean reverting, but will instead be trapped at a fixed distance from the minimum. We finally compare the distribution of PCA variances and the PCA projected training trajectories of a linear model trained on CIFAR-10 and ResNet-50-v2 trained on Imagenet and find that the distribution of PCA variances resembles a random walk with drift.

Identifying low-dimensional latent structures within high-dimensional data has long been a central topic in the machine learning community, driven by the need for data compression, storage, transmission, and deeper data understanding. Traditional methods, such as principal component analysis (PCA) and autoencoders (AE), operate in an unsupervised manner, ignoring label information even when it is available. In this work, we introduce a unified method capable of learning latent spaces in both unsupervised and supervised settings. We formulate the problem as a nonlinear multiple-response regression within an index model context. By applying the generalized Stein's lemma, the latent space can be estimated without knowing the nonlinear link functions. Our method can be viewed as a nonlinear generalization of PCA. Moreover, unlike AE and other neural network methods that operate as "black boxes", our approach not only offers better interpretability but also reduces computational complexity while providing strong theoretical guarantees. Comprehensive numerical experiments and real data analyses demonstrate the superior performance of our method.

Accurate electricity load forecasting is essential for grid stability, resource optimization, and renewable energy integration. While transformer-based deep learning models like TimeGPT have gained traction in time-series forecasting, their effectiveness in long-term electricity load prediction remains uncertain. This study evaluates forecasting models ranging from classical regression techniques to advanced deep learning architectures using data from the ESD 2025 competition. The dataset includes two years of historical electricity load data, alongside temperature and global horizontal irradiance (GHI) across five sites, with a one-day-ahead forecasting horizon. Since actual test set load values remain undisclosed, leveraging predicted values would accumulate errors, making this a long-term forecasting challenge. We employ (i) Principal Component Analysis (PCA) for dimensionality reduction and (ii) frame the task as a regression problem, using temperature and GHI as covariates to predict load for each hour, (iii) ultimately stacking 24 models to generate yearly forecasts. Our results reveal that deep learning models, including TimeGPT, fail to consistently outperform simpler statistical and machine learning approaches due to the limited availability of training data and exogenous variables. In contrast, XGBoost, with minimal feature engineering, delivers the lowest error rates across all test cases while maintaining computational efficiency. This highlights the limitations of deep learning in long-term electricity forecasting and reinforces the importance of model selection based on dataset characteristics rather than complexity. Our study provides insights into practical forecasting applications and contributes to the ongoing discussion on the trade-offs between traditional and modern forecasting methods.

Neural network models of early sensory processing typically reduce the dimensionality of streaming input data. Such networks learn the principal subspace, in the sense of principal component analysis (PCA), by adjusting synaptic weights according to activity-dependent learning rules. When derived from a principled cost function these rules are nonlocal and hence biologically implausible. At the same time, biologically plausible local rules have been postulated rather than derived from a principled cost function. Here, to bridge this gap, we derive a biologically plausible network for subspace learning on streaming data by minimizing a principled cost function. In a departure from previous work, where cost was quantified by the representation, or reconstruction, error, we adopt a multidimensional scaling (MDS) cost function for streaming data. The resulting algorithm relies only on biologically plausible Hebbian and anti-Hebbian local learning rules. In a stochastic setting, synaptic weights converge to a stationary state which projects the input data onto the principal subspace. If the data are generated by a nonstationary distribution, the network can track the principal subspace. Thus, our result makes a step towards an algorithmic theory of neural computation.

In this reproduction study, we revisit recent claims that self-attention implements kernel principal component analysis (KPCA) (Teo et al., 2024), positing that (i) value vectors V capture the eigenvectors of the Gram matrix of the keys, and (ii) that self-attention projects queries onto the principal component axes of the key matrix K in a feature space. Our analysis reveals three critical inconsistencies: (1) No alignment exists between learned self-attention value vectors and what is proposed in the KPCA perspective, with average similarity metrics (optimal cosine similarity leq 0.32, linear CKA (Centered Kernel Alignment) leq 0.11, kernel CKA leq 0.32) indicating negligible correspondence; (2) Reported decreases in reconstruction loss J_proj, arguably justifying the claim that the self-attention minimizes the projection error of KPCA, are misinterpreted, as the quantities involved differ by orders of magnitude (sim!10^3); (3) Gram matrix eigenvalue statistics, introduced to justify that V captures the eigenvector of the gram matrix, are irreproducible without undocumented implementation-specific adjustments. Across 10 transformer architectures, we conclude that the KPCA interpretation of self-attention lacks empirical support.

Providing a model that achieves a strong predictive performance and is simultaneously interpretable by humans is one of the most difficult challenges in machine learning research due to the conflicting nature of these two objectives. To address this challenge, we propose a modification of the radial basis function neural network model by equipping its Gaussian kernel with a learnable precision matrix. We show that precious information is contained in the spectrum of the precision matrix that can be extracted once the training of the model is completed. In particular, the eigenvectors explain the directions of maximum sensitivity of the model revealing the active subspace and suggesting potential applications for supervised dimensionality reduction. At the same time, the eigenvectors highlight the relationship in terms of absolute variation between the input and the latent variables, thereby allowing us to extract a ranking of the input variables based on their importance to the prediction task enhancing the model interpretability. We conducted numerical experiments for regression, classification, and feature selection tasks, comparing our model against popular machine learning models, the state-of-the-art deep learning-based embedding feature selection techniques, and a transformer model for tabular data. Our results demonstrate that the proposed model does not only yield an attractive prediction performance compared to the competitors but also provides meaningful and interpretable results that potentially could assist the decision-making process in real-world applications. A PyTorch implementation of the model is available on GitHub at the following link. https://github.com/dannyzx/Gaussian-RBFNN

Dimensionality reduction is critical for deploying dense retrieval systems at scale, yet mainstream post-hoc methods face a fundamental trade-off: principal component analysis (PCA) preserves dominant variance but underutilizes representational capacity, while whitening enforces isotropy at the cost of amplifying noise in the heavy-tailed eigenspectrum of retrieval embeddings. Intermediate spectral scaling methods unify these extremes by reweighting dimensions with a power coefficient γ, but treat γ as a fixed hyperparameter that requires task-specific tuning. We show that the optimal scaling strength γ is not a global constant: it varies systematically with target dimensionality k and is governed by the signal-to-noise ratio (SNR) of the retained subspace. Based on this insight, we propose Spectral Tempering (SpecTemp), a learning-free method that derives an adaptive γ(k) directly from the corpus eigenspectrum using local SNR analysis and knee-point normalization, requiring no labeled data or validation-based search. Extensive experiments demonstrate that Spectral Tempering consistently achieves near-oracle performance relative to grid-searched γ^*(k) while remaining fully learning-free and model-agnostic. Our code is publicly available at https://anonymous.4open.science/r/SpecTemp-0D37.

t-distributed Stochastic Neighborhood Embedding (t-SNE) is a method for dimensionality reduction and visualization that has become widely popular in recent years. Efficient implementations of t-SNE are available, but they scale poorly to datasets with hundreds of thousands to millions of high dimensional data-points. We present Fast Fourier Transform-accelerated Interpolation-based t-SNE (FIt-SNE), which dramatically accelerates the computation of t-SNE. The most time-consuming step of t-SNE is a convolution that we accelerate by interpolating onto an equispaced grid and subsequently using the fast Fourier transform to perform the convolution. We also optimize the computation of input similarities in high dimensions using multi-threaded approximate nearest neighbors. We further present a modification to t-SNE called "late exaggeration," which allows for easier identification of clusters in t-SNE embeddings. Finally, for datasets that cannot be loaded into the memory, we present out-of-core randomized principal component analysis (oocPCA), so that the top principal components of a dataset can be computed without ever fully loading the matrix, hence allowing for t-SNE of large datasets to be computed on resource-limited machines.

Deep neural networks perform remarkably well on image classification tasks but remain vulnerable to carefully crafted adversarial perturbations. This work revisits linear dimensionality reduction as a simple, data-adapted defense. We empirically compare standard Principal Component Analysis (PCA) with its sparse variant (SPCA) as front-end feature extractors for downstream classifiers, and we complement these experiments with a theoretical analysis. On the theory side, we derive exact robustness certificates for linear heads applied to SPCA features: for both ell_infty and ell_2 threat models (binary and multiclass), the certified radius grows as the dual norms of W^top u shrink, where W is the projection and u the head weights. We further show that for general (non-linear) heads, sparsity reduces operator-norm bounds through a Lipschitz composition argument, predicting lower input sensitivity. Empirically, with a small non-linear network after the projection, SPCA consistently degrades more gracefully than PCA under strong white-box and black-box attacks while maintaining competitive clean accuracy. Taken together, the theory identifies the mechanism (sparser projections reduce adversarial leverage) and the experiments verify that this benefit persists beyond the linear setting. Our code is available at https://github.com/killian31/SPCARobustness.

Detecting visual anomalies in industrial inspection often requires training with only a few normal images per category. Recent few-shot methods achieve strong results employing foundation-model features, but typically rely on memory banks, auxiliary datasets, or multi-modal tuning of vision-language models. We therefore question whether such complexity is necessary given the feature representations of vision foundation models. To answer this question, we introduce SubspaceAD, a training-free method, that operates in two simple stages. First, patch-level features are extracted from a small set of normal images by a frozen DINOv2 backbone. Second, a Principal Component Analysis (PCA) model is fit to these features to estimate the low-dimensional subspace of normal variations. At inference, anomalies are detected via the reconstruction residual with respect to this subspace, producing interpretable and statistically grounded anomaly scores. Despite its simplicity, SubspaceAD achieves state-of-the-art performance across one-shot and few-shot settings without training, prompt tuning, or memory banks. In the one-shot anomaly detection setting, SubspaceAD achieves image-level and pixel-level AUROC of 97.1% and 97.5% on the MVTec-AD dataset, and 93.4% and 98.2% on the VisA dataset, respectively, surpassing prior state-of-the-art results. Code and demo are available at https://github.com/CLendering/SubspaceAD.

Robust principal component analysis (RPCA) decomposes an observation matrix into low-rank background and sparse object components. This capability has enabled its application in tasks ranging from image restoration to segmentation. However, traditional RPCA models suffer from computational burdens caused by matrix operations, reliance on finely tuned hyperparameters, and rigid priors that limit adaptability in dynamic scenarios. To solve these limitations, we propose RPCANet++, a sparse object segmentation framework that fuses the interpretability of RPCA with efficient deep architectures. Our approach unfolds a relaxed RPCA model into a structured network comprising a Background Approximation Module (BAM), an Object Extraction Module (OEM), and an Image Restoration Module (IRM). To mitigate inter-stage transmission loss in the BAM, we introduce a Memory-Augmented Module (MAM) to enhance background feature preservation, while a Deep Contrast Prior Module (DCPM) leverages saliency cues to expedite object extraction. Extensive experiments on diverse datasets demonstrate that RPCANet++ achieves state-of-the-art performance under various imaging scenarios. We further improve interpretability via visual and numerical low-rankness and sparsity measurements. By combining the theoretical strengths of RPCA with the efficiency of deep networks, our approach sets a new baseline for reliable and interpretable sparse object segmentation. Codes are available at our Project Webpage https://fengyiwu98.github.io/rpcanetx.

Graph neural networks aim to learn representations for graph-structured data and show impressive performance, particularly in node classification. Recently, many methods have studied the representations of GNNs from the perspective of optimization goals and spectral graph theory. However, the feature space that dominates representation learning has not been systematically studied in graph neural networks. In this paper, we propose to fill this gap by analyzing the feature space of both spatial and spectral models. We decompose graph neural networks into determined feature spaces and trainable weights, providing the convenience of studying the feature space explicitly using matrix space analysis. In particular, we theoretically find that the feature space tends to be linearly correlated due to repeated aggregations. Motivated by these findings, we propose 1) feature subspaces flattening and 2) structural principal components to expand the feature space. Extensive experiments verify the effectiveness of our proposed more comprehensive feature space, with comparable inference time to the baseline, and demonstrate its efficient convergence capability.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

Forecasting from partial observations is central to world modeling. Many recent methods represent the world through images, and reduce forecasting to stochastic video generation. Although such methods excel at realism and visual fidelity, predicting pixels is computationally intensive and not directly useful in many applications, as it requires translating RGB into signals useful for decision making. An alternative approach uses features from vision foundation models (VFMs) as world representations, performing deterministic regression to predict future world states. These features can be directly translated into actionable signals such as semantic segmentation and depth, while remaining computationally efficient. However, deterministic regression averages over multiple plausible futures, undermining forecast accuracy by failing to capture uncertainty. To address this crucial limitation, we introduce a generative forecaster that performs autoregressive flow matching in VFM feature space. Our key insight is that generative modeling in this space requires encoding VFM features into a compact latent space suitable for diffusion. We show that this latent space preserves information more effectively than previously used PCA-based alternatives, both for forecasting and other applications, such as image generation. Our latent predictions can be easily decoded into multiple useful and interpretable output modalities: semantic segmentation, depth, surface normals, and even RGB. With matched architecture and compute, our method produces sharper and more accurate predictions than regression across all modalities. Our results suggest that stochastic conditional generation of VFM features offers a promising and scalable foundation for future world models.

Predictive Coding (PC) is a theoretical framework in cognitive science suggesting that the human brain processes cognition through spatiotemporal prediction of the visual world. Existing studies have developed spatiotemporal prediction neural networks based on the PC theory, emulating its two core mechanisms: Correcting predictions from residuals and hierarchical learning. However, these models do not show the enhancement of prediction skills on real-world forecasting tasks and ignore the Precision Weighting mechanism of PC theory. The precision weighting mechanism posits that the brain allocates more attention to signals with lower precision, contributing to the cognitive ability of human brains. This work introduces the Cognitive Diffusion Probabilistic Models (CogDPM), which demonstrate the connection between diffusion probabilistic models and PC theory. CogDPM features a precision estimation method based on the hierarchical sampling capabilities of diffusion models and weight the guidance with precision weights estimated by the inherent property of diffusion models. We experimentally show that the precision weights effectively estimate the data predictability. We apply CogDPM to real-world prediction tasks using the United Kindom precipitation and ERA surface wind datasets. Our results demonstrate that CogDPM outperforms both existing domain-specific operational models and general deep prediction models by providing more proficient forecasting.

Dimensionality reduction techniques are fundamental for analyzing and visualizing high-dimensional data. With established methods like t-SNE and PCA presenting a trade-off between representational power and interpretability. This paper introduces a novel approach that bridges this gap by combining the interpretability of linear methods with the expressiveness of non-linear transformations. The proposed algorithm constructs a non-linear mapping between high-dimensional and low-dimensional spaces through a combination of linear transformations, each weighted by Gaussian functions. This architecture enables complex non-linear transformations while preserving the interpretability advantages of linear methods, as each transformation can be analyzed independently. The resulting model provides both powerful dimensionality reduction and transparent insights into the transformed space. Techniques for interpreting the learned transformations are presented, including methods for identifying suppressed dimensions and how space is expanded and contracted. These tools enable practitioners to understand how the algorithm preserves and modifies geometric relationships during dimensionality reduction. To ensure the practical utility of this algorithm, the creation of user-friendly software packages is emphasized, facilitating its adoption in both academia and industry.

The Distributional Principal Autoencoder (DPA) combines distributionally correct reconstruction with principal-component-like interpretability of the encodings. In this work, we provide exact theoretical guarantees on both fronts. First, we derive a closed-form relation linking each optimal level-set geometry to the data-distribution score. This result explains DPA's empirical ability to disentangle factors of variation of the data, as well as allows the score to be recovered directly from samples. When the data follows the Boltzmann distribution, we demonstrate that this relation yields an approximation of the minimum free-energy path for the Mueller-Brown potential in a single fit. Second, we prove that if the data lies on a manifold that can be approximated by the encoder, latent components beyond the manifold dimension are conditionally independent of the data distribution - carrying no additional information - and thus reveal the intrinsic dimension. Together, these results show that a single model can learn the data distribution and its intrinsic dimension with exact guarantees simultaneously, unifying two longstanding goals of unsupervised learning.

Previous research has shown that the principal singular vectors of a pre-trained model's weight matrices capture critical knowledge. In contrast, those associated with small singular values may contain noise or less reliable information. As a result, the LoRA-based parameter-efficient fine-tuning (PEFT) approach, which does not constrain the use of the spectral space, may not be effective for tasks that demand high representation capacity. In this study, we enhance existing PEFT techniques by incorporating the spectral information of pre-trained weight matrices into the fine-tuning process. We investigate spectral adaptation strategies with a particular focus on the additive adjustment of top singular vectors. This is accomplished by applying singular value decomposition (SVD) to the pre-trained weight matrices and restricting the fine-tuning within the top spectral space. Extensive speaker verification experiments on VoxCeleb1 and CN-Celeb1 demonstrate enhanced tuning performance with the proposed approach. Code is released at https://github.com/lizhepolyu/SpectralFT.

This book introduces the mathematical foundations and techniques that lead to the development and analysis of many of the algorithms that are used in machine learning. It starts with an introductory chapter that describes notation used throughout the book and serve at a reminder of basic concepts in calculus, linear algebra and probability and also introduces some measure theoretic terminology, which can be used as a reading guide for the sections that use these tools. The introductory chapters also provide background material on matrix analysis and optimization. The latter chapter provides theoretical support to many algorithms that are used in the book, including stochastic gradient descent, proximal methods, etc. After discussing basic concepts for statistical prediction, the book includes an introduction to reproducing kernel theory and Hilbert space techniques, which are used in many places, before addressing the description of various algorithms for supervised statistical learning, including linear methods, support vector machines, decision trees, boosting, or neural networks. The subject then switches to generative methods, starting with a chapter that presents sampling methods and an introduction to the theory of Markov chains. The following chapter describe the theory of graphical models, an introduction to variational methods for models with latent variables, and to deep-learning based generative models. The next chapters focus on unsupervised learning methods, for clustering, factor analysis and manifold learning. The final chapter of the book is theory-oriented and discusses concentration inequalities and generalization bounds.

Forecasting on sparse multivariate time series (MTS) aims to model the predictors of future values of time series given their incomplete past, which is important for many emerging applications. However, most existing methods process MTS's individually, and do not leverage the dynamic distributions underlying the MTS's, leading to sub-optimal results when the sparsity is high. To address this challenge, we propose a novel generative model, which tracks the transition of latent clusters, instead of isolated feature representations, to achieve robust modeling. It is characterized by a newly designed dynamic Gaussian mixture distribution, which captures the dynamics of clustering structures, and is used for emitting timeseries. The generative model is parameterized by neural networks. A structured inference network is also designed for enabling inductive analysis. A gating mechanism is further introduced to dynamically tune the Gaussian mixture distributions. Extensive experimental results on a variety of real-life datasets demonstrate the effectiveness of our method.

Multivariate time series is prevalent in many scientific and industrial domains. Modeling multivariate signals is challenging due to their long-range temporal dependencies and intricate interactions--both direct and indirect. To confront these complexities, we introduce a method of representing multivariate signals as nodes in a graph with edges indicating interdependency between them. Specifically, we leverage graph neural networks (GNN) and attention mechanisms to efficiently learn the underlying relationships within the time series data. Moreover, we suggest employing hierarchical signal decompositions running over the graphs to capture multiple spatial dependencies. The effectiveness of our proposed model is evaluated across various real-world benchmark datasets designed for long-term forecasting tasks. The results consistently showcase the superiority of our model, achieving an average 23\% reduction in mean squared error (MSE) compared to existing models.

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

This paper models the availability of bikes at San Francisco Bay Area Bike Share stations using machine learning algorithms. Random Forest (RF) and Least-Squares Boosting (LSBoost) were used as univariate regression algorithms, and Partial Least-Squares Regression (PLSR) was applied as a multivariate regression algorithm. The univariate models were used to model the number of available bikes at each station. PLSR was applied to reduce the number of required prediction models and reflect the spatial correlation between stations in the network. Results clearly show that univariate models have lower error predictions than the multivariate model. However, the multivariate model results are reasonable for networks with a relatively large number of spatially correlated stations. Results also show that station neighbors and the prediction horizon time are significant predictors. The most effective prediction horizon time that produced the least prediction error was 15 minutes.

The goal of this paper is to revisit Kernel Principal Component Analysis (KPCA) through dualization of a difference of convex functions. This allows to naturally extend KPCA to multiple objective functions and leads to efficient gradient-based algorithms avoiding the expensive SVD of the Gram matrix. Particularly, we consider objective functions that can be written as Moreau envelopes, demonstrating how to promote robustness and sparsity within the same framework. The proposed method is evaluated on synthetic and real-world benchmarks, showing significant speedup in KPCA training time as well as highlighting the benefits in terms of robustness and sparsity.

We propose SPARC, a lightweight continual learning framework for large language models (LLMs) that enables efficient task adaptation through prompt tuning in a lower-dimensional space. By leveraging principal component analysis (PCA), we identify a compact subspace of the training data. Optimizing prompts in this lower-dimensional space enhances training efficiency, as it focuses updates on the most relevant features while reducing computational overhead. Furthermore, since the model's internal structure remains unaltered, the extensive knowledge gained from pretraining is fully preserved, ensuring that previously learned information is not compromised during adaptation. Our method achieves high knowledge retention in both task-incremental and domain-incremental continual learning setups while fine-tuning only 0.04% of the model's parameters. Additionally, by integrating LoRA, we enhance adaptability to computational constraints, allowing for a tradeoff between accuracy and training cost. Experiments on the SuperGLUE benchmark demonstrate that our PCA-based prompt tuning combined with LoRA maintains full knowledge retention while improving accuracy, utilizing only 1% of the model's parameters. These results establish our approach as a scalable and resource-efficient solution for continual learning in LLMs.

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle to interpret, such as ensemble or deep learning models, creating a tension between accuracy and interpretability. In response, various methods have recently been proposed to help users interpret the predictions of complex models, but it is often unclear how these methods are related and when one method is preferable over another. To address this problem, we present a unified framework for interpreting predictions, SHAP (SHapley Additive exPlanations). SHAP assigns each feature an importance value for a particular prediction. Its novel components include: (1) the identification of a new class of additive feature importance measures, and (2) theoretical results showing there is a unique solution in this class with a set of desirable properties. The new class unifies six existing methods, notable because several recent methods in the class lack the proposed desirable properties. Based on insights from this unification, we present new methods that show improved computational performance and/or better consistency with human intuition than previous approaches.

Respiratory motion complicates accurate irradiation of thoraco-abdominal tumors during radiotherapy, as treatment-system latency entails target-location uncertainties. This work addresses frame forecasting in chest and liver cine MRI to compensate for such delays. We investigate RNNs trained with online learning algorithms, enabling adaptation to changing respiratory patterns via on-the-fly parameter updates, and transformers, increasingly common in time-series forecasting for their ability to capture long-term dependencies. Experiments used 12 sagittal thoracic and upper-abdominal cine-MRI sequences from ETH Zürich and OvGU; the OvGU data exhibited higher motion variability, noise, and lower contrast. PCA decomposes the Lucas-Kanade optical-flow field into static deformation modes and low-dimensional, time-dependent weights. We compare various methods for forecasting these weights: linear filters, population and sequence-specific transformer encoders, and RNNs trained with real-time recurrent learning (RTRL), unbiased online recurrent optimization, decoupled neural interfaces, and sparse one-step approximation (SnAp-1). Predicted displacements were used to warp the reference frame and generate future images. Prediction accuracy decreased with the horizon h. Linear regression performed best at short horizons (1.3mm geometrical error at h=0.32s, ETH Zürich dataset), while RTRL and SnAp-1 outperformed the other algorithms at medium-to-long horizons, with geometrical errors below 1.4mm and 2.8mm on the sequences from ETH Zürich and OvGU, respectively. The sequence-specific transformer was competitive for low-to-medium horizons, but transformers remained overall limited by data scarcity and domain shift between datasets. Predicted frames visually resembled the ground truth, with notable errors occurring near the diaphragm at end-inspiration and regions affected by out-of-plane motion.

Retrieval-Augmented Generation (RAG) has emerged as a powerful paradigm for grounding large language models in external knowledge sources, improving the precision of agents responses. However, high-dimensional language model embeddings, often in the range of hundreds to thousands of dimensions, can present scalability challenges in terms of storage and latency, especially when processing massive financial text corpora. This paper investigates the use of Principal Component Analysis (PCA) to reduce embedding dimensionality, thereby mitigating computational bottlenecks without incurring large accuracy losses. We experiment with a real-world dataset and compare different similarity and distance metrics under both full-dimensional and PCA-compressed embeddings. Our results show that reducing vectors from 3,072 to 110 dimensions provides a sizeable (up to 60times) speedup in retrieval operations and a sim 28.6times reduction in index size, with only moderate declines in correlation metrics relative to human-annotated similarity scores. These findings demonstrate that PCA-based compression offers a viable balance between retrieval fidelity and resource efficiency, essential for real-time systems such as Zanista AI's Newswitch platform. Ultimately, our study underscores the practicality of leveraging classical dimensionality reduction techniques to scale RAG architectures for knowledge-intensive applications in finance and trading, where speed, memory efficiency, and accuracy must jointly be optimized.

Attention Deficit Hyperactive Disorder (ADHD) is a common behavioral problem affecting children. In this work, we investigate the automatic classification of ADHD subjects using the resting state Functional Magnetic Resonance Imaging (fMRI) sequences of the brain. We show that the brain can be modeled as a functional network, and certain properties of the networks differ in ADHD subjects from control subjects. We compute the pairwise correlation of brain voxels' activity over the time frame of the experimental protocol which helps to model the function of a brain as a network. Different network features are computed for each of the voxels constructing the network. The concatenation of the network features of all the voxels in a brain serves as the feature vector. Feature vectors from a set of subjects are then used to train a PCA-LDA (principal component analysis-linear discriminant analysis) based classifier. We hypothesized that ADHD-related differences lie in some specific regions of the brain and using features only from those regions is sufficient to discriminate ADHD and control subjects. We propose a method to create a brain mask that includes the useful regions only and demonstrate that using the feature from the masked regions improves classification accuracy on the test data set. We train our classifier with 776 subjects and test on 171 subjects provided by The Neuro Bureau for the ADHD-200 challenge. We demonstrate the utility of graph-motif features, specifically the maps that represent the frequency of participation of voxels in network cycles of length 3. The best classification performance (69.59%) is achieved using 3-cycle map features with masking. Our proposed approach holds promise in being able to diagnose and understand the disorder.

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of ell_1 regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.

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

In this paper, we introduce a novel method of neural network weight compression. In our method, we store weight tensors as sparse, quantized matrix factors, whose product is computed on the fly during inference to generate the target model's weights. We use projected gradient descent methods to find quantized and sparse factorization of the weight tensors. We show that this approach can be seen as a unification of weight SVD, vector quantization, and sparse PCA. Combined with end-to-end fine-tuning our method exceeds or is on par with previous state-of-the-art methods in terms of the trade-off between accuracy and model size. Our method is applicable to both moderate compression regimes, unlike vector quantization, and extreme compression regimes.

In this article, we develop an asymptotic method for constructing confidence regions for the set of all linear subspaces arising from PCA, from which we derive hypothesis tests on this set. Our method is based on the geometry of Riemannian manifolds with which some sets of linear subspaces are endowed.

The mixture model is undoubtedly one of the greatest contributions to clustering. For continuous data, Gaussian models are often used and the Expectation-Maximization (EM) algorithm is particularly suitable for estimating parameters from which clustering is inferred. If these models are particularly popular in various domains including image clustering, they however suffer from the dimensionality and also from the slowness of convergence of the EM algorithm. However, the Classification EM (CEM) algorithm, a classifying version, offers a fast convergence solution while dimensionality reduction still remains a challenge. Thus we propose in this paper an algorithm combining simultaneously and non-sequentially the two tasks --Data embedding and Clustering-- relying on Principal Component Analysis (PCA) and CEM. We demonstrate the interest of such approach in terms of clustering and data embedding. We also establish different connections with other clustering approaches.

The Evidence Lower Bound (ELBO) is a quantity that plays a key role in variational inference. It can also be used as a criterion in model selection. However, though extremely popular in practice in the variational Bayes community, there has never been a general theoretic justification for selecting based on the ELBO. In this paper, we show that the ELBO maximization strategy has strong theoretical guarantees, and is robust to model misspecification while most works rely on the assumption that one model is correctly specified. We illustrate our theoretical results by an application to the selection of the number of principal components in probabilistic PCA.

Existing point cloud completion methods struggle to balance high-quality reconstruction with computational efficiency. To address this, we propose PPC-MT, a novel parallel framework for point cloud completion leveraging a hybrid Mamba-Transformer architecture. Our approach introduces an innovative parallel completion strategy guided by Principal Component Analysis (PCA), which imposes a geometrically meaningful structure on unordered point clouds, transforming them into ordered sets and decomposing them into multiple subsets. These subsets are reconstructed in parallel using a multi-head reconstructor. This structured parallel synthesis paradigm significantly enhances the uniformity of point distribution and detail fidelity, while preserving computational efficiency. By integrating Mamba's linear complexity for efficient feature extraction during encoding with the Transformer's capability to model fine-grained multi-sequence relationships during decoding, PPC-MT effectively balances efficiency and reconstruction accuracy. Extensive quantitative and qualitative experiments on benchmark datasets, including PCN, ShapeNet-55/34, and KITTI, demonstrate that PPC-MT outperforms state-of-the-art methods across multiple metrics, validating the efficacy of our proposed framework.

We study the problem of learning generative models for discrete sequences in a continuous embedding space. Whereas prior approaches typically operate in Euclidean space or on the probability simplex, we instead work on the sphere mathbb S^{d-1}. There the von Mises-Fisher (vMF) distribution induces a natural noise process and admits a closed-form conditional score. The conditional velocity is in general intractable. Exploiting the radial symmetry of the vMF density we reduce the continuity equation on mathbb S^{d-1} to a scalar ODE in the cosine similarity, whose unique bounded solution determines the velocity. The marginal velocity and marginal score on (mathbb S^{d-1})^L both decompose into posterior-weighted tangent sums that differ only by per-token scalar weights. This gives access to both ODE and predictor-corrector (PC) sampling. The posterior is the only learned object, trained by a cross-entropy loss. Experiments compare the vMF path against geodesic and Euclidean alternatives. The combination of vMF and PC sampling significantly improves results on Sudoku and language modeling.

Post-training quantization (PTQ) of large language models (LLMs) holds the promise in reducing the prohibitive computational cost at inference time. Quantization of all weight, activation and key-value (KV) cache tensors to 4-bit without significantly degrading generalizability is challenging, due to the high quantization error caused by extreme outliers in activations. To tackle this problem, we propose ResQ, a PTQ method that pushes further the state-of-the-art. By means of principal component analysis (PCA), it identifies a low-rank subspace (in practice 1/8 of the hidden dimension) in which activation variances are highest, and keep the coefficients within this subspace in high precision, e.g. 8-bit, while quantizing the rest to 4-bit. Within each subspace, invariant random rotation is applied to further suppress outliers. We show that this is a provably optimal mixed precision quantization scheme that minimizes error. With the Llama and Qwen2.5 families of models, we demonstrate that ResQ outperforms recent uniform and mixed precision PTQ methods on a variety of benchmarks, achieving up to 33\% lower perplexity on Wikitext than the next best method SpinQuant, and upto 3\times speedup over 16-bit baseline. Code is available at https://github.com/utkarsh-dmx/project-resq.

We propose Feature-aligned N-BEATS as a domain-generalized time series forecasting model. It is a nontrivial extension of N-BEATS with doubly residual stacking principle (Oreshkin et al. [45]) into a representation learning framework. In particular, it revolves around marginal feature probability measures induced by the intricate composition of residual and feature extracting operators of N-BEATS in each stack and aligns them stack-wise via an approximate of an optimal transport distance referred to as the Sinkhorn divergence. The training loss consists of an empirical risk minimization from multiple source domains, i.e., forecasting loss, and an alignment loss calculated with the Sinkhorn divergence, which allows the model to learn invariant features stack-wise across multiple source data sequences while retaining N-BEATS's interpretable design and forecasting power. Comprehensive experimental evaluations with ablation studies are provided and the corresponding results demonstrate the proposed model's forecasting and generalization capabilities.

In this paper, we propose a speed-up approach for subclass discriminant analysis and formulate a novel efficient multi-view solution to it. The speed-up approach is developed based on graph embedding and spectral regression approaches that involve eigendecomposition of the corresponding Laplacian matrix and regression to its eigenvectors. We show that by exploiting the structure of the between-class Laplacian matrix, the eigendecomposition step can be substituted with a much faster process. Furthermore, we formulate a novel criterion for multi-view subclass discriminant analysis and show that an efficient solution for it can be obtained in a similar to the single-view manner. We evaluate the proposed methods on nine single-view and nine multi-view datasets and compare them with related existing approaches. Experimental results show that the proposed solutions achieve competitive performance, often outperforming the existing methods. At the same time, they significantly decrease the training time.

Understanding geometric properties of natural language processing models' latent spaces allows the manipulation of these properties for improved performance on downstream tasks. One such property is the amount of data spread in a model's latent space, or how fully the available latent space is being used. In this work, we define data spread and demonstrate that the commonly used measures of data spread, Average Cosine Similarity and a partition function min/max ratio I(V), do not provide reliable metrics to compare the use of latent space across models. We propose and examine eight alternative measures of data spread, all but one of which improve over these current metrics when applied to seven synthetic data distributions. Of our proposed measures, we recommend one principal component-based measure and one entropy-based measure that provide reliable, relative measures of spread and can be used to compare models of different sizes and dimensionalities.

KV cache has become a de facto technique for the inference of large language models (LLMs), where tensors of shape (layer number, head number, sequence length, feature dimension) are introduced to cache historical information for self-attention. As the size of the model and data grows, the KV cache can quickly become a bottleneck within the system in both storage and memory transfer. To address this, prior studies usually focus on the first three axes of the cache tensors for compression. This paper supplements them, focusing on the feature dimension axis, by utilizing low-rank projection matrices to transform the cache features into spaces with reduced dimensions. We begin by investigating the canonical orthogonal projection method for data compression through principal component analysis (PCA). We observe the issue with PCA projection where significant performance degradation is observed at low compression rates. To bridge the gap, we propose to directly tune the orthogonal projection matrices with a distillation objective using an elaborate Matryoshka training strategy. After training, we adaptively search for the optimal compression rates for various layers and heads given varying compression budgets. Compared to previous works, our method can easily embrace pre-trained LLMs and hold a smooth tradeoff between performance and compression rate. We empirically witness the high data efficiency of our training procedure and find that our method can sustain over 90% performance with an average KV cache compression rate of 60% (and up to 75% in certain extreme scenarios) for popular LLMs like LLaMA2-7B-base and Mistral-7B-v0.3-base.

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

The estimation of loss distributions for dynamic portfolios requires the simulation of scenarios representing realistic joint dynamics of their components. We propose a novel data-driven approach for simulating realistic, high-dimensional multi-asset scenarios, focusing on accurately representing tail risk for a class of static and dynamic trading strategies. We exploit the joint elicitability property of Value-at-Risk (VaR) and Expected Shortfall (ES) to design a Generative Adversarial Network (GAN) that learns to simulate price scenarios preserving these tail risk features. We demonstrate the performance of our algorithm on synthetic and market data sets through detailed numerical experiments. In contrast to previously proposed data-driven scenario generators, our proposed method correctly captures tail risk for a broad class of trading strategies and demonstrates strong generalization capabilities. In addition, combining our method with principal component analysis of the input data enhances its scalability to large-dimensional multi-asset time series, setting our framework apart from the univariate settings commonly considered in the literature.

The recent boom of linear forecasting models questions the ongoing passion for architectural modifications of Transformer-based forecasters. These forecasters leverage Transformers to model the global dependencies over temporal tokens of time series, with each token formed by multiple variates of the same timestamp. However, Transformers are challenged in forecasting series with larger lookback windows due to performance degradation and computation explosion. Besides, the embedding for each temporal token fuses multiple variates that represent potential delayed events and distinct physical measurements, which may fail in learning variate-centric representations and result in meaningless attention maps. In this work, we reflect on the competent duties of Transformer components and repurpose the Transformer architecture without any modification to the basic components. We propose iTransformer that simply applies the attention and feed-forward network on the inverted dimensions. Specifically, the time points of individual series are embedded into variate tokens which are utilized by the attention mechanism to capture multivariate correlations; meanwhile, the feed-forward network is applied for each variate token to learn nonlinear representations. The iTransformer model achieves state-of-the-art on challenging real-world datasets, which further empowers the Transformer family with promoted performance, generalization ability across different variates, and better utilization of arbitrary lookback windows, making it a nice alternative as the fundamental backbone of time series forecasting. Code is available at this repository: https://github.com/thuml/iTransformer.

Recent space-borne and ground-based observations provide photometric measurements as time series. The effect of interstellar dust extinction in the near-infrared range is only 10% of that measured in the V band. However, the sensitivity of the light curve shape to the physical parameters in the near-infrared is much lower. So, interpreting these types of data sets requires new approaches like the different large-scale surveys, which create similar problems with big data. Using a selected data set, we provide a method for applying routines implemented in R to extract most information of measurements to determine physical parameters, which can also be used in automatic classification schemes and pipeline processing. We made a multivariate classification of 131 Cepheid light curves (LC) in J, H, and K colors, where all the LCs were represented in 20D parameter space in these colors separately. Performing a Principal Component Analysis (PCA), we got an orthogonal coordinate system and squared Euclidean distances between LCs, with 6 significant eigenvalues, reducing the 20-dimension to 6. We also estimated the optimal number of partitions of similar objects and found it to be equal to 7 in each color; their dependence on the period, absolute magnitude, amplitude, and metallicity are also discussed. We computed the Spearman rank correlations, showing that periods and absolute magnitudes correlate with the first three PCs significantly. The first two PC are also found to have a relationship with the amplitude, but the metallicity effects are only marginal. The method shown can be generalized and implemented in unsupervised classification schemes and analysis of mixed and biased samples. The analysis of our Classical Cepheid near-infrared LC sample showed that the J, H, K curves are insufficient for determination of stellar metallicity, with mass being the key factor shaping them.

Recent advances in diffusion and flow matching models have highlighted a shift in the preferred prediction target -- moving from noise (varepsilon) and velocity (v) to direct data (x) prediction -- particularly in high-dimensional settings. However, a formal explanation of why the optimal target depends on the specific properties of the data remains elusive. In this work, we provide a theoretical framework based on a generalized prediction formulation that accommodates arbitrary output targets, of which varepsilon-, v-, and x-prediction are special cases. We derive the analytical relationship between data's geometry and the optimal prediction target, offering a rigorous justification for why x-prediction becomes superior when the ambient dimension significantly exceeds the data's intrinsic dimension. Furthermore, while our theory identifies dimensionality as the governing factor for the optimal prediction target, the intrinsic dimension of manifold-bound data is typically intractable to estimate in practice. To bridge this gap, we propose k-Diff, a framework that employs a data-driven approach to learn the optimal prediction parameter k directly from data, bypassing the need for explicit dimension estimation. Extensive experiments in both latent-space and pixel-space image generation demonstrate that k-Diff consistently outperforms fixed-target baselines across varying architectures and data scales, providing a principled and automated approach to enhancing generative performance.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

The clustering problem, and more generally, latent factor discovery --or latent space inference-- is formulated in terms of the Wasserstein barycenter problem from optimal transport. The objective proposed is the maximization of the variability attributable to class, further characterized as the minimization of the variance of the Wasserstein barycenter. Existing theory, which constrains the transport maps to rigid translations, is extended to affine transformations. The resulting non-parametric clustering algorithms include k-means as a special case and exhibit more robust performance. A continuous version of these algorithms discovers continuous latent variables and generalizes principal curves. The strength of these algorithms is demonstrated by tests on both artificial and real-world data sets.

We analyze the Accelerated Noisy Power Method, an algorithm for Principal Component Analysis in the setting where only inexact matrix-vector products are available, which can arise for instance in decentralized PCA. While previous works have established that acceleration can improve convergence rates compared to the standard Noisy Power Method, these guarantees require overly restrictive upper bounds on the magnitude of the perturbations, limiting their practical applicability. We provide an improved analysis of this algorithm, which preserves the accelerated convergence rate under much milder conditions on the perturbations. We show that our new analysis is worst-case optimal, in the sense that the convergence rate cannot be improved, and that the noise conditions we derive cannot be relaxed without sacrificing convergence guarantees. We demonstrate the practical relevance of our results by deriving an accelerated algorithm for decentralized PCA, which has similar communication costs to non-accelerated methods. To our knowledge, this is the first decentralized algorithm for PCA with provably accelerated convergence.

This paper introduces Least Volume-a simple yet effective regularization inspired by geometric intuition-that can reduce the necessary number of latent dimensions needed by an autoencoder without requiring any prior knowledge of the intrinsic dimensionality of the dataset. We show that the Lipschitz continuity of the decoder is the key to making it work, provide a proof that PCA is just a linear special case of it, and reveal that it has a similar PCA-like importance ordering effect when applied to nonlinear models. We demonstrate the intuition behind the regularization on some pedagogical toy problems, and its effectiveness on several benchmark problems, including MNIST, CIFAR-10 and CelebA.

Deep subspace clustering (DSC) networks based on self-expressive model learn representation matrix, often implemented in terms of fully connected network, in the embedded space. After the learning is finished, representation matrix is used by spectral clustering module to assign labels to clusters. However, such approach ignores complementary information that exist in other layers of the encoder (including the input data themselves). Herein, we apply selected linear subspace clustering algorithm to learn representation matrices from representations learned by all layers of encoder network including the input data. Afterward, we learn a multilayer graph that in a multi-view like manner integrates information from graph Laplacians of all used layers. That improves further performance of selected DSC network. Furthermore, we also provide formulation of our approach to cluster out-of-sample/test data points. We validate proposed approach on four well-known datasets with two DSC networks as baseline models. In almost all the cases, proposed approach achieved statistically significant improvement in three performance metrics. MATLAB code of proposed algorithm is posted on https://github.com/lovro-sinda/MLG-DSC.

Often we wish to predict a large number of variables that depend on each other as well as on other observed variables. Structured prediction methods are essentially a combination of classification and graphical modeling, combining the ability of graphical models to compactly model multivariate data with the ability of classification methods to perform prediction using large sets of input features. This tutorial describes conditional random fields, a popular probabilistic method for structured prediction. CRFs have seen wide application in natural language processing, computer vision, and bioinformatics. We describe methods for inference and parameter estimation for CRFs, including practical issues for implementing large scale CRFs. We do not assume previous knowledge of graphical modeling, so this tutorial is intended to be useful to practitioners in a wide variety of fields.

Self-attention is usually described as a flexible, content-adaptive way to mix a token with information from its past. We reinterpret causal self-attention transformers, the backbone of modern foundation models, within a probabilistic framework, much as classical PCA is extended to probabilistic PCA. This reformulation reveals a key structural consequence of the underlying change of variables: a barrier constraint emerges on the parameters of self-attention. The resulting geometry exposes a degeneracy boundary where the attention-induced mapping becomes locally ill-conditioned, yielding a stability-margin interpretation analogous to the margin in support vector machines. This, in turn, naturally gives rise to the concept of support tokens. We further show that causal transformers define a consistent stochastic process over infinite token sequences, providing a rigorous probabilistic foundation for sequence modeling. Building on this view, we derive a Bayesian MAP training objective that requires only a minimal modification to standard LLM training: adding a smooth log-barrier penalty to the usual cross-entropy loss. Empirically, the resulting training objective improves robustness to input perturbations and sharpens the margin geometry of the learned representations without sacrificing out-of-sample accuracy.

This paper studies sequence modeling for prediction tasks with long range dependencies. We propose a new formulation for state space models (SSMs) based on learning linear dynamical systems with the spectral filtering algorithm (Hazan et al. (2017)). This gives rise to a novel sequence prediction architecture we call a spectral state space model. Spectral state space models have two primary advantages. First, they have provable robustness properties as their performance depends on neither the spectrum of the underlying dynamics nor the dimensionality of the problem. Second, these models are constructed with fixed convolutional filters that do not require learning while still outperforming SSMs in both theory and practice. The resulting models are evaluated on synthetic dynamical systems and long-range prediction tasks of various modalities. These evaluations support the theoretical benefits of spectral filtering for tasks requiring very long range memory.

In this work we propose for the first time a transformer-based framework for unsupervised representation learning of multivariate time series. Pre-trained models can be potentially used for downstream tasks such as regression and classification, forecasting and missing value imputation. By evaluating our models on several benchmark datasets for multivariate time series regression and classification, we show that not only does our modeling approach represent the most successful method employing unsupervised learning of multivariate time series presented to date, but also that it exceeds the current state-of-the-art performance of supervised methods; it does so even when the number of training samples is very limited, while offering computational efficiency. Finally, we demonstrate that unsupervised pre-training of our transformer models offers a substantial performance benefit over fully supervised learning, even without leveraging additional unlabeled data, i.e., by reusing the same data samples through the unsupervised objective.

Feature learning is widely regarded as the key mechanism distinguishing neural networks from fixed-kernel methods, yet its impact on the induced function space remains poorly understood. In this work, we precisely characterize how the function space spanned by the features of a two-layer neural network evolves during gradient descent training. We prove that, in the high-dimensional proportional regime, after a large gradient step the post-update feature distribution is well approximated by a target-dependent spiked Gaussian covariance. This induces a data-adaptive kernel that reshapes the function space and modifies its spectral structure. Our analysis reveals that feature learning can be interpreted as a distributional transformation in either parameter space or input space, equivalently as the introduction of a target-dependent kernel. In particular, it selectively amplifies eigenvalues aligned with the target direction and mixes leading eigenfunctions, coupling the top radial mode with a target-aligned quadratic harmonic. Overall, our results provide a precise function-space perspective on early-stage feature learning: rather than just rescaling a fixed kernel, gradient descent induces a data-adaptive deformation that preferentially enhances directions aligned with the signal in the data.

We investigate parameter-efficient fine-tuning (PEFT) methods that can provide good accuracy under limited computational and memory budgets in the context of large language models (LLMs). We present a new PEFT method called Robust Adaptation (RoSA) inspired by robust principal component analysis (PCA) that jointly trains low-rank and highly-sparse components on top of a set of fixed pretrained weights to efficiently approximate the performance of a full-fine-tuning (FFT) solution. Across a series of challenging generative tasks such as grade-school math and SQL query generation, which require fine-tuning for good performance, we show that RoSA outperforms both LoRA and pure sparse fine-tuning, at the same parameter budget. We provide system support for RoSA to complement the training algorithm, specifically in the form of sparse GPU kernels which enable memory- and computationally-efficient training. Our code will be made available at https://github.com/IST-DASLab/RoSA.

Domain Generalization (DG) aims to learn representations robust to distribution shifts. Recent geometric alignment methods, such as CPCANet, extract domain-invariant structures through batch-wise Common Principal Component Analysis (CPCA). However, CPCANet suffers from rank-deficient covariance estimation due to the small-sample-size issue in mini-batch training. To address this limitation, we propose Projection Pursuit CPCANet (PP-CPCANet), a covariance-free framework that learns a global orthogonal basis on the Stiefel manifold and jointly optimizes it with network parameters via the Cayley transform. We further introduce a symmetry-breaking detached-median PP dispersion objective to extract common principal components (CPCs) with dense and robust optimization signals. Experiments on four DG benchmarks show that PP-CPCANet achieves SOTA performance while maintaining stable training.

Anomaly Detection (AD) in images is a fundamental computer vision problem and refers to identifying images and image substructures that deviate significantly from the norm. Popular AD algorithms commonly try to learn a model of normality from scratch using task specific datasets, but are limited to semi-supervised approaches employing mostly normal data due to the inaccessibility of anomalies on a large scale combined with the ambiguous nature of anomaly appearance. We follow an alternative approach and demonstrate that deep feature representations learned by discriminative models on large natural image datasets are well suited to describe normality and detect even subtle anomalies in a transfer learning setting. Our model of normality is established by fitting a multivariate Gaussian (MVG) to deep feature representations of classification networks trained on ImageNet using normal data only. By subsequently applying the Mahalanobis distance as the anomaly score we outperform the current state of the art on the public MVTec AD dataset, achieving an AUROC value of 95.8 pm 1.2 (mean pm SEM) over all 15 classes. We further investigate why the learned representations are discriminative to the AD task using Principal Component Analysis. We find that the principal components containing little variance in normal data are the ones crucial for discriminating between normal and anomalous instances. This gives a possible explanation to the often sub-par performance of AD approaches trained from scratch using normal data only. By selectively fitting a MVG to these most relevant components only, we are able to further reduce model complexity while retaining AD performance. We also investigate setting the working point by selecting acceptable False Positive Rate thresholds based on the MVG assumption. Code available at https://github.com/ORippler/gaussian-ad-mvtec

Self-predictive unsupervised learning methods such as BYOL or SimSiam have shown impressive results, and counter-intuitively, do not collapse to trivial representations. In this work, we aim at exploring the simplest possible mathematical arguments towards explaining the underlying mechanisms behind self-predictive unsupervised learning. We start with the observation that those methods crucially rely on the presence of a predictor network (and stop-gradient). With simple linear algebra, we show that when using a linear predictor, the optimal predictor is close to an orthogonal projection, and propose a general framework based on orthonormalization that enables to interpret and give intuition on why BYOL works. In addition, this framework demonstrates the crucial role of the exponential moving average and stop-gradient operator in BYOL as an efficient orthonormalization mechanism. We use these insights to propose four new closed-form predictor variants of BYOL to support our analysis. Our closed-form predictors outperform standard linear trainable predictor BYOL at 100 and 300 epochs (top-1 linear accuracy on ImageNet).

Existing approaches to the crime prediction problem are unsuccessful in expressing the details since they assign the probability values to large regions. This paper introduces a new architecture with the graph convolutional networks (GCN) and multivariate Gaussian distributions to perform high-resolution forecasting that applies to any spatiotemporal data. We tackle the sparsity problem in high resolution by leveraging the flexible structure of GCNs and providing a subdivision algorithm. We build our model with Graph Convolutional Gated Recurrent Units (Graph-ConvGRU) to learn spatial, temporal, and categorical relations. In each node of the graph, we learn a multivariate probability distribution from the extracted features of GCNs. We perform experiments on real-life and synthetic datasets, and our model obtains the best validation and the best test score among the baseline models with significant improvements. We show that our model is not only generative but also precise.

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.

Retrieval-Augmented Generation enhances language models by retrieving relevant information from external knowledge bases, relying on high-dimensional vector embeddings typically stored in float32 precision. However, storing these embeddings at scale presents significant memory challenges. To address this issue, we systematically investigate on MTEB benchmark two complementary optimization strategies: quantization, evaluating standard formats (float16, int8, binary) and low-bit floating-point types (float8), and dimensionality reduction, assessing methods like PCA, Kernel PCA, UMAP, Random Projections and Autoencoders. Our results show that float8 quantization achieves a 4x storage reduction with minimal performance degradation (<0.3%), significantly outperforming int8 quantization at the same compression level, being simpler to implement. PCA emerges as the most effective dimensionality reduction technique. Crucially, combining moderate PCA (e.g., retaining 50% dimensions) with float8 quantization offers an excellent trade-off, achieving 8x total compression with less performance impact than using int8 alone (which provides only 4x compression). To facilitate practical application, we propose a methodology based on visualizing the performance-storage trade-off space to identify the optimal configuration that maximizes performance within their specific memory constraints.

A basic algorithmic task in automated video surveillance is to separate background and foreground objects. Camera tampering, noisy videos, low frame rate, etc., pose difficulties in solving the problem. A general approach that classifies the tampered frames, and performs subsequent analysis on the remaining frames after discarding the tampered ones, results in loss of information. Several robust methods based on robust principal component analysis (PCA) have been introduced to solve this problem. To date, considerable effort has been expended to develop robust PCA via Principal Component Pursuit (PCP) methods with reduced computational cost and visually appealing foreground detection. However, the convex optimizations used in these algorithms do not scale well to real-world large datasets due to large matrix inversion steps. Also, an integral component of these foreground detection algorithms is singular value decomposition which is nonrobust. In this paper, we present a new video surveillance background modelling algorithm based on a new robust singular value decomposition technique rSVDdpd which takes care of both these issues. We also demonstrate the superiority of our proposed algorithm on a benchmark dataset and a new real-life video surveillance dataset in the presence of camera tampering. Software codes and additional illustrations are made available at the accompanying website rSVDdpd Homepage (https://subroy13.github.io/rsvddpd-home/)

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind the data. Although specific domain knowledge can be used to help design representations, learning with generic priors can also be used, and the quest for AI is motivating the design of more powerful representation-learning algorithms implementing such priors. This paper reviews recent work in the area of unsupervised feature learning and deep learning, covering advances in probabilistic models, auto-encoders, manifold learning, and deep networks. This motivates longer-term unanswered questions about the appropriate objectives for learning good representations, for computing representations (i.e., inference), and the geometrical connections between representation learning, density estimation and manifold learning.

Entropy and mutual information in neural networks provide rich information on the learning process, but they have proven difficult to compute reliably in high dimensions. Indeed, in noisy and high-dimensional data, traditional estimates in ambient dimensions approach a fixed entropy and are prohibitively hard to compute. To address these issues, we leverage data geometry to access the underlying manifold and reliably compute these information-theoretic measures. Specifically, we define diffusion spectral entropy (DSE) in neural representations of a dataset as well as diffusion spectral mutual information (DSMI) between different variables representing data. First, we show that they form noise-resistant measures of intrinsic dimensionality and relationship strength in high-dimensional simulated data that outperform classic Shannon entropy, nonparametric estimation, and mutual information neural estimation (MINE). We then study the evolution of representations in classification networks with supervised learning, self-supervision, or overfitting. We observe that (1) DSE of neural representations increases during training; (2) DSMI with the class label increases during generalizable learning but stays stagnant during overfitting; (3) DSMI with the input signal shows differing trends: on MNIST it increases, while on CIFAR-10 and STL-10 it decreases. Finally, we show that DSE can be used to guide better network initialization and that DSMI can be used to predict downstream classification accuracy across 962 models on ImageNet. The official implementation is available at https://github.com/ChenLiu-1996/DiffusionSpectralEntropy.

We propose a deep learning methodology for multivariate regression that is based on pattern recognition that triggers fast learning over sensor data. We used a conversion of sensors-to-image which enables us to take advantage of Computer Vision architectures and training processes. In addition to this data preparation methodology, we explore the use of state-of-the-art architectures to generate regression outputs to predict agricultural crop continuous yield information. Finally, we compare with some of the top models reported in MLCAS2021. We found that using a straightforward training process, we were able to accomplish an MAE of 4.394, RMSE of 5.945, and R^2 of 0.861.

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.

Deep subspace clustering (DSC) algorithms face several challenges that hinder their widespread adoption across variois application domains. First, clustering quality is typically assessed using only the encoder's output layer, disregarding valuable information present in the intermediate layers. Second, most DSC approaches treat representation learning and subspace clustering as independent tasks, limiting their effectiveness. Third, they assume the availability of a held-out dataset for hyperparameter tuning, which is often impractical in real-world scenarios. Fourth, learning termination is commonly based on clustering error monitoring, requiring external labels. Finally, their performance often depends on post-processing techniques that rely on labeled data. To address this limitations, we introduce a novel single-view DSC approach that: (i) minimizes a layer-wise self expression loss using a joint representation matrix; (ii) optimizes a subspace-structured norm to enhance clustering quality; (iii) employs a multi-stage sequential learning framework, consisting of pre-training and fine-tuning, enabling the use of multiple regularization terms without hyperparameter tuning; (iv) incorporates a relative error-based self-stopping mechanism to terminate training without labels; and (v) retains a fixed number of leading coefficients in the learned representation matrix based on prior knowledge. We evaluate the proposed method on six datasets representing faces, digits, and objects. The results show that our method outperforms most linear SC algorithms with careffulyl tuned hyperparameters while maintaining competitive performance with the best performing linear appoaches.

We present Submatrix-wise Vector Embedding Learner (Swivel), a method for generating low-dimensional feature embeddings from a feature co-occurrence matrix. Swivel performs approximate factorization of the point-wise mutual information matrix via stochastic gradient descent. It uses a piecewise loss with special handling for unobserved co-occurrences, and thus makes use of all the information in the matrix. While this requires computation proportional to the size of the entire matrix, we make use of vectorized multiplication to process thousands of rows and columns at once to compute millions of predicted values. Furthermore, we partition the matrix into shards in order to parallelize the computation across many nodes. This approach results in more accurate embeddings than can be achieved with methods that consider only observed co-occurrences, and can scale to much larger corpora than can be handled with sampling methods.

Predicting the dependencies between observations from multiple time series is critical for applications such as anomaly detection, financial risk management, causal analysis, or demand forecasting. However, the computational and numerical difficulties of estimating time-varying and high-dimensional covariance matrices often limits existing methods to handling at most a few hundred dimensions or requires making strong assumptions on the dependence between series. We propose to combine an RNN-based time series model with a Gaussian copula process output model with a low-rank covariance structure to reduce the computational complexity and handle non-Gaussian marginal distributions. This permits to drastically reduce the number of parameters and consequently allows the modeling of time-varying correlations of thousands of time series. We show on several real-world datasets that our method provides significant accuracy improvements over state-of-the-art baselines and perform an ablation study analyzing the contributions of the different components of our model.

Vibration-based condition monitoring systems are receiving increasing attention due to their ability to accurately identify different conditions by capturing dynamic features over a broad frequency range. However, there is little research on clustering approaches in vibration data and the resulting solutions are often optimized for a single data set. In this work, we present an extensive comparison of the clustering algorithms K-means clustering, OPTICS, and Gaussian mixture model clustering (GMM) applied to statistical features extracted from the time and frequency domains of vibration data sets. Furthermore, we investigate the influence of feature combinations, feature selection using principal component analysis (PCA), and the specified number of clusters on the performance of the clustering algorithms. We conducted this comparison in terms of a grid search using three different benchmark data sets. Our work showed that averaging (Mean, Median) and variance-based features (Standard Deviation, Interquartile Range) performed significantly better than shape-based features (Skewness, Kurtosis). In addition, K-means outperformed GMM slightly for these data sets, whereas OPTICS performed significantly worse. We were also able to show that feature combinations as well as PCA feature selection did not result in any significant performance improvements. With an increase in the specified number of clusters, clustering algorithms performed better, although there were some specific algorithmic restrictions.

In the era of Internet of Things (IoT), network-wide anomaly detection is a crucial part of monitoring IoT networks due to the inherent security vulnerabilities of most IoT devices. Principal Components Analysis (PCA) has been proposed to separate network traffics into two disjoint subspaces corresponding to normal and malicious behaviors for anomaly detection. However, the privacy concerns and limitations of devices' computing resources compromise the practical effectiveness of PCA. We propose a federated PCA-based Grassmannian optimization framework that coordinates IoT devices to aggregate a joint profile of normal network behaviors for anomaly detection. First, we introduce a privacy-preserving federated PCA framework to simultaneously capture the profile of various IoT devices' traffic. Then, we investigate the alternating direction method of multipliers gradient-based learning on the Grassmann manifold to guarantee fast training and the absence of detecting latency using limited computational resources. Empirical results on the NSL-KDD dataset demonstrate that our method outperforms baseline approaches. Finally, we show that the Grassmann manifold algorithm is highly adapted for IoT anomaly detection, which permits drastically reducing the analysis time of the system. To the best of our knowledge, this is the first federated PCA algorithm for anomaly detection meeting the requirements of IoT networks.

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.

Semidefinite programming is a fundamental problem class in convex optimization, but despite recent advances in solvers, solving large-scale semidefinite programs remains challenging. Generally the matrix functions involved are spectral or unitarily invariant, i.e., they depend only on the eigenvalues or singular values of the matrix. This paper investigates how spectral matrix cones -- cones defined from epigraphs and perspectives of spectral or unitarily invariant functions -- can be used to enhance first-order conic solvers for semidefinite programs. Our main result shows that projecting a matrix can be reduced to projecting its eigenvalues or singular values, which we demonstrate can be done at a negligible cost compared to the eigenvalue or singular value decomposition itself. We have integrated support for spectral matrix cone projections into the Splitting Conic Solver (SCS). Numerical experiments show that SCS with this enhancement can achieve speedups of up to an order of magnitude for solving semidefinite programs arising in experimental design, robust principal component analysis, and graph partitioning.

Unlabeled data is a key component of modern machine learning. In general, the role of unlabeled data is to impose a form of smoothness, usually from the similarity information encoded in a base kernel, such as the epsilon-neighbor kernel or the adjacency matrix of a graph. This work revisits the classical idea of spectrally transformed kernel regression (STKR), and provides a new class of general and scalable STKR estimators able to leverage unlabeled data. Intuitively, via spectral transformation, STKR exploits the data distribution for which unlabeled data can provide additional information. First, we show that STKR is a principled and general approach, by characterizing a universal type of "target smoothness", and proving that any sufficiently smooth function can be learned by STKR. Second, we provide scalable STKR implementations for the inductive setting and a general transformation function, while prior work is mostly limited to the transductive setting. Third, we derive statistical guarantees for two scenarios: STKR with a known polynomial transformation, and STKR with kernel PCA when the transformation is unknown. Overall, we believe that this work helps deepen our understanding of how to work with unlabeled data, and its generality makes it easier to inspire new methods.

We present Probabilistic Structure Integration (PSI), a system for learning richly controllable and flexibly promptable world models from data. PSI consists of a three-step cycle. The first step, Probabilistic prediction, involves building a probabilistic graphical model Psi of the data, in the form of a random-access autoregressive sequence model. Psi supports a complete set of learned conditional distributions describing the dependence of any variables in the data on any other set of variables. In step 2, Structure extraction, we show how to extract underlying low-dimensional properties in the data, corresponding to a diverse set of meaningful "intermediate structures", in a zero-shot fashion via causal inference on Psi. Step 3, Integration, completes the cycle by converting these structures into new token types that are then continually mixed back into the training diet as conditioning signals and prediction targets. Each such cycle augments the capabilities of Psi, both allowing it to model the underlying data better, and creating new control handles -- akin to an LLM-like universal prompting language. We train an instance of Psi on 1.4 trillion tokens of internet video data; we use it to perform a variety of useful video prediction and understanding inferences; we extract state-of-the-art optical flow, self-supervised depth and object segmentation; and we use these structures to support a full cycle of predictive improvements.

Learning causal graphs from multivariate time series is a ubiquitous challenge in all application domains dealing with time-dependent systems, such as in Earth sciences, biology, or engineering, to name a few. Recent developments for this causal discovery learning task have shown considerable skill, notably the specific time-series adaptations of the popular conditional independence-based learning framework. However, uncertainty estimation is challenging for conditional independence-based methods. Here, we introduce a novel bootstrap approach designed for time series causal discovery that preserves the temporal dependencies and lag structure. It can be combined with a range of time series causal discovery methods and provides a measure of confidence for the links of the time series graphs. Furthermore, next to confidence estimation, an aggregation, also called bagging, of the bootstrapped graphs by majority voting results in bagged causal discovery methods. In this work, we combine this approach with the state-of-the-art conditional-independence-based algorithm PCMCI+. With extensive numerical experiments we empirically demonstrate that, in addition to providing confidence measures for links, Bagged-PCMCI+ improves in precision and recall as compared to its base algorithm PCMCI+, at the cost of higher computational demands. These statistical performance improvements are especially pronounced in the more challenging settings (short time sample size, large number of variables, high autocorrelation). Our bootstrap approach can also be combined with other time series causal discovery algorithms and can be of considerable use in many real-world applications.

We introduce the concept of programmable feature engineering for time series modeling and propose a feature programming framework. This framework generates large amounts of predictive features for noisy multivariate time series while allowing users to incorporate their inductive bias with minimal effort. The key motivation of our framework is to view any multivariate time series as a cumulative sum of fine-grained trajectory increments, with each increment governed by a novel spin-gas dynamical Ising model. This fine-grained perspective motivates the development of a parsimonious set of operators that summarize multivariate time series in an abstract fashion, serving as the foundation for large-scale automated feature engineering. Numerically, we validate the efficacy of our method on several synthetic and real-world noisy time series datasets.

Time series play a fundamental role in many domains, capturing a plethora of information about the underlying data-generating processes. When a process generates multiple synchronized signals we are faced with multidimensional time series. In this context a fundamental problem is that of motif mining, where we seek patterns repeating twice with minor variations, spanning some of the dimensions. State of the art exact solutions for this problem run in time quadratic in the length of the input time series. We provide a scalable method to find the top-k motifs in multidimensional time series with probabilistic guarantees on the quality of the results. Our algorithm runs in time subquadratic in the length of the input, and returns the exact solution with probability at least 1-δ, where δ is a user-defined parameter. The algorithm is designed to be adaptive to the input distribution, self-tuning its parameters while respecting user-defined limits on the memory to use. Our theoretical analysis is complemented by an extensive experimental evaluation, showing that our algorithm is orders of magnitude faster than the state of the art.

Recent progress has been made towards learning invariant or equivariant representations with self-supervised learning. While invariant methods are evaluated on large scale datasets, equivariant ones are evaluated in smaller, more controlled, settings. We aim at bridging the gap between the two in order to learn more diverse representations that are suitable for a wide range of tasks. We start by introducing a dataset called 3DIEBench, consisting of renderings from 3D models over 55 classes and more than 2.5 million images where we have full control on the transformations applied to the objects. We further introduce a predictor architecture based on hypernetworks to learn equivariant representations with no possible collapse to invariance. We introduce SIE (Split Invariant-Equivariant) which combines the hypernetwork-based predictor with representations split in two parts, one invariant, the other equivariant, to learn richer representations. We demonstrate significant performance gains over existing methods on equivariance related tasks from both a qualitative and quantitative point of view. We further analyze our introduced predictor and show how it steers the learned latent space. We hope that both our introduced dataset and approach will enable learning richer representations without supervision in more complex scenarios. Code and data are available at https://github.com/facebookresearch/SIE.

The rapidly growing field of single-cell transcriptomic sequencing (scRNAseq) presents challenges for data analysis due to its massive datasets. A common method in manifold learning consists in hypothesizing that datasets lie on a lower dimensional manifold. This allows to study the geometry of point clouds by extracting meaningful descriptors like curvature. In this work, we will present Adaptive Local PCA (AdaL-PCA), a data-driven method for accurately estimating various notions of intrinsic curvature on data manifolds, in particular principal curvatures for surfaces. The model relies on local PCA to estimate the tangent spaces. The evaluation of AdaL-PCA on sampled surfaces shows state-of-the-art results. Combined with a PHATE embedding, the model applied to single-cell RNA sequencing data allows us to identify key variations in the cellular differentiation.

We propose a new technique, Singular Vector Canonical Correlation Analysis (SVCCA), a tool for quickly comparing two representations in a way that is both invariant to affine transform (allowing comparison between different layers and networks) and fast to compute (allowing more comparisons to be calculated than with previous methods). We deploy this tool to measure the intrinsic dimensionality of layers, showing in some cases needless over-parameterization; to probe learning dynamics throughout training, finding that networks converge to final representations from the bottom up; to show where class-specific information in networks is formed; and to suggest new training regimes that simultaneously save computation and overfit less. Code: https://github.com/google/svcca/

Causal discovery with latent confounders is an important but challenging task in many scientific areas. Despite the success of some overcomplete independent component analysis (OICA) based methods in certain domains, they are computationally expensive and can easily get stuck into local optima. We notice that interestingly, by making use of higher-order cumulants, there exists a closed-form solution to OICA in specific cases, e.g., when the mixing procedure follows the One-Latent-Component structure. In light of the power of the closed-form solution to OICA corresponding to the One-Latent-Component structure, we formulate a way to estimate the mixing matrix using the higher-order cumulants, and further propose the testable One-Latent-Component condition to identify the latent variables and determine causal orders. By iteratively removing the share identified latent components, we successfully extend the results on the One-Latent-Component structure to the Multi-Latent-Component structure and finally provide a practical and asymptotically correct algorithm to learn the causal structure with latent variables. Experimental results illustrate the asymptotic correctness and effectiveness of the proposed method.

We introduce a novel machine learning model for credit risk by combining tree-boosting with a latent spatio-temporal Gaussian process model accounting for frailty correlation. This allows for modeling non-linearities and interactions among predictor variables in a flexible data-driven manner and for accounting for spatio-temporal variation that is not explained by observable predictor variables. We also show how estimation and prediction can be done in a computationally efficient manner. In an application to a large U.S. mortgage credit risk data set, we find that both predictive default probabilities for individual loans and predictive loan portfolio loss distributions obtained with our novel approach are more accurate compared to conventional independent linear hazard models and also linear spatio-temporal models. Using interpretability tools for machine learning models, we find that the likely reasons for this outperformance are strong interaction and non-linear effects in the predictor variables and the presence of large spatio-temporal frailty effects.

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

Diffusion models have become the dominant tool for high-fidelity image and video generation, yet are critically bottlenecked by their inference speed due to the numerous iterative passes of Diffusion Transformers. To reduce the exhaustive compute, recent works resort to the feature caching and reusing scheme that skips network evaluations at selected diffusion steps by using cached features in previous steps. However, their preliminary design solely relies on local approximation, causing errors to grow rapidly with large skips and leading to degraded sample quality at high speedups. In this work, we propose spectral diffusion feature forecaster (Spectrum), a training-free approach that enables global, long-range feature reuse with tightly controlled error. In particular, we view the latent features of the denoiser as functions over time and approximate them with Chebyshev polynomials. Specifically, we fit the coefficient for each basis via ridge regression, which is then leveraged to forecast features at multiple future diffusion steps. We theoretically reveal that our approach admits more favorable long-horizon behavior and yields an error bound that does not compound with the step size. Extensive experiments on various state-of-the-art image and video diffusion models consistently verify the superiority of our approach. Notably, we achieve up to 4.79times speedup on FLUX.1 and 4.67times speedup on Wan2.1-14B, while maintaining much higher sample quality compared with the baselines.

The Invariant Risk Minimization (IRM) principle was first proposed by Arjovsky et al. [2019] to address the domain generalization problem by leveraging data heterogeneity from differing experimental conditions. Specifically, IRM seeks to find a data representation under which an optimal classifier remains invariant across all domains. Despite the conceptual appeal of IRM, the effectiveness of the originally proposed invariance penalty has recently been brought into question. In particular, there exists counterexamples for which that invariance penalty can be arbitrarily small for non-invariant data representations. We propose an alternative invariance penalty by revisiting the Gramian matrix of the data representation. We discuss the role of its eigenvalues in the relationship between the risk and the invariance penalty, and demonstrate that it is ill-conditioned for said counterexamples. The proposed approach is guaranteed to recover an invariant representation for linear settings under mild non-degeneracy conditions. Its effectiveness is substantiated by experiments on DomainBed and InvarianceUnitTest, two extensive test beds for domain generalization.

We tackle the problem disentangling the latent space of an autoencoder in order to separate labelled attribute information from other characteristic information. This then allows us to change selected attributes while preserving other information. Our method, matrix subspace projection, is much simpler than previous approaches to latent space factorisation, for example not requiring multiple discriminators or a careful weighting among their loss functions. Furthermore our new model can be applied to autoencoders as a plugin, and works across diverse domains such as images or text. We demonstrate the utility of our method for attribute manipulation in autoencoders trained across varied domains, using both human evaluation and automated methods. The quality of generation of our new model (e.g. reconstruction, conditional generation) is highly competitive to a number of strong baselines.

Mixture models arise in many regression problems, but most methods have seen limited adoption partly due to these algorithms' highly-tailored and model-specific nature. On the other hand, transformers are flexible, neural sequence models that present the intriguing possibility of providing general-purpose prediction methods, even in this mixture setting. In this work, we investigate the hypothesis that transformers can learn an optimal predictor for mixtures of regressions. We construct a generative process for a mixture of linear regressions for which the decision-theoretic optimal procedure is given by data-driven exponential weights on a finite set of parameters. We observe that transformers achieve low mean-squared error on data generated via this process. By probing the transformer's output at inference time, we also show that transformers typically make predictions that are close to the optimal predictor. Our experiments also demonstrate that transformers can learn mixtures of regressions in a sample-efficient fashion and are somewhat robust to distribution shifts. We complement our experimental observations by proving constructively that the decision-theoretic optimal procedure is indeed implementable by a transformer.

We investigate the relationship between representation geometry and neural network performance. Analyzing 52 pretrained ImageNet models across 13 architecture families, we show that effective dimension -- an unsupervised geometric metric -- strongly predicts accuracy. Output effective dimension achieves partial r=0.75 (p < 10^(-10)) after controlling for model capacity, while total compression achieves partial r=-0.72. These findings replicate across ImageNet and CIFAR-10, and generalize to NLP: effective dimension predicts performance for 8 encoder models on SST-2/MNLI and 15 decoder-only LLMs on AG News (r=0.69, p=0.004), while model size does not (r=0.07). We establish bidirectional causality: degrading geometry via noise causes accuracy loss (r=-0.94, p < 10^(-9)), while improving geometry via PCA maintains accuracy across architectures (-0.03pp at 95% variance). This relationship is noise-type agnostic -- Gaussian, Uniform, Dropout, and Salt-and-pepper noise all show |r| > 0.90. These results establish that effective dimension provides domain-agnostic predictive and causal information about neural network performance, computed entirely without labels.

Class-incremental learning (CIL) is a particularly challenging variant of continual learning, where the goal is to learn to discriminate between all classes presented in an incremental fashion. Existing approaches often suffer from excessive forgetting and imbalance of the scores assigned to classes that have not been seen together during training. In this study, we introduce a novel approach, Prediction Error-based Classification (PEC), which differs from traditional discriminative and generative classification paradigms. PEC computes a class score by measuring the prediction error of a model trained to replicate the outputs of a frozen random neural network on data from that class. The method can be interpreted as approximating a classification rule based on Gaussian Process posterior variance. PEC offers several practical advantages, including sample efficiency, ease of tuning, and effectiveness even when data are presented one class at a time. Our empirical results show that PEC performs strongly in single-pass-through-data CIL, outperforming other rehearsal-free baselines in all cases and rehearsal-based methods with moderate replay buffer size in most cases across multiple benchmarks.

In this paper, we have studied the performance and role of local optimizers in quantum variational circuits. We studied the performance of the two most popular optimizers and compared their results with some popular classical machine learning algorithms. The classical algorithms we used in our study are support vector machine (SVM), gradient boosting (GB), and random forest (RF). These were compared with a variational quantum classifier (VQC) using two sets of local optimizers viz AQGD and COBYLA. For experimenting with VQC, IBM Quantum Experience and IBM Qiskit was used while for classical machine learning models, sci-kit learn was used. The results show that machine learning on noisy immediate scale quantum machines can produce comparable results as on classical machines. For our experiments, we have used a popular restaurant sentiment analysis dataset. The extracted features from this dataset and then after applying PCA reduced the feature set into 5 features. Quantum ML models were trained using 100 epochs and 150 epochs on using EfficientSU2 variational circuit. Overall, four Quantum ML models were trained and three Classical ML models were trained. The performance of the trained models was evaluated using standard evaluation measures viz, Accuracy, Precision, Recall, F-Score. In all the cases AQGD optimizer-based model with 100 Epochs performed better than all other models. It produced an accuracy of 77% and an F-Score of 0.785 which were highest across all the trained models.

Bank credit risk is a significant challenge in modern financial transactions, and the ability to identify qualified credit card holders among a large number of applicants is crucial for the profitability of a bank'sbank's credit card business. In the past, screening applicants'applicants' conditions often required a significant amount of manual labor, which was time-consuming and labor-intensive. Although the accuracy and reliability of previously used ML models have been continuously improving, the pursuit of more reliable and powerful AI intelligent models is undoubtedly the unremitting pursuit by major banks in the financial industry. In this study, we used a dataset of over 40,000 records provided by a commercial bank as the research object. We compared various dimensionality reduction techniques such as PCA and T-SNE for preprocessing high-dimensional datasets and performed in-depth adaptation and tuning of distributed models such as LightGBM and XGBoost, as well as deep models like Tabnet. After a series of research and processing, we obtained excellent research results by combining SMOTEENN with these techniques. The experiments demonstrated that LightGBM combined with PCA and SMOTEENN techniques can assist banks in accurately predicting potential high-quality customers, showing relatively outstanding performance compared to other models.

High-quality pre-training data is crutial for large language models, where quality captures factual reliability and semantic value, and diversity ensures broad coverage and distributional heterogeneity. Existing approaches typically rely on single or multiple-dimensional score-based selection. However, directly selecting top-scored data often degrades performance, and sampling from a broader range is required to recover results. The above non-monotonicity between dataset scores and downstream benchmark results reveals a fundamental bias: score-based methods collapse correlated dimensions, causing top-scored data to appear high-quality while systematically overlooking diversity. We argue that ensuring diversity requires decomposing correlated metrics into orthogonal feature dimensions, from which the top-scored data can be directly selected. Therefore, we proposed the Orthogonal Diversity-Aware Selection (ODiS) algorithm, which preserves both quality and diversity during data selection. First, ODiS evaluates data from multiple dimensions, covering language quality, knowledge quality, and comprehension difficulty. The multi-dimensional scores are then decorrelated via Principal Component Analysis (PCA), yielding orthogonal evaluation dimensions. For each dimension, a Roberta-based scorer is trained to regress the data onto PCA-projected scores, enabling scalable inference on large corpora. Finally, ODiS constructs the training dataset by selecting top-scored data within each orthogonal dimension, thereby ensuring both quality and diversity. Empirical results show that ODiS-selected data exhibit less than 2\% inter-dimension overlap, confirming orthogonality between dimensions. More importantly, models trained with ODiS-selected data significantly outperform other baselines on downstream benchmarks, highlighting the necessity of orthogonal, diversity-aware data selection for LLMs.

Critical events in multivariate time series, from turbine failures to cardiac arrhythmias, demand accurate prediction, yet labeled data is scarce because such events are rare and costly to annotate. We introduce HEPA (Horizon-conditioned Event Predictive Architecture), built on two key principles. First, a causal Transformer encoder is pretrained via a Joint-Embedding Predictive Architecture (JEPA): a horizon-conditioned predictor learns to forecast future representations rather than future values, forcing the encoder to capture predictable temporal dynamics from unlabeled data alone. Second, we freeze the encoder and finetune only the predictor toward the target event, producing a monotonic survival cumulative distribution function (CDF) over horizons. With fixed architecture and optimiser hyperparameters across all benchmarks, HEPA handles water contamination, cyberattack detection, volatility regimes, and eight further event types across 11 domains, exceeding leading time-series architectures including PatchTST, iTransformer, MAE, and Chronos-2 on at least 10 of 14 benchmarks, with an order of magnitude fewer tuned parameters and, on lifecycle datasets, an order of magnitude less labeled data.

Machine learning models are often used to inform real world risk assessment tasks: predicting consumer default risk, predicting whether a person suffers from a serious illness, or predicting a person's risk to appear in court. Given multiple models that perform almost equally well for a prediction task, to what extent do predictions vary across these models? If predictions are relatively consistent for similar models, then the standard approach of choosing the model that optimizes a penalized loss suffices. But what if predictions vary significantly for similar models? In machine learning, this is referred to as predictive multiplicity i.e. the prevalence of conflicting predictions assigned by near-optimal competing models. In this paper, we present a framework for measuring predictive multiplicity in probabilistic classification (predicting the probability of a positive outcome). We introduce measures that capture the variation in risk estimates over the set of competing models, and develop optimization-based methods to compute these measures efficiently and reliably for convex empirical risk minimization problems. We demonstrate the incidence and prevalence of predictive multiplicity in real-world tasks. Further, we provide insight into how predictive multiplicity arises by analyzing the relationship between predictive multiplicity and data set characteristics (outliers, separability, and majority-minority structure). Our results emphasize the need to report predictive multiplicity more widely.

Modeling multivariate time series is a well-established problem with a wide range of applications from healthcare to financial markets. Traditional State Space Models (SSMs) are classical approaches for univariate time series modeling due to their simplicity and expressive power to represent linear dependencies. They, however, have fundamentally limited expressive power to capture non-linear dependencies, are slow in practice, and fail to model the inter-variate information flow. Despite recent attempts to improve the expressive power of SSMs by using deep structured SSMs, the existing methods are either limited to univariate time series, fail to model complex patterns (e.g., seasonal patterns), fail to dynamically model the dependencies of variate and time dimensions, and/or are input-independent. We present Chimera that uses two input-dependent 2-D SSM heads with different discretization processes to learn long-term progression and seasonal patterns. To improve the efficiency of complex 2D recurrence, we present a fast training using a new 2-dimensional parallel selective scan. We further present and discuss 2-dimensional Mamba and Mamba-2 as the spacial cases of our 2D SSM. Our experimental evaluation shows the superior performance of Chimera on extensive and diverse benchmarks, including ECG and speech time series classification, long-term and short-term time series forecasting, and time series anomaly detection.

Multivariable time series forecasting methods can integrate information from exogenous variables, leading to significant prediction accuracy gains. Transformer architecture has been widely applied in various time series forecasting models due to its ability to capture long-range sequential dependencies. However, a na\"ive application of transformers often struggles to effectively model complex relationships among variables over time. To mitigate against this, we propose a novel architecture, namely the Spectral Operator Neural Network (Sonnet). Sonnet applies learnable wavelet transformations to the input and incorporates spectral analysis using the Koopman operator. Its predictive skill relies on the Multivariable Coherence Attention (MVCA), an operation that leverages spectral coherence to model variable dependencies. Our empirical analysis shows that Sonnet yields the best performance on 34 out of 47 forecasting tasks with an average mean absolute error (MAE) reduction of 1.1% against the most competitive baseline (different per task). We further show that MVCA -- when put in place of the na\"ive attention used in various deep learning models -- can remedy its deficiencies, reducing MAE by 10.7% on average in the most challenging forecasting tasks.

The push to train ever larger neural networks has motivated the study of initialization and training at large network width. A key challenge is to scale training so that a network's internal representations evolve nontrivially at all widths, a process known as feature learning. Here, we show that feature learning is achieved by scaling the spectral norm of weight matrices and their updates like texttt{fan-out/fan-in}, in contrast to widely used but heuristic scalings based on Frobenius norm and entry size. Our spectral scaling analysis also leads to an elementary derivation of maximal update parametrization. All in all, we aim to provide the reader with a solid conceptual understanding of feature learning in neural networks.

The rapid growth of large models has raised concerns about their environmental impact and equity in accessibility due to significant computational costs. Low-Rank Adapters (LoRA) offer a lightweight solution for finetuning large models, resulting in an abundance of publicly available adapters tailored to diverse domains. We ask: Can these pretrained adapters be leveraged to further streamline adaptation to new tasks while addressing these challenges? We introduce EigenLoRAx, a parameter-efficient finetuning method that recycles existing adapters to create a principal subspace aligned with their shared domain knowledge which can be further augmented with orthogonal basis vectors in low-resource scenarios. This enables rapid adaptation to new tasks by learning only lightweight coefficients on the principal components of the subspace - eliminating the need to finetune entire adapters. EigenLoRAx requires significantly fewer parameters and memory, improving efficiency for both training and inference. Our method demonstrates strong performance across diverse domains and tasks, offering a scalable for edge-based applications, personalization, and equitable deployment of large models in resource-constrained environments.

Generative models, from diffusion models to large language models, achieve remarkable performance but at a cost in training data orders of magnitude larger than what biological learners require. An alternative paradigm has emerged in which networks are trained to predict their own latent representations of related views or masked regions, as in data2vec and JEPA -- an idea related to predictive-coding accounts of the cortex. Despite strong empirical results, the theoretical understanding of these methods remains limited. Central questions include: by how much does latent prediction actually improve data efficiency? Is there a benefit to stacking such methods into multi-scale hierarchies? We answer both using as data a tractable probabilistic context-free grammar that captures the compositional structure of natural language and images. Such a grammar generates strings of visible tokens by recursively applying production rules along a tree of hidden symbols of depth L. For such data, supervised or token-level SSL require a number of samples exponential in L to recover the latent tree; we prove that latent prediction achieves this with a number of samples constant in L, up to logarithmic factors. We confirm this bound with (i) a hierarchical clustering algorithm, (ii) an end-to-end neural network whose predictor-clusterer modules predict their own latents at each level via gradient descent, and (iii) the first sample-complexity analysis of data2vec, which we show implicitly performs hierarchical latent prediction. This suggests that explicit stacking such as H-JEPA is largely redundant.

Multivariate Time Series forecasting has been an increasingly popular topic in various applications and scenarios. Recently, contrastive learning and Transformer-based models have achieved good performance in many long-term series forecasting tasks. However, there are still several issues in existing methods. First, the training paradigm of contrastive learning and downstream prediction tasks are inconsistent, leading to inaccurate prediction results. Second, existing Transformer-based models which resort to similar patterns in historical time series data for predicting future values generally induce severe distribution shift problems, and do not fully leverage the sequence information compared to self-supervised methods. To address these issues, we propose a novel framework named Ti-MAE, in which the input time series are assumed to follow an integrate distribution. In detail, Ti-MAE randomly masks out embedded time series data and learns an autoencoder to reconstruct them at the point-level. Ti-MAE adopts mask modeling (rather than contrastive learning) as the auxiliary task and bridges the connection between existing representation learning and generative Transformer-based methods, reducing the difference between upstream and downstream forecasting tasks while maintaining the utilization of original time series data. Experiments on several public real-world datasets demonstrate that our framework of masked autoencoding could learn strong representations directly from the raw data, yielding better performance in time series forecasting and classification tasks.

Evaluating neural network performance is critical to deep neural network design but a costly procedure. Neural predictors provide an efficient solution by treating architectures as samples and learning to estimate their performance on a given task. However, existing predictors are task-dependent, predominantly estimating neural network performance on image classification benchmarks. They are also search-space dependent; each predictor is designed to make predictions for a specific architecture search space with predefined topologies and set of operations. In this paper, we propose a novel All-in-One Predictor (AIO-P), which aims to pretrain neural predictors on architecture examples from multiple, separate computer vision (CV) task domains and multiple architecture spaces, and then transfer to unseen downstream CV tasks or neural architectures. We describe our proposed techniques for general graph representation, efficient predictor pretraining and knowledge infusion techniques, as well as methods to transfer to downstream tasks/spaces. Extensive experimental results show that AIO-P can achieve Mean Absolute Error (MAE) and Spearman's Rank Correlation (SRCC) below 1% and above 0.5, respectively, on a breadth of target downstream CV tasks with or without fine-tuning, outperforming a number of baselines. Moreover, AIO-P can directly transfer to new architectures not seen during training, accurately rank them and serve as an effective performance estimator when paired with an algorithm designed to preserve performance while reducing FLOPs.