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Diffusion Models Are Statistically Optimal for Learning Low-Dimensional Multi-Modal Distributions

arXiv.org Machine Learning

Score-based diffusion models have demonstrated remarkable empirical success in learning high-dimensional distributions, particularly those exhibiting low-dimensional and multi-modal structures. However, theoretical understanding of their statistical efficiency remains limited. Existing theories typically rely on strong regularity assumptions, such as uniformly bounded densities or globally smooth score functions, which fail to capture such intrinsic structures. In this work, we study the sample complexity of diffusion models for learning distributions supported on a union of low-dimensional subspaces. Assuming that the data distribution within each subspace is subgaussian, we show that diffusion models require at most $\widetilde{O}(\varepsilon^{-k \vee 2})$ samples to achieve $\varepsilon$ error in 1-Wasserstein distance, where $k$ is the intrinsic dimension. This near-optimal convergence rate depends only on the intrinsic dimension and significantly improves upon prior theoretical guarantees that suffer from the curse of dimensionality. Notably, our analysis applies to a broad collection of distributions without imposing smoothness, bounded-density, or log-concavity assumptions. Overall, our results show that diffusion models can statistically adapt to intrinsic low-dimensional structure while naturally accommodating multi-modal data, offering a rigorous theoretical justification for their success in complex high-dimensional learning tasks.


Model Merging on Loss Landscape: A Geometry Perspective

arXiv.org Machine Learning

Model merging offers a promising avenue for knowledge integration and parallel development without retraining. Yet, existing methods either ignore the geometry of the loss landscape or rely on intractable full-space Hessian approximations. We propose EpiMer, a framework that casts model merging as solving the Frรฉchet mean on a Riemannian manifold and restricts the computation to a low-rank subspace spanned by the task vectors. With the expected Hessian as the metric, we reveal a connection between local curvature and epistemic uncertainty of the parameters. Our theoretical analysis decomposes the merging error bound into the subspace Frรฉchet variance and the residual energy, and provides a closed-form characterization of when curvature-aware merging provably outperforms flat-geometry methods. In addition, our framework unifies both curvature-aware methods and recent spectral methods as special cases of the subspace Frรฉchet mean with different geometric metrics. Merging fine-tuned CLIP-ViT models on eight image classification tasks, Epistemic Merging strictly outperforms the baselines on all three CLIP-ViT backbones at matched rank, improving the across-task average accuracy and worst-task accuracy on every backbone.


An Effective-Rank Audit of Alignment-Induced Activation Shifts: Confound Control, Constructive Calibration, and Limits

arXiv.org Machine Learning

We audit alignment-induced shifts in residual-stream activations of three open-weight instruction-tuned LLMs (Llama-3.1-8B-Instruct, Gemma-2-9B-it, Qwen-2.5-7B-Instruct) using the effective rank of the alignment modification matrix on safety-relevant inputs, rho_eps := rank_eps(M_Ds)/d, which formalizes the single-refusal-direction observation of Arditi et al. (2024) as a continuous quantity. The paper has three contributions. (1) Confound-controlled measurement: a four-variant decomposition (M_naive, M_template, M_aligned, M_DiD) separates chat-template formatting, alignment-stage shift, and the refusal-mediating direction, and recovers the Arditi refusal direction on M_DiD at |cos| in {0.77, 0.86, 0.50} (Llama/Gemma/Qwen); chat-template-controlled rho_eps is {0.0029, 0.0048, 0.0044}, and the centered SVD residual is 4-7x larger. (2) Constructive calibration on a 3-layer MLP across rho_eps in {0.008, 0.17, 0.33, 0.40} exhibits a sweet-spot vs. brittle distinction: mild rank-maximization (lambda=5) buys ablation robustness, while strong regularization at the same nominal rho_eps (lambda=50) does not. rho_eps is a diagnostic for fragility, not a target whose mechanical inflation buys robustness. (3) Limits of rank-based diagnostics: (a) not safety-specific (LRH baseline is 2-3x the safety value); (b) SVD principal ordering does not match causal ordering (Llama u_2 inert despite ranking second; cumulative ablation non-monotone at k=5); (c) the spectral-gap hypothesis required to upgrade the O(rho_eps * d) achievability bound to a matching Mirsky-route lower bound fails empirically (1/90 Llama layer-reference pairs, 0/36 MLP combinations) and structurally (kappa_lb <= 2/(eps * r)). The matching lower bound remains an open problem.


Physen-Noise2Noise: Physics-Guided Self-Supervised Defocus Deblurring with Bias Correction under Low-Light Conditions

arXiv.org Machine Learning

Low-light, long-exposure defocus deblurring remains a challenging problem due to the simultaneous presence of severe blur and complex biased noise. Existing methods typically rely on simplified noise assumptions, which limits their effectiveness under realistic imaging conditions. In this work, we propose Physen-Noise2Noise, a self-supervised deblurring framework guided by the physical model of defocus imaging, which leverages noisy multi-frame observations without requiring clean reference images. Unlike conventional Noise2Noise-based approaches that assume zero-mean noise, we derive a frequency-domain constraint inherent to the defocus imaging process and incorporate it into the learning framework via a learnable noise bias parameter. In addition, a multi-frame noisy initialization strategy is introduced to suppress complex biased noise prior to deblurring, providing a more stable starting point for reconstruction. This formulation explicitly models biased noise and enables joint bias correction and high-frequency detail recovery during training. Furthermore, we develop a pretrain-finetune variant to enhance robustness and generalization under challenging noise conditions. Extensive experiments on both simulation and real-world datasets demonstrate that the proposed method consistently outperforms state-of-the-art self-supervised approaches for defocus deblurring in the presence of complex biased noise.


Three Costs of Amortizing Gaussian Process Inference with Neural Processes

arXiv.org Machine Learning

Neural processes amortize Gaussian process inference, replacing the exact $O(n^3)$ posterior with a learned $O(n)$ map from context sets to predictive distributions. For a class of latent neural processes, we bound the Kullback--Leibler (KL) divergence between the GP and LNP predictives, decomposing it into three interpretable sources, namely label contamination as the neural process uses label values to estimate a quantity that is label-independent in the exact GP, an information bottleneck because the finite-dimensional representation cannot resolve the full context geometry, and amortization error from a single encoder network shared across all contexts. The bottleneck truncation term decays in the representation dimension $d$ as $O(e^{-cd^{2/d_x}})$ for squared-exponential kernels on $\mathbb{R}^{d_x}$ where $c > 0$ is a kernel-dependent constant and as $O(d^{-2ฮฝ/d_x})$ for Matรฉrn-$ฮฝ$ kernels, directly linking architecture sizing to kernel smoothness and input dimension. The label contamination term is $O(1)$ in general, with only the observation-noise component decaying as $O(1/n)$, identifying a persistent cost of routing uncertainty estimation through a label-dependent representation. These results characterize the costs of amortization within the analyzed class and yield architectural recommendations to predict variance from context locations alone in the GP-amortization regime, and replace mean aggregation with second-order pooling to close the dominant amortization gap.


Multi-Head Attention as Ensemble Nadaraya-Watson Estimation: Variance Reduction, Decorrelation, and Optimal Head Diversity

arXiv.org Machine Learning

We develop a rigorous statistical theory of multi-head attention (MHA) as an ensemble of Nadaraya-Watson (NW) kernel regression estimators. Building on the algebraic identity between single-head softmax attention and the NW estimator, we prove that MHA is a structured ensemble of H NW estimators, each operating in a distinct learned projection subspace of the key space. We derive an explicit Bias-Variance-Covariance decomposition of the MHA mean squared error, showing that variance reduction depends not merely on the number of heads H but fundamentally on the decorrelation of head outputs. Decorrelation is governed by the principal angles between learned projection subspaces: orthogonal projections yield maximum variance reduction; aligned projections yield none. We introduce the Head Diversity Index (HDI), a computable spectral measure of inter-head decorrelation, and prove that MHA mean squared error is monotonically decreasing in HDI. This provides the first rigorous theoretical explanation for the empirically observed specialization of attention heads. Under a fixed total-dimension budget D = H * d_k, we solve the optimal head-dimension allocation problem, deriving the MSE-minimizing pair (H*, d_k*) from data distribution and regression smoothness. The solution yields a new architectural scaling law: the optimal per-head dimension grows logarithmically with training set size, while the optimal number of heads grows nearly linearly with the total budget D. Our framework unifies three strands of prior work: the NW theory of single-head attention, the general weighting theory for ensemble learning, and the decorrelation-variance-reduction isomorphism between biological and computational ensembles. Multi-head attention is the Transformer's instantiation of a universal principle: identical agents plus diversity-enforcing mechanisms yields emergent optimality.


Axiomatizing Neural Networks via Pursuit of Subspaces

arXiv.org Machine Learning

While deep neural networks have achieved remarkable success across a wide range of domains, their underlying mechanisms remain poorly understood, and they are often regarded as black boxes. This gap between empirical performance and theoretical understanding poses a challenge analogous to the pre-axiomatic stage of classical geometry. In this work, we introduce the Pursuit of Subspaces (PoS) hypothesis, an axiomatic framework that formulates neural network behavior through a set of geometric postulates. These axioms, together with their derived consequences, provide a unified perspective on representation, computation, and generalization in both shallow and deep architectures. We show that this framework yields geometric explanations for fundamental questions in deep learning, including representation structure, architectural mechanisms, and generalization behavior, offering a principled step toward a coherent theoretical foundation.


Group-Aware Matrix Estimation and Latent Subspace Recovery

arXiv.org Machine Learning

Modern matrix completion problems often involve heterogeneous data whose rows simultaneously belong to many meta-categories, such as demographic and age groups in recommendation systems, or region and recording session labels in neural electrophysiological experiments. Standard low-rank estimators impose a single global latent geometry, which can recover average structure but may smooth away subgroup-specific variation, especially when observations are unevenly distributed across groups. We introduce Group-Aware Matrix Estimation (GAME), a convex estimator for overlapping subgroup-wise low-rank matrix estimation. GAME regularizes category-specific submatrices through overlapping nuclear-norm penalties, allowing related groups to borrow information while preserving local latent structure in a shared coordinate system. We provide finite-sample guarantees for both reconstruction error and subgroup-specific subspace recovery, showing how performance depends on sampling density, subgroup rank, and overlap structure. Experiments on synthetic, recommendation, ecological, and neuroscience datasets show that GAME is most beneficial in structured missingness regimes, where subgroup-aware regularization improves both reconstruction accuracy and latent subspace fidelity. Across these benchmarks, GAME is competitive or best among global low-rank, side-information, and modern imputation baselines, with the largest gains when subgroups exhibit distinct low-rank structure.


A Fourier perspective on the learning dynamics of neural networks: from sample complexities to mechanistic insights

arXiv.org Machine Learning

Neural networks trained with gradient-based methods exhibit a strong simplicity bias: they learn simpler statistical features of their data before moving to more complex features. Previous analyses of this phenomenon have largely focused on settings with (quasi-)isotropic inputs. In this work, we study the simplicity bias from a Fourier perspective, which allows us to include two key features of natural images in the analysis: approximate translation-invariance and power-law spectra. We first show experimentally that simple neural networks trained on image classification tasks first rely on amplitude information -- related to pair-wise correlations between pixels -- before exploiting phase information, which encodes edges and higher-order correlations. In view of this, we introduce a synthetic data model for translation-invariant inputs that allows precise control over amplitudes and phases while remaining tractable. We rigorously establish that for isotropic and high-dimensional inputs, classification based on phase information alone is a genuinely hard task: online stochastic gradient descent (SGD) cannot distinguish the structured inputs from noise within $n \ll N^3$ steps, but needs at least $n \gg N^3 \log^2{N}$ steps. In contrast, we show both experimentally and theoretically that power-law spectra can dramatically accelerate the speed of learning phase information, even if the spectra do not help with classification. Simulations with two-layer networks trained on textures and with deep convolutional networks on ImageNet and CIFAR100 confirm this non-trivial interaction between amplitudes and phases, providing mechanistic insights into how deep neural networks can learn natural image distributions efficiently.


Unsupervised Domain Shift Detection with Interpretable Subspace Attribution

arXiv.org Machine Learning

We developed a tool for detecting domain shifts, namely subtle differences in the probability distributions of datasets. We identify these shifts using an algorithm designed to detect localised density anomalies in high-dimensional feature spaces. If an anomaly is present, we then identify the feature subspace in which the anomaly is most pronounced. This allows us to trace the domain shift to a small set of features, making the shift interpretable. Moreover, we provide a protocol for compensating domain shifts by extracting, from two unlabelled datasets, subsets of samples with no detectable residual distributional difference. We validate the framework on controlled 20-dimensional benchmarks with known ground truth, recovering both broad and localized shifts together with their supporting feature subspaces. We then apply it to healthy electrocardiogram (ECG) recordings represented by 782 features. In age- and sex-matched cohort comparisons differing in measurement-device composition, the method detects device-induced shifts, extracts representative subsets enriched in the imbalanced device components, and identifies ECG features associated with the acquisition contrast. These results suggest that density-shift detection and subspace attribution provide a practical framework for uncovering hidden cohort biases before downstream modelling.