arXiv:2603.03387v1 Announce Type: cross Abstract: Clustering is a fundamental approach to understanding data patterns, wherein the intuitive Euclidean distance space is commonly adopted. However, this is not the case for implicit cluster distributions reflected by qualitative attribute values, e.g., the nominal values of attributes like symptoms, marital status, etc. This paper, therefore, discovered a tree-like distance structure to flexibly represent the local order relationship among intra-attribute qualitative values. That is, treating a value as the vertex of the tree allows to capture rich order relationships among the vertex value and the others. To obtain the trees in a clustering-friendly form, a joint learning mechanism is proposed to iteratively obtain more appropriate tree structures and clusters. It turns out that the latent distance space of the whole dataset can be well-represented by a forest consisting of the learned trees. Extensive experiments demonstrate that the joint learning adapts the forest to the clustering task to yield accurate results. Comparisons of 10 counterparts on 12 real benchmark datasets with significance tests verify the superiority of the proposed method.

arXiv:2603.03507v1 Announce Type: cross Abstract: Adversarial attacks - input perturbations imperceptible to humans that fool neural networks - remain both a persistent failure mode in machine learning, and a phenomenon with mysterious origins. To shed light, we define and analyze a network's perceptual manifold (PM) for a class concept as the space of all inputs confidently assigned to that class by the network. We find, strikingly, that the dimensionalities of neural network PMs are orders of magnitude higher than those of natural human concepts. Since volume typically grows exponentially with dimension, this suggests exponential misalignment between machines and humans, with exponentially many inputs confidently assigned to concepts by machines but not humans. Furthermore, this provides a natural geometric hypothesis for the origin of adversarial examples: because a network's PM fills such a large region of input space, any input will be very close to any class concept's PM. Our hypothesis thus suggests that adversarial robustness cannot be attained without dimensional alignment of machine and human PMs, and therefore makes strong predictions: both robust accuracy and distance to any PM should be negatively correlated with the PM dimension. We confirmed these predictions across 18 different networks of varying robust accuracy. Crucially, we find even the most robust networks are still exponentially misaligned, and only the few PMs whose dimensionality approaches that of human concepts exhibit alignment to human perception. Our results connect the fields of alignment and adversarial examples, and suggest the curse of high dimensionality of machine PMs is a major impediment to adversarial robustness.

arXiv:2603.03700v1 Announce Type: cross Abstract: Despite the remarkable empirical success of score-based diffusion models, their statistical guarantees remain underdeveloped. Existing analyses often provide pessimistic convergence rates that do not reflect the intrinsic low-dimensional structure common in real data, such as that arising in natural images. In this work, we study the statistical convergence of score-based diffusion models for learning an unknown distribution $\mu$ from finitely many samples. Under mild regularity conditions on the forward diffusion process and the data distribution, we derive finite-sample error bounds on the learned generative distribution, measured in the Wasserstein-$p$ distance. Unlike prior results, our guarantees hold for all $p \ge 1$ and require only a finite-moment assumption on $\mu$, without compact-support, manifold, or smooth-density conditions. Specifically, given $n$ i.i.d.\ samples from $\mu$ with finite $q$-th moment and appropriately chosen network architectures, hyperparameters, and discretization schemes, we show that the expected Wasserstein-$p$ error between the learned distribution $\hat{\mu}$ and $\mu$ scales as $\mathbb{E}\, \mathbb{W}_p(\hat{\mu},\mu) = \widetilde{O}\!\left(n^{-1 / d^\ast_{p,q}(\mu)}\right),$ where $d^\ast_{p,q}(\mu)$ is the $(p,q)$-Wasserstein dimension of $\mu$. Our results demonstrate that diffusion models naturally adapt to the intrinsic geometry of data and mitigate the curse of dimensionality, since the convergence rate depends on $d^\ast_{p,q}(\mu)$ rather than the ambient dimension. Moreover, our theory conceptually bridges the analysis of diffusion models with that of GANs and the sharp minimax rates established in optimal transport. The proposed $(p,q)$-Wasserstein dimension also extends classical Wasserstein dimension notions to distributions with unbounded support, which may be of independent theoretical interest.

arXiv:2603.02029v2 Announce Type: replace Abstract: Moving beyond evaluations that collapse performance across heterogeneous prompts toward fine-grained evaluation at the prompt level, or within relatively homogeneous subsets, is necessary to diagnose generative models' strengths and weaknesses. Such fine-grained evaluations, however, suffer from a data bottleneck: human gold-standard labels are too costly at this scale, while automated ratings are often misaligned with human judgment. To resolve this challenge, we propose a novel statistical model based on tensor factorization that merges cheap autorater data with a limited set of human gold-standard labels. Specifically, our approach uses autorater scores to pretrain latent representations of prompts and generative models, and then aligns those pretrained representations to human preferences using a small calibration set. This sample-efficient methodology is robust to autorater quality, more accurately predicts human preferences on a per-prompt basis than standard baselines, and provides tight confidence intervals for key statistical parameters of interest. We also showcase the practical utility of our method by constructing granular leaderboards based on prompt qualities and by estimating model performance solely from autorater scores, eliminating the need for additional human annotations.

arXiv:2502.05459v2 Announce Type: replace-cross Abstract: White blood cells (WBC) are important parts of our immune system, and they protect our body against infections by eliminating viruses, bacteria, parasites and fungi. The number of WBC types and the total number of WBCs provide important information about our health status. A traditional method, convolutional neural networks (CNN), a deep learning architecture, can classify the blood cell from a part of an object and perform object recognition. Various CNN models exhibit potential; however, their development often involves ad-hoc processes that neglect unnecessary layers, leading to issues with unbalanced datasets and insufficient data augmentation. To address these challenges, we propose a novel ensemble approach that integrates three CNN architectures, each uniquely configured with different dropout and max-pooling layer settings to enhance feature learning. This ensemble model, named DCENWCNet, effectively balances the bias-variance trade-off. When evaluated on the widely recognized Rabbin-WBC dataset, our model outperforms existing state-of-the-art networks, achieving highest mean accuracy. Additionally, it demonstrates superior performance in precision, recall, F1-score, and Area Under the ROC Curve (AUC) across all categories. To delve deeper into the interpretability of classifiers, we employ reliable post-hoc explanation techniques, including Local Interpretable Model-Agnostic Explanations (LIME). These methods approximate the behavior of a black-box model by elucidating the relationships between feature values and predictions. Interpretable results enable users to comprehend and validate the model's predictions, thereby increasing their confidence in the automated diagnosis.

arXiv:2505.23783v3 Announce Type: replace-cross Abstract: In-Context Learning (ICL) allows Large Language Models (LLMs) to adapt to new tasks with just a few examples, but their predictions often suffer from systematic biases, leading to unstable performance in classification. While calibration techniques are proposed to mitigate these biases, we show that, in the logit space, many of these methods are equivalent to merely shifting the LLM's decision boundary without having the ability to alter its orientation. This proves inadequate when biases cause the LLM to be severely misaligned. To address these limitations and provide a unifying framework, we propose Supervised Calibration (SC), a loss-minimization-based framework, which learns an optimal, per-class affine transformation of LLM's predictive probabilities in the logit space without requiring external data beyond the context. By using a more expressive functional class, SC not only subsumes many existing calibration methods in ICL as special cases but also enables the ability of altering and even completely reversing the orientation of the LLM's decision boundary. Furthermore, SC's loss-based nature facilitates the seamless integration of two purpose-built regularization techniques, context-invariance and directional trust-region regularizers. The former is designed to tackle the instability issue in ICL, while the latter is to control the degree of calibration. Finally, SC delivers state-of-the-art performance over calibration baselines in the 4-shot, 8-shot, and 16-shot settings across all nine datasets for Mistral-7B-Instruct-v0.3, Llama-2-7B-chat, and Qwen2-7B-Instruct.

arXiv:2509.21091v3 Announce Type: replace-cross Abstract: We study best-of-$N$ for large language models (LLMs) where the selection is based on majority voting. In particular, we analyze the limit $N \to \infty$, which we denote as \boinflower. While this approach achieves impressive performance in the limit, it requires an infinite test-time budget. To address this, we propose an adaptive generation scheme that selects $N$ based on answer agreement, thereby efficiently allocating inference-time computation. Beyond adaptivity, we extend the framework to weighted ensembles of multiple LLMs, showing that such mixtures can outperform any individual model. The optimal ensemble weighting is formulated and efficiently computed as a mixed-integer linear program. Extensive experiments demonstrate the effectiveness of our approach.

arXiv:2510.26303v3 Announce Type: replace-cross Abstract: Adam [Kingma & Ba, 2015] is the de facto optimizer in deep learning, yet its theoretical understanding remains limited. Prior analyses show that Adam favors solutions aligned with $\ell_\infty$-geometry, but these results are restricted to the full-batch regime. In this work, we study the implicit bias of incremental Adam (using one sample per step) for logistic regression on linearly separable data, and show that its bias can deviate from the full-batch behavior. As an extreme example, we construct datasets on which incremental Adam provably converges to the $\ell_2$-max-margin classifier, in contrast to the $\ell_\infty$-max-margin bias of full-batch Adam. For general datasets, we characterize its bias using a proxy algorithm for the $\beta_2 \to 1$ limit. This proxy maximizes a data-adaptive Mahalanobis-norm margin, whose associated covariance matrix is determined by a data-dependent dual fixed-point formulation. We further present concrete datasets where this bias reduces to the standard $\ell_2$- and $\ell_\infty$-max-margin classifiers. As a counterpoint, we prove that Signum [Bernstein et al., 2018] converges to the $\ell_\infty$-max-margin classifier for any batch size. Overall, our results highlight that the implicit bias of Adam crucially depends on both the batching scheme and the dataset, while Signum remains invariant.

arXiv:2511.14827v3 Announce Type: replace-cross Abstract: Wasserstein gradient flow provides a general framework for minimizing an energy functional $J$ over the space of probability measures on a Riemannian manifold $(M,g)$. Its canonical time-discretization, the Jordan-Kinderlehrer-Otto (JKO) scheme, produces for any step size $\eta>0$ a sequence of probability distributions $\rho_k^\eta$ that approximate to first order in $\eta$ Wasserstein gradient flow on $J$. But the JKO scheme also has many other remarkable properties not shared by other first order integrators, e.g. it preserves energy dissipation and exhibits unconditional stability for $\lambda$-geodesically convex functionals $J$. To better understand the JKO scheme we characterize its implicit bias at second order in $\eta$. We show that $\rho_k^\eta$ are approximated to order $\eta^2$ by Wasserstein gradient flow on a modified energy \[ J^{\eta}(\rho) = J(\rho) - \frac{\eta}{4}\int_M \Big\lVert \nabla_g \frac{\delta J}{\delta \rho} (\rho) \Big\rVert_{2}^{2} \,\rho(dx), \] obtained by subtracting from $J$ the squared metric curvature of $J$ times $\eta/4$. The JKO scheme therefore adds at second order in $\eta$ a deceleration in directions where the metric curvature of $J$ is rapidly changing. This corresponds to canonical implicit biases for common functionals: for entropy the implicit bias is the Fisher information, for KL-divergence it is the Fisher-Hyv{\"a}rinen divergence, and for Riemannian gradient descent it is the kinetic energy in the metric $g$. To understand the differences between minimizing $J$ and $J^\eta$ we study JKO-Flow, Wasserstein gradient flow on $J^\eta$, in several simple numerical examples. These include exactly solvable Langevin dynamics on the Bures-Wasserstein space and Langevin sampling from a quartic potential in 1D.

arXiv:2603.02452v1 Announce Type: cross Abstract: A major focus in designing methods for learning distributions defined on manifolds is to alleviate the need to implicitly learn the manifold so that learning can concentrate on the data distribution within the manifold. However, accomplishing this often leads to compute-intensive solutions. In this work, we propose a simple modification to denoising score-matching in the ambient space to implicitly account for the manifold, thereby reducing the burden of learning the manifold while maintaining computational efficiency. Specifically, we propose a simple decomposition of the score function into a known component $s^{base}$ and a remainder component $s-s^{base}$ (the learning target), with the former implicitly including information on where the data manifold resides. We derive known components $s^{base}$ in analytical form for several important cases, including distributions over rotation matrices and discrete distributions, and use them to demonstrate the utility of this approach in those cases.

arXiv:2603.02491v1 Announce Type: cross Abstract: As artificial agents become increasingly capable, what internal structure is *necessary* for an agent to act competently under uncertainty? Classical results show that optimal control can be *implemented* using belief states or world models, but not that such representations are required. We prove quantitative "selection theorems" showing that low *average-case regret* on structured families of action-conditioned prediction tasks forces an agent to implement a predictive, structured internal state. Our results cover stochastic policies, partial observability, and evaluation under task distributions, without assuming optimality, determinism, or access to an explicit model. Technically, we reduce predictive modeling to binary "betting" decisions and show that regret bounds limit probability mass on suboptimal bets, enforcing the predictive distinctions needed to separate high-margin outcomes. In fully observed settings, this yields approximate recovery of the interventional transition kernel; under partial observability, it implies necessity of belief-like memory and predictive state, addressing an open question in prior world-model recovery work.

arXiv:2603.02616v1 Announce Type: cross Abstract: Structural heart disease (SHD) is a prevalent condition with many undiagnosed cases, and early detection is often limited by the high cost and accessibility constraints of echocardiography (ECHO). Recent studies show that artificial intelligence (AI)-based analysis of electrocardiograms (ECGs) can detect SHD, offering a scalable alternative. However, existing methods are fully black-box models, limiting interpretability and clinical adoption. To address these challenges, we propose an interpretable and effective framework that integrates clinically meaningful ECG foundation-model predictors within a generalized additive model, enabling transparent risk attribution while maintaining strong predictive performance. Using the EchoNext benchmark of over 80,000 ECG-ECHO pairs, the method demonstrates relative improvements of +0.98% in AUROC, +1.01% in AUPRC, and +1.41% in F1 score over the latest state-of-the-art deep-learning baseline, while achieving slightly better performance even with only 30% of the training data. Subgroup analyses confirm robust performance across heterogeneous populations, and the estimated entry-wise functions provide interpretable insights into the relationships between risks of traditional ECG diagnoses and SHD. This work illustrates a complementary paradigm between classical statistical modeling and modern AI, offering a pathway to interpretable, high-performing, and clinically actionable ECG-based SHD screening.

arXiv:2509.22613v2 Announce Type: replace Abstract: Recent reinforcement learning (RL) methods have substantially enhanced the planning capabilities of Large Language Models (LLMs), yet the theoretical basis for their effectiveness remains elusive. In this work, we investigate RL's benefits and limitations through a tractable graph-based abstraction, focusing on policy gradient (PG) and Q-learning methods. Our theoretical analyses reveal that supervised fine-tuning (SFT) may introduce co-occurrence-based spurious solutions, whereas RL achieves correct planning primarily through exploration, underscoring exploration's role in enabling better generalization. However, we also show that PG suffers from diversity collapse, where output diversity decreases during training and persists even after perfect accuracy is attained. By contrast, Q-learning provides two key advantages: off-policy learning and diversity preservation at convergence. We further demonstrate that careful reward design is necessary to prevent Q-value bias in Q-learning. Finally, applying our framework to the real-world planning benchmark Blocksworld, we confirm that these behaviors manifest in practice.

arXiv:2407.01656v5 Announce Type: replace-cross Abstract: Abstraction is the process of extracting the essential features from raw data while ignoring irrelevant details. It is well known that abstraction emerges with depth in neural networks, where deep layers capture abstract characteristics of data by combining lower level features encoded in shallow layers (e.g. edges). Yet we argue that depth alone is not enough to develop truly abstract representations. We advocate that the level of abstraction crucially depends on how broad the training set is. We address the issue within a renormalisation group approach where a representation is expanded to encompass a broader set of data. We take the unique fixed point of this transformation -- the Hierarchical Feature Model -- as a candidate for a representation which is absolutely abstract. This theoretical picture is tested in numerical experiments based on Deep Belief Networks and auto-encoders trained on data of different breadth. These show that representations in neural networks approach the Hierarchical Feature Model as the data get broader and as depth increases, in agreement with theoretical predictions.

arXiv:2410.06378v2 Announce Type: replace-cross Abstract: Covering numbers of (deep) ReLU networks have been used to characterize approximation-theoretic performance, to upper-bound prediction error in nonparametric regression, and to quantify classification capacity. These results rely on covering number upper bounds obtained via explicit constructions of coverings. Lower bounds on covering numbers do not appear to be available in the literature. The present paper fills this gap by deriving tight (up to multiplicative constants) lower and upper bounds on the metric entropy (i.e., the logarithm of the covering numbers) of fully connected networks with bounded weights, sparse networks with bounded weights, and fully connected networks with quantized weights. The tightness of these bounds yields a fundamental understanding of the impact of sparsity, quantization, bounded versus unbounded weights, and network output truncation. Moreover, the bounds allow one to characterize fundamental limits of neural network transformation, including network compression, and lead to sharp upper bounds on the prediction error in nonparametric regression through deep networks. In particular, we remove a $\log^6(n)$-factor from the best known sample complexity rate for estimating Lipschitz functions via deep networks, thereby establishing optimality. Finally, we identify a systematic relation between optimal nonparametric regression and optimal approximation through deep networks, unifying numerous results in the literature and revealing underlying general principles.

arXiv:2505.15008v3 Announce Type: replace-cross Abstract: Selective classification enhances the reliability of predictive models by allowing them to abstain from making uncertain predictions. In this work, we revisit the design of optimal selection functions through the lens of the Neyman--Pearson lemma, a classical result in statistics that characterizes the optimal rejection rule as a likelihood ratio test. We show that this perspective not only unifies the behavior of several post-hoc selection baselines, but also motivates new approaches to selective classification which we propose here. A central focus of our work is the setting of covariate shift, where the input distribution at test time differs from that at training. This realistic and challenging scenario remains relatively underexplored in the context of selective classification. We evaluate our proposed methods across a range of vision and language tasks, including both supervised learning and vision-language models. Our experiments demonstrate that our Neyman--Pearson-informed methods consistently outperform existing baselines, indicating that likelihood ratio-based selection offers a robust mechanism for improving selective classification under covariate shifts. Our code is publicly available at https://github.com/clear-nus/sc-likelihood-ratios.

arXiv:2506.01502v3 Announce Type: replace-cross Abstract: Learning population dynamics involves recovering the underlying process that governs particle evolution, given evolutionary snapshots of samples at discrete time points. Recent methods frame this as an energy minimization problem in probability space and leverage the celebrated JKO scheme for efficient time discretization. In this work, we introduce $\texttt{iJKOnet}$, an approach that combines the JKO framework with inverse optimization techniques to learn population dynamics. Our method relies on a conventional $\textit{end-to-end}$ adversarial training procedure and does not require restrictive architectural choices, e.g., input-convex neural networks. We establish theoretical guarantees for our methodology and demonstrate improved performance over prior JKO-based methods. The code of $\texttt{iJKOnet}$ is available at https://github.com/MuXauJl11110/iJKOnet.

arXiv:2507.08965v2 Announce Type: replace-cross Abstract: Classifier-Free Guidance (CFG) is a widely used technique for conditional generation and improving sample quality in continuous diffusion models, and its extensions to discrete diffusion has recently started to be investigated. In order to improve the algorithms in a principled way, this paper starts by analyzing the exact effect of CFG in the context of a low-dimensional masked diffusion model, with a special emphasis on the guidance schedule. Our analysis shows that high guidance early in sampling (when inputs are heavily masked) harms generation quality, while late-stage guidance improves it. These findings provide a theoretical explanation for empirical observations in recent studies on guidance schedules. The analysis also reveals an imperfection of the current CFG implementations. These implementations can unintentionally cause imbalanced transitions, such as unmasking too rapidly during the early stages of generation, which degrades the quality of the resulting samples. To address this, we draw insight from the analysis and propose a novel classifier-free guidance mechanism. Intuitively, our method smooths the transport between the data distribution and the initial (masked) distribution, resulting in improved sample quality. Remarkably, our method is achievable via a simple one-line code change. Experiments on conditional image and text generation empirically confirm the efficacy of our method.

arXiv:2509.21091v2 Announce Type: replace-cross Abstract: We study best-of-$N$ for large language models (LLMs) where the selection is based on majority voting. In particular, we analyze the limit $N \to \infty$, which we denote as \boinflower. While this approach achieves impressive performance in the limit, it requires an infinite test-time budget. To address this, we propose an adaptive generation scheme that selects $N$ based on answer agreement, thereby efficiently allocating inference-time computation. Beyond adaptivity, we extend the framework to weighted ensembles of multiple LLMs, showing that such mixtures can outperform any individual model. The optimal ensemble weighting is formulated and efficiently computed as a mixed-integer linear program. Extensive experiments demonstrate the effectiveness of our approach.

arXiv:2510.08646v2 Announce Type: replace-cross Abstract: Safety alignment of large language models currently faces a central challenge: existing alignment techniques often prioritize mitigating responses to harmful prompts at the expense of overcautious behavior, leading models to incorrectly refuse benign requests. A key goal of safe alignment is therefore to improve safety while simultaneously minimizing false refusals. In this work, we introduce Energy Landscape Steering (ELS), a novel, fine-tuning free framework designed to resolve this challenge through dynamic, inference-time intervention. We train a lightweight external Energy-Based Model (EBM) to assign high energy to undesirable states (false refusal or jailbreak) and low energy to desirable states (helpful response or safe reject). During inference, the EBM maps the LLM's internal activations to an energy landscape, and we use the gradient of the energy function to steer the hidden states toward low-energy regions in real time. This dynamically guides the model toward desirable behavior without modifying its parameters. By decoupling behavioral control from the model's core knowledge, ELS provides a flexible and computationally efficient solution. Extensive experiments across diverse models demonstrate its effectiveness, raising compliance on the ORB-H benchmark from 57.3 percent to 82.6 percent while maintaining baseline safety performance. Our work establishes a promising paradigm for building LLMs that simultaneously achieve high safety and low false refusal rates.