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Computer Science Machine Learning

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Wednesday 29 July

Machine Learning · Cross-listed from math.DS

Detecting seizure onset and offset times using human intelligence: A critical-transitions-based approach

Most existing seizure detection algorithms require extensive pre-processing of the data and rely on heuristic or currently unexplainable machine learning approaches. These approaches often struggle with balancing detection sensitivity and specificity in the presence of variable seizure morphologies, interictal epileptiform discharges, and artefacts. Here, we consider an alternative approach: our seizure detection algorithm, which is based on the concept of critical transitions and overcomes the aforementioned limitations. Specifically, we perform a receiver-operating-characteristic analysis to quantify the performance of our algorithm in terms of its agreement with expert annotations of seizure onset and offset times in the voltage recordings of seizure activity in epileptic rodents with different seizure morphologies. We demonstrate how performance depends on algorithm parameters and varies across different rodent recording sessions. We determine the optimal set of algorithm parameters for each recording session, with near expert-level performance achieved in most cases. Finally, we derive a single general set of algorithm parameters applicable across all recording sessions. The algorithm maintains its high performance in this general setting, demonstrating its versatility, robustness across varying seizure morphologies, and potential to complement machine learning algorithms.
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All authors Andrew Flynn, Cian McCafferty, Klaus Lehnertz, François David, Vincenzo Crunelli, Gordon Lightbody, Sebastian Wieczorek

Machine Learning

Sky sphere representation in language models

We analyze whether language models of size ~100B have a representation of the night sky map that is decodable from their residual stream. We find that most of the considered open-source models do have such a representation, and it often even surfaces to the top principal components on prompts that ask questions like “what is close to this object in the night sky”. In all but one model this representation showed significant scores in LOO testing, containing up to 65-85% of variance ($R^2$-score) and having median angular error down to $12^\circ-21^\circ$. We verify that our representation is not a simple leak from a correlated flat representation. To our knowledge, this representation is the first example of a curved high-dimensional irreducible feature manifold. Codes used in the paper are published at https://github.com/l3erdnik/Decodable-sky
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Machine Learning · Cross-listed from cs.DC

InferScale: GPU-Native KV Injection for Personalized LLM Serving

Large language models are increasingly deployed with persistent personalized context, such as accumulated memory profiles or long conversation histories, that is shared across a user's many requests. Production memory systems (e.g., Mem0, MemGPT, and Zep) retrieve a relevant subset of this memory and inject it into the prompt, forcing the serving engine to repeatedly prefill the same content. As the retrieval budget grows, time-to-first-token (TTFT) increases even though the underlying memory is reused across requests. We present InferScale, a GPU-native LLM memory system that replaces repeated prompt prefilling with reusable KV state. InferScale precomputes each memory fact's KV representation, stores it alongside a semantic embedding on the GPU, retrieves relevant facts at serving time, and injects their KV directly into vLLM's paged cache. To support dynamically assembled memories under rotary position embeddings, we introduce Chunked RoPE, which stores keys before rotation and applies their serving-time positions during injection. However, encoding memory facts independently omits the cross-fact context available during joint prefilling. We mitigate this with Context-Window Encoding, which encodes each memory fact together with a small window of preceding conversation context while caching only the target fact's KV. InferScale is implemented through vLLM's KV-connector interface, requiring neither engine modifications nor model fine-tuning. Across three open-weight models on LoCoMo, InferScale keeps TTFT nearly constant as the retrieval budget increases: at k=50 it reduces TTFT by 72-79% (3.6-4.8x), achieves 60.3% accuracy versus 63.3% for Mem0 without serving-time recomputation, and delivers 3.7-4.5x the throughput under concurrent load. Reusable KV state thus decouples memory-conditioned serving latency from retrieved-context size while preserving application quality.
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Machine Learning

Scores Are Not Decisions: Cost-Aware Stopping for Tool Acquisition in LLM Agents

As LLM agents increasingly depend on diverse external services such as search engines, databases, and connectors, agent harnesses face a fundamental tool-selection challenge: acquiring too few tools leaves the task under-informed, while too many adds cost, context load, and privacy exposure. Routers and retrievers can rank candidate tools by relevance, but a ranking alone does not determine how many are worth selecting. Existing approaches leave acquisition under heterogeneous costs unaddressed. We formulate this decision as cost-aware marginal decision-focused stopping (CAM-DF) over ranked tool prefixes, with CAM-DF-lite as a compact interpretable variant. We train directly on the offline gap between stopping now and the best continuation: its sign labels the decision, its magnitude weights each error by the payoff at stake. We prove this objective is Bayes-aligned with the stopping target and that score-only rules are suboptimal under heterogeneous costs. We evaluate on 1,343 tasks across five tool-use domains. On $\tau$-bench Retail, CAM-DF attains the highest payoff among deployable methods, with gains over a predict-then-threshold baseline across all five ranking sources and two cost regimes. Our approach is state-of-the-art under heterogeneous costs and high cost pressure, with larger gains under weaker rankings. In live execution, CAM-DF exposes the agent to 37% fewer tools than full access while maintaining comparable task success. The CAM-DF family is a lightweight pre-execution plugin that turns existing tool rankings into lower-cost acquisition decisions without fine-tuning the underlying LLM.
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All authors Yicheng Feng, Yan Zhang, Yan Cheng, Wei Qi

Machine Learning · Cross-listed from cs.AI

On-Policy Distillation for LLM Safety: A Routing Approach to Template-Robust Realignment

Fine-tuning is the dominant paradigm for specializing large language models (LLMs), yet it exposes a critical vulnerability: malicious data providers can embed harmful behaviors into downstream corpora, creating models that retain professional skills while violating human values on demand. Existing safety-realignment defenses often fail in practice due to three key limitations: they frequently cause catastrophic forgetting of specialized skills; their effectiveness collapses when the defender cannot observe the attacker's prompt template; and successfully realigned models remain susceptible to re-jailbreaking via simple system prompt switches. To address these challenges, we propose Routing-based On-Policy Distillation (ROPD), a novel realignment framework that models the divergence between aligned and compromised output probability distributions rather than fitting specific prompt templates. We conduct extensive experiments comparing ROPD against four state-of-the-art baselines across three datasets and three base models with varying alignment strengths. Our results demonstrate that when baseline defenses face template mismatches, often accompanied by severe degradation in downstream task performance. In contrast, ROPD substantially mitigates template-mismatch risks, maintaining superior robustness in both defense effectiveness and capability preservation. While our analysis indicates ROPD is not entirely immune to template shifts, its performance degradation is negligible compared to existing methods, establishing a new standard for robust LLM realignment.
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All authors Yongjian Guo, Wanlun Ma, Lingyu Shen, Xi Xiao, Sheng Wen

Machine Learning · Cross-listed from cs.CC

Field Codes for Distributed Coupling Samplers and Certified Empirical Transport

In this paper, we formulate three communication tasks for empirical optimal transport: distributed coupling sampling, cost-evaluable coupling output, and scalar value-certified sampling. Our main result is a field-code compiler: any communicated transport field approximating an optimal empirical Monge map to error $\eta$ can be completed by sparse target-cell residuals into an exact-marginal value-certified sampler with scalar certificate $W_1(\mu,\nu)\leq U\leq W_1(\mu,\nu)+2\Delta$, where $\Delta$ is the public target-partition diameter. The certificate accuracy is controlled by $\Delta$ alone. The field error $\eta$ controls residual communication under a cell-margin condition; without a margin, $\eta$ alone does not bound residuals. We instantiate the compiler via adaptive local-affine and tensor-product spline codes with $d(m+1)^db$ field bits in the spline case, plus residual lists charged separately. For lower bounds, exact Gap-Hamming embeddings prove certified output is hard, including a smooth cell-packing diffeomorphism family requiring $\Omega(\varepsilon^{-2d/(d+4)})$ communication for any cost-evaluable, cost-certified, or value-certified protocol. The same gadgets admit zero-communication samplers, formally separating the sampler and certificate-bearing output models. These results identify the transport field as the right communicated object whenever a field code is available, primarily as a residual-sparsity tool.
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All authors Hung Mai, Hai Nguyen, Luong Doan, Ngoc Vu, Khanh Nguyen, Nhung Duong, Tuan Do

Machine Learning

Equilibrium Training of Energy-Based Models with Parallel Trajectory Tempering

Energy-Based Models (EBMs) provide an interpretable framework for generative modeling of scientific data, but poor Markov Chain Monte Carlo mixing often limits their reliability. We introduce a training algorithm based on Parallel Trajectory Tempering (PTT), which exploits the continuity of the optimization path to maintain equilibrium sampling throughout learning. This enables stable and fast training on highly multimodal and data-scarce scientific datasets. Combined with reservoir sampling and adaptive optimization, PTT has a computational cost comparable to Persistent Contrastive Divergence, making it a practical replacement for standard training methods. It also provides direct estimates of thermalization times, equilibrium samples from trained models, and accurate log-likelihoods at essentially no additional cost. Experiments on Restricted Boltzmann Machines show that PTT consistently outperforms existing EBM training approaches. On discrete tabular data, it also surpasses state-of-the-art deep generative models, yielding higher-quality samples and greater robustness to overfitting and limited data. Our results make equilibrium maximum-likelihood training of EBMs practical and computationally efficient.
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All authors Nicolas Béreux, Aurélien Decelle, Cyril Furtlehner, Beatriz Seoane

Machine Learning

Single-Beat Cuffless Blood Pressure Estimation Using Ear-PPG and ECG with a Lightweight Hybrid Learning Framework

Continuous cuffless blood pressure (BP) monitoring remains challenging due to motion artifacts, physiological variability, and the limited robustness of conventional pulse transit time (PTT) models under dynamic conditions. Many prior approaches rely on multi-second windows to stabilize estimation, an assumption that is frequently violated during real-world monitoring with intermittent signal corruption. Here, we show that discriminative BP-related information is preserved at the single-beat level and present a lightweight multi-modal wearable framework for continuous BP estimation. The system integrates synchronized chest electrocardiography (ECG) and ear-clip reflectance photoplethysmography, each co-located with a 6-axis inertial measurement unit to provide motion context. We introduce a hybrid learning architecture in which a one-dimensional convolutional neural network extracts a 64-dimensional embedding from individual PPG beats and fuses it with 30 physiology-grounded features, including PTT statistics and heart rate variability, followed by LightGBM regression. The method was evaluated using a multi-phase stress protocol ($n=10$) and the PulseDB public dataset with subject-disjoint validation. Across 30 independent runs, the model achieved mean absolute errors of $4.02 \pm 0.21$~mmHg for systolic BP and $1.79 \pm 0.05$~mmHg for diastolic BP, corresponding to a 28.2% reduction in combined MAE relative to baseline models. By enabling beat-wise estimation without long temporal context, this framework supports computationally efficient cuffless BP monitoring suitable for wearable deployment under practical resource constraints. The source code for this work is available at https://github.com/SYMBIOX-Lab/BP-wireless.
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All authors Kindeep K. Dhatt, Tengyue Wu, Hanbang Hua, Yayun Du

Machine Learning

Parameter-Free Dynamic Regret under Heavy-Tailed Noise

We study online convex optimization with one unbiased stochastic subgradient per round and noise having a finite $p$-th central moment, where $p\in(1,2]$ is unknown. For a bounded convex domain of diameter $D$, subgradients bounded by $G$, noise scale $\sigma$, and comparator path length $P_T$, let $\Lambda_T=1+P_T/D$. A single algorithm, using none of $G,\sigma,p,P_T$, attains expected dynamic regret $O_p\left(\min\{GD\sqrt{T\Lambda_T}+\sigma DT^{1/p}\Lambda_T^{(p-1)/p},\,GDT\}\right)$ against every fixed comparator sequence. Restarted AdaGrad experts produce the noise-path exponent $(p-1)/p$, and a prior favoring longer restart intervals removes horizon-dependent logarithmic overhead. We give an explicit bound uniform in $p$; its logarithm-free form has noise coefficient $O(1+\log(p/(p-1)))$, while the static-regret constant is universal. The analysis requires only marginal noise moments and permits dependent errors. Complete pathwise proofs retain both the expert-loss range and the gradient energies preceding comparator movement. Matching lower bounds hold on every bounded convex domain of positive diameter, under the same gradient-only information model. Together with a path-budget-tuned upper bound, they characterize the minimax rate with universal constants, including its linear-regret saturation.
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Machine Learning · Cross-listed from stat.ML

PIKS: Universal Physics-Informed Kernel Methods

Physics-informed machine learning incorporates physical principles –often expressed via differential operators– into data-driven models. While physics-informed neural networks (PINNs) dominate empirical applications, the complexity of neural network architectures and optimization landscapes hinders the development of a corresponding learning theory. In turn, kernel methods offer an appealing alternative with closed-form solutions and analytical tractability, yet existing guarantees primarily cover the well-specified setting where the target belongs to the native Reproducing Kernel Hilbert Space (RKHS). This imposes unrealistic regularity assumptions that physical targets often fail to satisfy. In this paper, we introduce and analyze Physics-Informed Kernel methodS (PIKS). We establish the universal consistency of PIKS for linear differential constraints, proving that for universal kernels (such as Gaussian or Matérn), the estimator asymptotically learns the target while satisfying physical constraints. We further derive finite-sample bounds under suitable source conditions. Our analysis is based on extending classical operator-theoretic analysis of kernel methods to physics-informed machine learning. Numerical experiments demonstrate that PIKS can be competitive with PINNs and traditional finite element methods.
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All authors Joachim Bona-Pellissier, Giacomo Meanti, Matteo Santacesaria, Lorenzo Rosasco

Machine Learning

CoCaRS: Correlation Calibration-Based Redundancy Suppression for Heterogeneous Knowledge Distillation

Knowledge distillation (KD) enables a compact student model to learn from a powerful teacher and has become an effective paradigm for model compression. The emergence of diverse model architectures has extended KD from homogeneous to heterogeneous settings. However, differences in architectural inductive biases between the teacher and student models often result in substantial representation discrepancies, limiting the effectiveness of direct knowledge transfer. Recently, redundancy suppression has offered a new perspective on heterogeneous KD by preserving cross-architecture invariance and reducing feature redundancy through decorrelation of teacher-student feature correlations. Nevertheless, this formulation may weaken useful structural information through uniform decorrelation, while a fixed coefficient may make the effective contribution of redundancy suppression sensitive to teacher-student pairs and training stages. To address these problems, Correlation Calibration-based Redundancy Suppression (CoCaRS) is proposed to better retain structural information while suppressing redundancy and reduce sensitivity to coefficient settings across teacher-student pairs and training stages. Specifically, CoCaRS calibrates feature decorrelation through Confusion Evidence Estimation (CEE) and Strength Allocation Control (SAC), which respectively capture reliable semantic relations for correlation estimation and preserve discriminative structure during decorrelation. Adaptive Coefficient Regulation (ACR) further regulates the contribution of the calibrated redundancy suppression objective according to its relative loss scale, reducing sensitivity to coefficient settings. Extensive experiments on CIFAR-100 and ImageNet-1K validate the effectiveness of CoCaRS in improving distillation performance and reducing sensitivity to coefficient settings. Code will be released soon.
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All authors Fengming Yu, Haiwei Pan, Kejia Zhang, Chunling Chen, Jian Guan, Baoying Ma

Machine Learning · Cross-listed from cs.DS

GPTQ-2D: Cubic-Time Two-Sided Adaptive Rounding

Adaptive rounding methods such as GPTQ, or equivalently Babai's nearest plane algorithm, round a real matrix to integers under a quadratic metric. They process the entries in a fixed order, one at a time, propagating each rounding error to the entries not yet processed through a triangular feedback matrix. We study the two-sided version of this task, in which fixed nonsingular basis matrices act on both the left and the right of the residual; the familiar one-sided case is the special case of an identity right basis. Vectorizing the matrix turns the two-sided objective into a quadratic metric whose Gram matrix is a Kronecker product, so the one-dimensional algorithm applies verbatim, but takes quartic time in the matrix dimension. We present GPTQ-2D, which produces the identical rounded matrix in cubic time. It rounds the entries anti-diagonal by anti-diagonal; entries on the same anti-diagonal are independent and are rounded in parallel.
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Machine Learning · Cross-listed from cs.CV

Mitigating Compounding Error via Video Representation Regularization

Video diffusion-based world models enable long autoregressive video generation for robotics, autonomous driving and simulation tasks, yet sliding-window autoregressive inference suffers from severe error accumulation that degrades frame quality over time. Although this phenomenon has been widely observed, the underlying mechanism of compounding error and how to achieve stable long-horizon generation remain largely unresolved. In this paper, we investigate the internal representation dynamics of video world models and discover that compounding error is tightly coupled with dimensional collapse of hidden representations. Specifically, the effective rank of model representations sharply decreases at the onset of generation drift, revealing a strong connection between representational degradation and long-term rollout instability. Furthermore, we find that pure training data scaling fails to boost model resistance to error drift, contradicting mainstream scaling paradigms. To address this problem, we propose video representation regularization, a lightweight training constraint that stabilizes latent representations and suppresses iterative error accumulation. Compared with Diffusion Forcing, our method achieves improvements from 38.65 to 55.56 and from 44.37 to 72.08 on the Aesthetic Quality and Imaging Quality metrics of VBench. Our work establishes the first connection between autoregressive video drifting and model internal representations, adopts erank as a quantitative metric for error accumulation, reveals counterintuitive scaling limitations for video world models, and presents a simple yet effective regularization strategy to improve long video generation robustness.
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Machine Learning

Lottery Tickets Are Not Deployment Tickets

Reports on how sparsification, compression, and lottery tickets change model behavior have been mixed in the prior literature, with beneficial effects observed in some studies and adverse effects in others. Moreover, prior work has not considered actual deployment conditions, where decision logic is already fixed for the incumbent. To assess these mixed findings from a practical standpoint, we study the production-replacement question at the deployment level, namely whether an accuracy-matched lottery ticket or another sparse challenger can replace an incumbent dense model without reconfiguring downstream decision logic. We therefore audit a broad, protocol-specific panel of deployment-relevant behaviors spanning calibration, OOD response, class-level reliability, representations, and downstream policy decisions, and summarize clean-accuracy-excluded deviations with a behavioral-compatibility distance. Across extensive experiments, sparse candidates repeatedly recover dense-reference accuracy yet remain behaviorally different; in several study-band-matched settings, LTs also show lower corruption accuracy. In small-gap settings with fixed-threshold policy diagnostics, lottery-ticket replacement changes 7% to 10% of accept–review decisions. This churn creates precisely the burden that drop-in replacement is meant to avoid: reconfiguring and revalidating downstream decision logic. These findings establish the limits of clean-accuracy certification: Establishing compatibility with a fixed incumbent is distinct from attributing churn uniquely to sparsity or treating every measured deviation as harmful. Our theory explains the routing result: Even exact pointwise top-1 agreement cannot bound fixed-threshold decision changes, and small confidence shifts near the operating boundary can generate first-order routing churn.
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Machine Learning · Cross-listed from cs.CR

HoF-Bench: Rediscovering Real AI-Discovered CVEs Without Frontier Models

LLM-based analyzers have begun finding real vulnerabilities in mature open-source projects: AISLE's analyzer is credited with more than 280 CVEs across 78 projects, including OpenSSL, curl, and GnuTLS. We introduce HoF-Bench (named after AISLE's public Hall of Fame), a benchmark built from 95 of these public AI-discovered CVEs across eight repositories pinned at vulnerable commits. Analyzers receive source and target-file scope but not CVE identifiers, descriptions, fixes, or expected mechanisms; a detector-blinded frontier-model judge credits only findings that identify the same code path, root cause, attack condition, and impact. A deliberately minimal LLM-based analyzer rediscovers up to 65 of the 95 CVEs (68%) under this strict protocol. No frontier model performs detection anywhere in the study. The ten detector backbones are five open-weight models (21B–284B total parameters, 3–13B active) and five proprietary small or "flash"-tier models. All of them run in the fixed scaffold with four repeated passes, an optional generated-context stage, and a replayable multi-round triage stage (7,600 model–CVE pass records). Difficulty is strongly structured by language; the CVEs missed by every model concentrate in C infrastructure code. HoF-Bench provides a compact test bed for comparing vulnerability scanners, their reliability across repeated runs, and the candidate volume they create. The dataset is available at https://huggingface.co/datasets/aisleinc/HoF-Bench.
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All authors Petr Simecek, Elnaz Babayeva, Jiri Balhar, Michal Bida, Michal Buran, Vaclav Cadek, Luigino Camastra, Tomas Dulka, Michal Janocko, Tomas Klohna, Pavel Kohout, Ondrej Kokes, Adam Krivka, Jakub Kubik, Patrik Mada, Igor Morgenstern, Marek Pavelka, Joshua Rogers, Petr Stastny, Jan Tattermusch, Dmitrijs Trizna, Martin Votruba, Guido Vranken, Jakub Zikl, Evelina Gabasova, Stanislav Fort

Machine Learning

TreeCCA: Canonical Correlation Analysis via Gradient-Boosted Trees

Gradient-boosted trees dominate tabular machine learning, yet canonical correlation analysis has always relied on linear or neural encoders. We propose TreeCCA, the first method to train gradient-boosted tree ensembles end-to-end as CCA encoders, inheriting their plug-and-play reliability: no architecture design, familiar hyperparameters, and strong performance with defaults. The technical enabler is the Eckart-Young (EY) loss, which supplies closed-form per-sample gradients that slot directly into any standard GBT library (XGBoost, LightGBM) as a custom objective. TreeCCA is the first CCA method to combine nonlinear accuracy with native interpretability: every tree split selects one feature, so gain importances reveal which inputs drive cross-view correlation at no extra cost. We demonstrate these properties on synthetic benchmarks, where TreeCCA matches or exceeds Deep CCA (2.61 vs.\ 2.43 on Signed Power; 2.93 vs.\ 2.89 on Hermite), and on a sparse benchmark with zero linear cross-view covariance, where TreeCCA recovers the true support with $\text{Precision@}S = 1.00$ at $p=50$ while PMD finds no signal. On the UCI HAR sensor-fusion benchmark, TreeCCA achieves comparable accuracy to Deep CCA at $5\times$ lower cost, while XGBoost gain importances directly validate a physics-motivated hypothesis about the data — an interpretation not readily available with neural encoders. Across five popular tabular multi-view datasets, TreeMCCA consistently matches or exceeds linear CCA in both nonlinear correlation extraction and downstream classification accuracy.
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Machine Learning

BayesAME: Bayesian Active Model Evaluation

Evaluating large generative models across benchmarks is time-consuming and computationally expensive. This drives the need for methods that can estimate full benchmark performance by evaluating models on only a subset of items, known as a coreset. Current literature mostly requires the practitioner to input a coreset size. However, when reliable performance estimation takes priority over efficiency, an evaluation method should also be capable of automatically determining a coreset size that reflects this priority. We introduce BayesAME, a sequential Bayesian framework specifically targeting automatic determination of the coreset size. BayesAME models performance as a random variable by defining a latent ability for each group of items sharing the same historical model performances, with a joint prior distribution encoding the belief that the target model behaves similarly to these historical models. The posterior distribution over these abilities is used to derive performance estimators, quantify performance uncertainty, and select items to add to the coreset via an information-gain criterion. The coreset is iteratively augmented until the performance estimate fluctuation and the performance uncertainty fall below their respective user-defined thresholds. We propose a multi-target extension that captures performance correlations across multiple target models to further reduce the coreset size. Through extensive experiments across diverse benchmarks, we demonstrate that BayesAME consistently outperforms sequential adaptations of existing methods. Crucially, our comprehensive analysis addresses recent skepticism in the literature, establishing that non-random coreset selection is advantageous over random selection. Finally, we highlight that leveraging continuous response log-likelihoods over traditional binary scores significantly enhances estimation accuracy.
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All authors Paula Cordero Encinar, Taylan Cemgil, Arnaud Doucet, Virginia Aglietti, Silvia Chiappa

Machine Learning

What Can Latent World Models Know? Physical Information in Multimodal Predictive Representations

A central premise of latent world models is that predicting the future encourages representations to internalize the physics of their environment. We ask which physical quantities are accessible in learned latent states, how this depends on training, and how those quantities relate to the model's predictions. We present PokeWorld, a simulated environment in which a robot finger pushes objects whose mass, drag, and contact stiffness vary across episodes while remaining visually identical. We first measure parameter recovery from raw observation sequences, then train matched action-conditioned world models. Prediction targets can strongly shape latent content. For example, contact stiffness becomes decodable when touch is predicted, while providing touch only as an input does not. Longer-horizon prediction improves estimation of position and velocity from learned representations relative to single-step prediction. Drag is recoverable from raw observations, but has weak linear readout from the learned latent states. Yet the models' glide forecasts depend systematically on drag. Experiments on RH20T reproduce the same input-target dependence on real multimodal robot data. Together, these results show that observations, prediction targets, and prediction horizons shape both which physical quantities are accessible in latent states and how they affect future predictions.
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All authors Kaizhen Tan, Sizhe Xu, Xin Xu, Siru Tao, Yixiao Li, Hanzhe Hong, Yang Feng, Heqing Du, Zhaonan Wang

Machine Learning · Cross-listed from cond-mat.dis-nn

On the robustness of noisy solutions in non-convex neural networks

Optimization in non-convex neural network models is strongly influenced by the geometry of the solution space: sparse, isolated, point-like clusters are typically algorithmically inaccessible, whereas wide and flat regions can be found efficiently despite being relatively rare. At zero temperature this picture has been formalized in binary perceptrons through the overlap gap property (OGP), which limits algorithmic access to configurations with zero training error above a critical constraint density $\alpha_{\rm OGP}$. Here we extend this description to finite temperature, where a positive training error is allowed and statistically penalized. We first show that the frozen one-step replica-symmetry-breaking solution, dominating the zero temperature equilibrium measure, survives at any finite temperature. We furthermore derive a general criterion, based on the smoothness of the single-pattern Gibbs weight near the decision boundary, that determines when a finite-temperature relaxation of the loss removes freezing. We then extend the OGP construction to finite temperature and show that dense, algorithmically accessible regions of finite-energy configurations persist beyond $\alpha_{\rm OGP}$, up to a threshold $\alpha_{\rm OGP}(\epsilon)$ that grows with the allowed training error $\epsilon$. Finally, in the teacher-student setting, we show that these wide, finite-energy regions still retain good generalization. Using a finite energy message-passing algorithm, we demonstrate numerically that thermal noise enables effective generalization in the regime of constraint densities where both recovering the teacher and finding a zero temperature solution are computationally hard.
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Machine Learning · Cross-listed from cs.CR

AgentSnare: Learning to Delay, Divert, and Defuse Autonomous Penetration Agents

Large language model (LLM) agents automate penetration testing through an observation-action loop, selecting actions based on observations returned by tools. This dependence allows defenders to inject deceptive observations that can mislead the agent's decision-making process. However, existing defenses rely heavily on static, isolated artifacts planted in the environment prior to an attack. Advanced agents can progressively recognize and bypass these artifacts, ultimately refocusing their exploitation attempts on the real target. To address this issue, we introduce AgentSnare, a trajectory-adaptive deception system that dynamically unfolds a decoy environment to continually steer the penetration agent away from the real target. Specifically, AgentSnare employs an artifact-construction policy model that constructs candidate artifacts conditioned on the agent's interaction history and decoy state. AgentSnare then validates these candidates and incrementally incorporates valid artifacts into a factually consistent decoy environment, thereby delaying the attack by absorbing its tool calls, diverting its post-entry trajectory within the decoy, and defusing it by inducing completion reports grounded in decoy evidence. Across 15 CVE-Bench web applications and three attacker models, AgentSnare absorbs 46.8% of the agent's tool calls in the decoy and retains 55.9% of post-entry actions there, while 90.0% of completion attempts are grounded in decoy evidence; across all 45 attacker-CVE pairs, no real target is successfully exploited at pass@3.
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All authors Ruoyu Wang, Heng Zhao, Renjie Wu, Mengnan Zhao, Zhixuan Chu, Wanyu Lin, Tianhang Zheng

Machine Learning

Foundation Models for Face Presentation Attack Detection: A Unified Linear-Probing Benchmark

Face presentation attack detection (PAD) remains challenging under cross-dataset evaluation, where domain shift degrades models trained on a single dataset. The scarcity of large-scale labeled data motivates adapting pretrained vision models rather than training task-specific architectures from scratch, raising a fundamental question: do general-purpose vision foundation models encode PAD-relevant information accessible with minimal task-specific training? To investigate, we systematically evaluate 24 frozen encoders, including self-supervised vision transformers, vision-language encoders, and supervised CNNs, using a unified linear-probing protocol on the MCIO benchmark (MSU-MFSD, CASIA-FASD, Replay-Attack, OULU-NPU). The backbone remains fixed, and only a lightweight linear head is trained to isolate the PAD information already present in the pretrained representation. Results show that frozen foundation-model representations can support strong intra-dataset PAD performance with only a linear classifier, but this performance does not reliably transfer across datasets. Model scale is beneficial within several families, although the effect is not monotonic and is strongly mediated by architecture and pretraining. InternViT-6B achieves the lowest mean intra-dataset error, whereas CLIP ViT-B/32 offers the most favorable cross-dataset transfer-compute trade-off among the evaluated probes. These findings suggest that while pretrained representations contain PAD-relevant information, explicit adaptation remains necessary to address domain shift.
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Machine Learning · Cross-listed from cs.FL

A Compositional Theory of Causally Masked Transformers

What types of decision problems can a causally masked, finite-precision transformer solve for inputs of arbitrary length? Existing answers often rely on idealized arithmetic, but under finite precision, rounding and evaluation order can change what information attention retains and therefore what the model can compute. We develop an algebraic formalization that derives expressivity directly from the model's implemented dynamics. Its central object is its memory; the finite internal state computed by attention that summarizes the information from the prefix available to all future queries. Each attention head updates its own state independently within a layer, while layers compose hierarchically, providing a uniform route from model assumptions to expressivity bounds. Applying this method to transformers without positional embeddings, we obtain an expressivity hierarchy governed by the attention type under specific numerical semantics. Width-one sliding-window attention supports bounded-suffix memory, while a modified form of soft attention supports irreversible, checklist-like state, and combining the two mechanisms provides an interplay of both. Ordinary left-to-right floating-point soft attention can realize more expressive memory operations than any of the above. Algebraically, the four cases correspond to definite, R-trivial, locally R-trivial, and aperiodic semigroups. Under an explicit free-wiring assumption, all four bounds are tight.
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Machine Learning · Cross-listed from cs.RO

SymmGrid: Super-Scaling On-Robot Learning with Parallelized Symmetries and Egocentric-Exocentric Visual Perception

Deep reinforcement policy learning directly in physical robots (on-robot learning) remains bottlenecked by slow wall-clock training times. We present SymmGrid, a trajectory level augmentation framework inspired by parallelized symmetries that super-scales group transformations to significantly accelerate on-robot learning in both egocentric and exocentric visual setups. We model a Markov Decision Process (MDP) under a symmetry tree, in which state-action pairs have admissible parallelized invariant transformations that yield a geometric grid structure. The state is modelled with ego- or exocentric images and proprioception information. The latter require special treatment, in the form of homographies, to warp visual scenes in line with their corresponding spatial transformations. These parallelized transformations produce a large set of unique symmetric equivalences that populate the replay buffer with diverse and consistent experiences that speed up learning and improve performance. We present extensive training and evaluations performed directly on real robot manipulation contact tasks including peg-insertions, cable routing, and object relocations. Relative to SOTA, SymmGrid achieved wall-clock training convergence speed-ups of 1.37-2.17x, evaluation success rate improvements of 1.09x-1.27x, fastest training convergence times of 16.6, 10.9, and 79.3 minutes respectively. For trajectory wide assessments, we used normalized area under the curve (nAUC) ratios. SymmGrid achieved improvements of up to 2.59x. These results confirm that simple branch symmetries can have an outsized result due to super-scaling and bring us closer to sub-10 minute on-robot learning training in manipulation tasks suitable for arms and humanoids. The project page is available at symmgrid-robot.github.io
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All authors Gabe Everett, Brice Gunter, Ryan Vander Stelt, Cleiver Ruiz-Martinez, Blake Hull, Juan Rojas

Machine Learning · Cross-listed from physics.chem-ph

Using large language models to probe the limits of atom-centered structural descriptors

Mapping an atomic structure to a compact set of geometric descriptors is an essential step in any machine-learning application to atomic-scale modeling. A powerful and widely-used approach can be understood as a discretization of the histogram of pair distances, triangles, etc., that results in a hierarchy of symmetry-invariant atom-centered descriptors. Unfortunately, the lower rungs on this hierarchy (two, three, four-neighbor clusters) were found to be incomplete, with symmetry-unrelated pairs of structures having exactly the same descriptors. However, all the “degeneracies” reported so far are resolved by considering larger clusters of neighbors to build the descriptors. We report examples of 3D structures that are indistinguishable even if one considers clusters of up to seven neighbors, and to arbitrary order when considering a practical level of discretization of the descriptors, discovered with the assistance of large language models. The key ingredients in their construction can be traced to results that have been known for decades in different communities: the model was able to find the references and recognize their significance for the problem at hand. We believe this experiment exposes an extremely fruitful usage pattern for AI in science: translating results between different communities and application domains, accelerating the process by which serendipitous discoveries in a field become breakthroughs in another.
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Machine Learning · Cross-listed from stat.ML

Feature Bagging Provides Stability

We study feature bagging through the lens of algorithmic stability. Feature bagging is an ensemble strategy that aggregates base learners trained on randomly subsampled feature subsets, possibly in a data-dependent manner. We introduce feature instability (FI), the feature-axis analogue of instance instability (II), which measures sensitivity to removing a single feature. Smaller values of II or FI correspond to stronger stability, and our experiments show that FI captures generalization-relevant information complementary to II. Within this framework, we analyze feature bagging in both a parametric linear model and a model-free setting inspired by recursive feature subsampling in random forests. In both settings, we establish formal guarantees showing that feature bagging improves the relevant stability relative to its non-bagged counterpart, with larger improvements under more aggressive subsampling. We further show that a modest number of bagging rounds is sufficient to approach the infinite-bagging stability level.
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Machine Learning · Cross-listed from stat.ML

Breaking the Curse with BAND: Nonparametric Distribution Estimation in High Dimensions

Minimax-optimal rates for multivariate distribution estimation are known to suffer from the curse of dimensionality. We propose a sparse Bayesian network approach in which each conditional probability is estimated using sparsity-aware conditional mean methods. The resulting estimator, BAyesian Network Distribution regression (BAND), handles mixed data types in high-dimensional time series and achieves polynomial total variation convergence rates while allowing the feature dimension to grow polynomially with the sample size. These rates are substantially faster than the classical optimal rates for multivariate histogram density estimators that lack sparsity. Empirical evaluations show that BAND performs competitively for data sampling and confidence region forecasting against a range of state-of-the-art benchmarks.
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Machine Learning

Surrogate assisted diversity estimation in neural ensemble search

Ensembles are a standard way to improve the performance and robustness of deep neural networks, but their effectiveness crucially depends on both the quality and the diversity of individual models. Most neural architecture search (NAS) methods are computationally expensive. Extending them to neural ensemble search (NES), which requires joint optimization of individual architectures and their ensemble composition, leads to an exponential growth of the search space and makes the problem computationally intractable. To address this, we introduce a dual-objective surrogate-guided ensemble search: candidate architectures are represented as directed acyclic graphs, and two surrogate models are trained independently to estimate predictive accuracy and diversity potential. Their combined estimates guide an NES framework that efficiently identifies architectures that are both individually strong and collectively diverse. Our final ensemble achieves competitive or superior performance compared to standard baselines such as Deep Ensembles and Random Search on FashionMNIST, CIFAR-10, and CIFAR-100.
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Machine Learning · Cross-listed from cs.CR

Defending Against Backdoor Attacks via Alignment Checking in Model-Contrastive Federated Learning

Federated Learning (FL) is vulnerable to backdoor attacks because of its distributed nature in edge computing scenarios. Existing defense methods show limited efficacy as they overlook the deviations among benign local updates caused by statistical heterogeneity and the stealthiness of backdoor attacks. To tackle these issues, we propose FedDAB, a two-phase method that combines local contrastive regularization with alignment checking, to defend against backdoor attacks. In the first phase, FedDAB introduces a novel model-contrastive term into the local objective to enhance direction and magnitude consistency among benign updates. In the second phase, FedDAB employs an alignment checking strategy to evaluate each local update in terms of overall-direction alignment and parameter-level alignment with historical information, excluding updates that exhibit abnormal alignment patterns from global aggregation. We theoretically prove FedDAB's robustness with a convergence rate of $\mathcal{O}(1/T)$. Extensive experiments show that FedDAB outperforms existing defense methods against backdoor attacks.
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All authors Hongliang Zhang, Zhongyuan Yu, Guijuan Wang, Tianqing He, Wenshuo Ma, Xiaosong Zhang, Jiguo Yu

Machine Learning · Cross-listed from cs.CL

Same Evidence, Different Target: Decoding How Diagnostic Evidence Bears on Causal Questions from Language-Model States

The same diagnostic result can support or challenge one causal claim yet fail to address another when the claims concern different populations, outcomes, estimands, pathways, or identifying assumptions. When the evidence and target vary together, a correct answer may reflect favorable or adverse wording, lexical overlap, or a familiar diagnostic pattern rather than matching the evidence to the causal question. We introduce paired prompts that repeat the same diagnostic evidence verbatim while changing the causal target. Each prompt is labeled Favors, Challenges, Unresolved, or Wrong Target according to how the evidence bears on the causal question. A pair is recovered only when both prompts are classified correctly. Using linear readouts trained on a separate development set, we analyze the final-token hidden state from the penultimate transformer block of Qwen2.5-7B-Instruct, Qwen3-8B, and Llama-3.1-8B-Instruct. On the 49-pair primary benchmark spanning nine diagnostic families, balanced accuracy ranges from 0.654 to 0.659 and 18-21 pairs are recovered. Two independent human reviewers assigned the same label to 95 of the 98 prompts (96.9%). Across checkpoints, balanced accuracy and complete-pair recovery exceed permutation nulls that preserve development scenario groups. In Qwen2.5, full-prompt balanced accuracy exceeds both restricted inputs, with paired-bootstrap intervals for both differences above zero. Readouts trained without development examples from the evaluated diagnostic family recover 21 pairs, including at least one in each of the nine families. The hidden-state readout exceeds a linear classifier on answer-option logits and text baselines in balanced accuracy and recovered pairs. These results show that the hidden state contains linearly decodable information about whether diagnostic evidence favors, challenges, or fails to address the causal target.
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Machine Learning

Temporally Centered SIGReg Improves LeWorldModel Representations for Robot Policy Learning

Recent work on LeWorldModel (LeWM) has shown that the Sketched Isotropic Gaussian Regularizer (SIGReg) enables stable end-to-end world model learning from pixels by regularizing the latent representation toward an isotropic Gaussian. While effective for latent-space planning, the representations learned by Raw LeWM are poorly suited for downstream robot policy learning. In this paper, through Monte Carlo analysis, we show that the Raw LeWM objective biases variance allocation toward the temporally persistent component, thereby suppressing the variance of the temporally centered residual. Consistent with this analysis, trained Raw LeWM representations exhibit suppressed residual variation and reduced decodability of robot state and dynamics, particularly gripper dynamics, which are crucial for robotic manipulation. To address this issue, we apply SIGReg to temporally centered residuals rather than to the whole latent representation. This simple change decouples persistent and residual variance allocation while retaining an effective anti-collapse property. On the LIBERO benchmark, our method improves downstream policy success on the Goal suite by 1.66x and raises the average success rate across all suites from 63.6% to 83.8%. Without external pretraining, it also outperforms both Diffusion Policy trained from scratch and the pretrained OpenVLA baseline. These results associate the variance-allocation bias of Raw LeWM with the downstream policy gap, and show that decoupling persistent and residual variation yields representations better suited for downstream robot policy learning.
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All authors Chang Liu, Fei Suo, Yanzhou Jin, Zeyu Ping, Yusuke Iwasawa, Yutaka Matsuo, Yaonan Zhu