Machine Learning · Cross-listed from cs.CR
From Noise to Signal: Improving Security Log Anomaly Detection Using LLMs with Endpoint-Specific Logs
Christopher Henshaw and Gour Karmakar
Existing approaches to anomalous behaviour log detection, such as Wazuh rely primarily on predefined detection rules, while statistical anomaly detection approaches such as OpenSearch identify deviations from previously observed behavioural patterns. Recent research has investigated LLMs for log anomaly detection because of their ability to interpret semantic and contextual information. However, LLM-based approaches can be affected by
prompt construction, noisy log data, and reliance on generic
datasets that may lack endpoint-specific authentication behaviours. To address these limitations, this study develops a standardised instruction-based LLM classification framework for detecting anomalous authentication behaviours, including borderline cases. A controlled cybersecurity testbed was developed to generate endpoint-specific authentication data, producing a curated
dataset comprising normal, borderline, and anomalous behavioural scenarios. Three instruction-tuned LLMs, Meta Llama 3.1 8B Instruct, Qwen 2.5 7B Instruct, and GPT-OSS 20B, were evaluated against Wazuh rule-based detection and OpenSearch Anomaly Detection using a common ground-truth severity framework. Meta Llama 3.1 8B Instruct achieved the strongest overall end-to-end detection performance, with an accuracy of 89.3%, recall of 88.2%, F1-score of 91.8%, and false negative rate of 11.8%. In comparison, Wazuh achieved an accuracy of 52.0% and false negative rate of 68.6%, while OpenSearch achieved an accuracy of 49.3% and false negative rate of 74.5%. Meta Llama also detected 80% of the borderline anomalous scenarios, compared with 20% for Wazuh and 15% for OpenSearch. Qwen achieved lower overall detection performance than Meta Llama but recorded the lowest average inference latency and 100% structured-response validity. GPT-OSS demonstrated strong classification performance when valid responses were produced.
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Machine Learning
Auditing Recorded Predictive Lead Service-Line Classifications Against Physical Verification: A Statewide Study of New York
Muhammad Sarmad Sohail
Under the US Lead and Copper Rule Revisions, a utility may determine a service line's material with a predictive model instead of inspecting it. New York State publishes, per address, which method was used. Almost no address carries both a model classification and a physical verification, so the check is between populations within a utility rather than paired addresses. We screen all 153 New York localities that classified at least 100 addresses this way. Seventy-five (49%), covering 125,990 addresses or 57% of those screened, record one value. Zero variance alone is not misconduct: 68 of the 75 match their own verification or have too little to test. Seven are contradicted by their own crews, six beyond any sampling explanation. Five are boroughs of New York City, which file as one system; one is East Rochester, 550 km away. New York City is the largest case: a predictive model is the recorded basis for 43,215 addresses, and on all of them the recorded material is "Known Other". The city records "Unknown" on 121,779 addresses, 1,880 already excavated, and lead on 120,692. In the model bucket both counts are zero, and the 95% upper bound on the rate is 0.0085%. Across the rest of New York the same method records lead or the hedge "Unknown but could be lead" on 12.21% of 176,888 addresses, a comparison whose weaknesses we report. The model-cleared population is newer, median year built 1984 against 1930, and construction era accounts for about a third of the gap and not the rest: holding era fixed, records-based classification finds lead at 4.3-31.9%, physical verification at 1.5-14.5%, the model in no era. Six era-aware
estimators place the expected lead lines among them at 1,150-1,450. Two findings need no comparison: 7,782 of these addresses are in pre-1940 buildings, and the archived 2025 snapshot shows the public-side determination was copied from a customer-side model output.
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Machine Learning
Multi-Source Wasserstein Distributionally Robust Graph Learning
Chuansen Peng, Yifan Xia, Jinshan Zhong et al. (+1 more)
Reconstructing complex network
topologies from data is a fundamental challenge in cybernetics and graph signal processing, with applications in neuroscience, sensor, and social networks. In practice, target-domain samples are scarce while heterogeneous source-domain data are abundant. Fusing these sources is challenging: Euclidean averaging works for homogeneous sources but degrades sharply as inter-source divergence grows, collapsing distinct geometries into an inflated, biased consensus. We exploit the Wasserstein metric's distribution-preserving properties to counter heterogeneity while preserving each source's intrinsic geometry. We propose MS-WDRO, a multi-source Wasserstein distributionally robust graph learning framework that fuses heterogeneous sources via their weighted Wasserstein barycenter, a geometrically principled nominal distribution, then builds an ambiguity ball around it to hedge residual uncertainty. Minimizing worst-case risk yields a tractable regularized
Laplacian estimator solved efficiently via a provably convergent ADMM scheme. We establish non-asymptotic guarantees: a finite-sample concentration bound for the empirical barycenter, a pooling bias lower bound proving naive aggregation is suboptimal, and an out-of-sample excess risk bound decaying at a parametric rate with only logarithmic dependence on source count. To calibrate hyperparameters governing robustness, sparsity, and source fusion, we unroll the solver into a differentiable architecture trained end-to-end, achieving data-adaptive calibration beyond cross-validation while retaining interpretability. Experiments on synthetic
benchmarks and the multi-site ABIDE~I neuroimaging
dataset show MS-WDRO consistently outperforms seven baselines in graph recovery, sample efficiency, and downstream diagnostic utility, with the largest gains in the sample-scarce regime.
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All authors Chuansen Peng, Yifan Xia, Jinshan Zhong, Xiaojing Shen
Machine Learning · Cross-listed from cs.IT
A Layered Simplex Architecture for Large Alphabets
Meir Feder, Yaniv Fogel and Ruediger Urbanke
Probability estimation over large alphabets under log loss is a well-studied problem, with celebrated methods such as the Good-Turing
estimator. We introduce and study a new
Bayesian estimator with four notable properties. First, its construction is exceptionally simple: multiply independent uniform draws from the probability simplex coordinate-wise and renormalize. Depth is the only structural parameter, and averaging over depths eliminates the need to tune it. Second, the regret of the resulting mixture, the excess code length it pays relative to a code that knows the source, admits an explicit and efficiently computable expression. Third, despite its simplicity and lack of tuned constants, the
estimator is competitive across a diverse set of synthetic and real-text
benchmarks with substantially more specialized methods, including Good-Turing. Fourth, the tractability of its regret allows us to identify scaling laws in data, alphabet size, and depth. For Zipf targets with exponent above one, the regret has a simple reading as long as the sample reveals only a small fraction of the alphabet. It closely matches the description length of the set of discovered symbols, at one bit of code per bit of description, plus a further cost per symbol. The data exponent is therefore the rate at which new symbols are discovered.
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Machine Learning · Cross-listed from cs.AI
Spike-based Belief Propagation in Nonlinear Dynamical Systems
Sepideh Adamiat, Hongye Wang, Wouter M. Kouw et al. (+1 more)
This paper presents a
Bayesian control framework that integrates spike-based dynamics with probabilistic inference for adaptive control.
Bayesian inference is widely regarded as a core computational principle of
brain function, providing a normative framework for perception, decision-making, and learning under uncertainty. By combining a biologically inspired spiking neural model with
Bayesian inference principles, we propose a
brain-like control
algorithm capable of operating in uncertain environments. We use the mountain car parking problem as a
benchmark with non-linear dynamics. Our results demonstrate that the proposed controller can successfully update states in real time and generate goal-directed action plans through spike-driven dynamics. The results highlight the proposed model's potential as a bridge between computational neuroscience and probabilistic control theory.
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All authors Sepideh Adamiat, Hongye Wang, Wouter M. Kouw, Bert de Vries
Machine Learning
PETA:Parameter-Efficient Test-Time Adaptation for Virtual Screening
Jia-Qi Lin, Yinghua Yao, Chang-Dong Wang et al. (+2 more)
Accurately ranking active ligands for a target
protein pocket from massive chemical libraries remains a central challenge in virtual screening. DrugCLIP and its recent extensions substantially accelerate this process by encoding
protein pockets and molecules into a shared
embedding space. Despite this progress, further performance improvements typically require retraining the entire model, incurring substantial computational overhead and making target-specific customization inefficient. In this work, we formulate the specialization of pretrained virtual screening models to individual pockets as a test-time adaptation problem and propose PETA, a parameter-efficient framework that directly adapts pretrained model at test time. Given a target pocket, PETA constructs pocket-specific negatives through molecular
diffusion and chemical validity filtering, and further moves them toward the reference ligand retrieved from structural databases via
embedding-space mixup to create more challenging ranking tasks. A ranking objective then places greater emphasis on suppressing high-scoring invalid candidates that could contaminate the top-ranked screening results, providing structured supervision for lightweight adaptation. Experiments across diverse
benchmarks demonstrate that this lightweight, pocket-specific adaptation outperforms both pretrained and fully retrained baselines while updating only the LayerNorm parameters, which account for approximately $0.03\%$ of the full model.
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All authors Jia-Qi Lin, Yinghua Yao, Chang-Dong Wang, Yew-Soon Ong, Yuangang Pan
Machine Learning · Cross-listed from stat.ME
Where Does the Union Bound Go? Best-Arm Identification and Strong FWER Control
Rianne de Heide
In fixed-confidence best-arm identification, proofs often use a union bound across the competing arms. From a multiple-testing point of view this can look puzzling: if the best arm is unique, only one hypothesis of the form “arm $i$ is best” can be true. Why then should there be a Bonferroni-type factor of $K-1$? The answer is that there are two natural ways to orient the hypotheses. In one orientation, best-arm identification is literally a strong familywise-error-rate (FWER) problem with $K-1$ true nulls. In the opposite orientation, exactly one null is true, but a pairwise implementation can falsely reject that one null through any of $K-1$ comparisons. Thus the multiplicity has not disappeared; it just pops up in different places. This note makes the equivalence explicit in the terminology of both communities.
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Machine Learning · Cross-listed from physics.ao-ph
The impact of feature engineering and an optimisation framework for ocean colour machine learning
Edson Silva, Julien Brajard, Simon Cappe et al. (+2 more)
Machine learning (ML) is widely used for the development of ocean colour
algorithms, but most studies focus on model parameter training and hyperparameter tuning. The optimisation of the data that feeds the models - i.e., Feature Engineering (FE) - is not fully explored. We assess the impact of FE in ocean colour machine learning models and we propose an optimisation framework that includes seven sequenced levels of data transformation: i. band choice, ii. log scaling, iii. spectral shape normalisation, iv. index extraction, v. principal component analysis, vi. feature scaling, and vii. zero-to-one scaling. We demonstrate the application for Multi-layer perceptron, Support Vector Machines, and eXtreme Gradient Boosting Trees on Sentinel-3 OLCI observations in the Norwegian coastal waters. The models are trained to estimate Chlorophyll-a concentration [Chl-a] and Secchi disk depth (Zsd). Results show that accuracy is highly variable among FE found in six studies using Sentinel-3 OLCI and the ones that we optimise. The R range from 0.01 to 0.55 for [Chl-a] and from 0.15 to 0.68 for Zsd, where the optimised FE shows the top results. The ML models with optimised FE could also improve by two times the R and reduce up to 63% of the mean absolute error when compared to CHL_OC4ME and CHL_NN standard
algorithms. Nevertheless, no common optimised FE is found for all target variables and ML models, suggesting that FE optimisation is necessary for each application. Therefore, our proposed framework can be key for improving the accuracy of water quality monitoring in coastal waters.
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All authors Edson Silva, Julien Brajard, Simon Cappe, Lasse H. Pettersson, François Counillon
Machine Learning
Reliable Neural Collapse Approximation for Open-World Test-Time Adaptation
Jia-Qi Lin, Yuangang Pan, Chang-Dong Wang et al. (+3 more)
Test-Time Adaptation (TTA) methods aim to bridge the domain gap between the source and target domains. However, traditional TTA methods become ineffective when the label distribution shift occurs, a challenge commonly referred to as an open-world scenario. In this paper, we introduce a new method named Reliable Neural Collapse approximation (ReNC) for Open-World Test-Time Adaptation (OWTTA). Specifically, we leverage neural collapse as a structural prior for reliable target-domain adaptation. Guided by this prior, we justify that the pre-trained classifier weights can serve as the prototypes of the source domain. By measuring the similarity between samples and prototypes, we filter out the Out-Of-Distribution~(OOD) samples for reliable updates. Furthermore, we propose a neural collapse approximation mechanism to refine these prototypes, ensuring they can gradually adapt to the target domain while maintaining the neural collapse structure. Extensive experiments on several open-world
benchmarks demonstrate the superiority of the proposed method. Our empirical analysis suggests that ReNC better preserves NC-related properties in the target domain, providing useful evidence for explaining reliable OWTTA and offering new insights for model design. Code is available at https://github.com/JiaqiLin-AI/ReNC.
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All authors Jia-Qi Lin, Yuangang Pan, Chang-Dong Wang, Haizhang Zhang, Ivor W. Tsang, Joey Tianyi Zhou
Machine Learning
Evidence Before Expansion: Reuse, Spawn, or Defer in Lifelong Expert Pools
Kentaro Oda
Streaming systems that maintain a pool of expert models must repeatedly decide whether to reuse an existing expert for arriving data, spawn a new one, or defer. We present a decision layer that makes all three outcomes statistically meaningful. Reuse and spawn are posed as one-sided sequential hypotheses on a conditional (mechanism-level) discrepancy, separated by an indifference zone; defer is exactly the state in which neither betting e-process has accumulated sufficient evidence. We prove finite-time anytime validity for the observable surrogate discrepancy of a predictable discriminator sequence, and an unconditional one-sided transfer to the population quantity in which each side's slack is the excess risk of a single discriminator; an empirically observed downward-bias regularity makes the spawn side exactly conservative. Recency without sacrificing the guarantee is obtained by a restarted e-detector: a bank of unwindowed betting supermartingales at geometrically spaced restart times (O(log t)
memory), with the error budget spent over restart instances, which preserves lifetime anytime validity; spending over expert-creation order likewise controls multiplicity for unboundedly many experts. On synthetic multi-concept streams, Electricity, Covertype, and the recurrence-heavy INSECTS
benchmark, the instance-accounted restarted bank achieves zero false spawns and zero false reuses after switches and matches or exceeds the retired windowed heuristic (INSECTS-reoccurring accuracy 0.675), making the deployed
algorithm and the guaranteed
algorithm one and the same.
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Machine Learning
Separating Covariate Shift from Mechanism Change with Two Discriminators: CJSD, a Conditional Discrepancy with an Exact Covariate-Concept Decomposition
Kentaro Oda
After the inputs X are known, how much additional information does the label Y carry about which
dataset a sample came from? That single quantity – estimable as the difference of two discriminators' held-out cross-
entropies, D_CJS = CE(Z|X) - CE(Z|X,Y) – is exactly the part of a
dataset difference that
covariate shift cannot explain. We propose the Conditional Jensen-Shannon Discrepancy (CJSD): with a task indicator Z, the chain rule I(Z;X,Y) = I(Z;X) + I(Z;Y|X) splits total task discrepancy exactly into a
covariate axis and a functional axis, both estimable from two ordinary classifiers, with no task-specific predictors, generative models, or bootstrap surrogates. We prove a
covariate-null property (the functional axis is exactly zero under pure
covariate shift, however severe), a drift-mass law (D_CJS/ln2 equals the mass of the disagreement region for deterministic labels), a one-sided misspecification-control inequality (each direction of estimation error is bounded, unconditionally, by the excess risk of a single discriminator), and a fixed-measure metrization via an identifiability lemma. Empirically, on a ten-measure battery over 202
dataset pairs (synthetic, Electricity, Covertype), only the two conditional-information
estimators – CJSD and a kNN plug-in for the same estimand – separate concept from
covariate shift with AUC 1.0; the case for CJSD is the
estimator: under controlled dimensionality scaling the kNN plug-in fails from d=64 while the discriminator route holds to d=256 with a swappable classifier, and it alone yields paired confidence intervals and sequential extensions from the same learned object. The same
estimator audits the conditional fidelity of synthetic-data generators that marginal and joint QA metrics pass, detects annotation-guideline changes invisible to input-space monitors, and supports null-calibrated
fairness audits.
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Machine Learning · Cross-listed from eess.SP
Interpretable Feature Learning for RF Fingerprinting via Polar MKANs
Mikhail Krasnov, Ljupcho Milosheski and Carolina Fortuna
Radio frequency (RF) fingerprinting authenticates wireless devices from hardware-induced I/Q impairments, typically with deep learning feature extractors that are accurate but opaque, limiting their use in security critical settings. We propose Polar Monotonic Kolmogorov-Arnold Networks (Polar MKAN), a block partitioned monotonic encoder on polar inputs in which each latent dimension depends exclusively on magnitude or phase, yielding channel separation and monotone responses by construction. On a synthetic gain and carrier frequency offset (CFO)
benchmark, Polar MKAN reaches 57.2 percent DCI Disentanglement versus at most 12.9 percent for unpartitioned baselines. We further evaluate the detection accuracy trade off on real data and the sensitivity to blind CFO compensation.
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Machine Learning · Cross-listed from cs.AI
EnvHarness: Awakening Static Worlds for Agent Learning
Chengsong Huang, Zifeng Wang, Rujun Han et al. (+14 more)
LLM
agents learn by interacting with environments, yet these environments are hand-built and static: blind to an
agent's weaknesses, and quickly left behind as it improves. While recent environment generation methods attempt to address this, they require domain-specific pipelines, rely on expensive or unreliable verifiers, and still produce static environments. To alleviate the engineering burden of rebuilding environments from scratch, we propose Environment Harness (EnvHarness), a programmable layer of plug-in components that wraps a static environment to reshape its behavior without modifying the underlying logic. Operating through standard interfaces, EnvHarness applies across diverse domains while ensuring every reshaped environment retains its original verifier. To automate this process, we introduce EnvRigger, which treats the target policy as a black box, observing its execution trajectories to synthesize EnvHarness components targeting diagnosed flaws, and validating them via fresh rollouts. Across five
benchmarks in four domains, EnvHarness outperforms both original environments and domain-specific environment generation pipelines, achieving up to a 9.0-point improvement on held-out instances with 9.8% fewer execution steps. Furthermore, EnvHarness provides a superior optimization signal for reinforcement learning, enabling continuous, targeted co-
evolution of the policy and its environment.
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All authors Chengsong Huang, Zifeng Wang, Rujun Han, Jun Yan, Yanfei Chen, Zoey CuiZhu, Ke Jiang, Peng Xia, Han Yu, Yufan Zhuang, Yifei Ming, Jiaqi Pan, Bhavana Dalvi Mishra, Jiaxin Huang, Burak Gokturk, Tomas Pfister, Chen-Yu Lee
Machine Learning · Cross-listed from stat.ME
A Repeated Measurements Approach to $SoH$ Battery Modelling of Cyclic Aged Data in a Laboratory Environment
Mark Cary and Charles Bokor
This document describes the application of a first order linearised nonlinear repeated measurements approach to the analysis of battery
cell ageing profiles generated under controlled conditions in a laboratory. The primary advantage of the model is it reflects the obvious structure in the data. Consequently, it is a two-component of variance model: variation within ageing profiles (measurement noise) and variation among ageing profiles (test-to-test or
cell-to-
cell) variation. Novel regularised iterative generalised least squares parameter identification schemes, with optimal hyper-parameter re-estimation, are used to identify the hierarchical nonlinear model. The training data comprised $SoH$ profiles for 10
cells aged at various constant discharge and charge current cycles at a fixed chamber environmental temperature of 25 [$^\circ$C]. Each
cell $SoH$ profile is modelled using a simple power law expression, whereas the variation in ageing parameters is modelled using a single
knot cubic B-spline. $SoH$ is accurately predicted to $\pm 0.191\%$ for $SOH \in [0,20]$.
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Machine Learning · Cross-listed from cs.AI
PolicyGuide: From Guarding One Action to Guiding the Whole Workflow for Policy-Compliant LLM Agents
Seongjae Kang, Taehyung Yu and Sung Ju Hwang
Customer-service LLM
agents must follow organizational policy when acting on a user's behalf. Compliance failures arise from either forbidden actions, such as granting an ineligible change, or omitted procedural requirements, such as identification or confirmation. Runtime safeguards can intervene on risky actions, but action-local checks do not guide an
agent through a multi-step procedure. Workflow-following systems support prescribed process execution, but primarily target workflow completion rather than safeguarding
agent behavior. PolicyGuide instead compiles each domain policy into a workflow graph and invokes a proactive verifier at user-turn boundaries. From persisted graph state, the verifier reconciles open requests and returns step-specific remediation along a policy-compliant path. Across the $\tau^2$-bench airline, retail, and telecom domains with a GPT-5.4
agent and verifier, PolicyGuide raises mean $\mathrm{Pass}^4$ from $0.42$ to $0.62$, with the largest gain on telecom ($0.19$ to $0.61$), the most workflow-structured domain. The same workflows transfer to Claude Sonnet 4.6 and Gemini 2.5 Pro
agents. Complementary evaluations find the lowest observed attack-success rate under
adversarial users and the strongest procedural compliance in an author-designed workflow-level validation.
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Machine Learning
Online Test-Time Adaptation for Generalizable Dynamic Graph Anomaly Detection
Jialun Zheng, Hanchen Yang, Jiannong Cao et al. (+3 more)
Generalizable dynamic graph anomaly detection (DGAD) enables pretrained detectors to identify anomalies in unseen target domains without costly retraining. However, existing methods often fail for two reasons. First, they mainly rely on domain-agnostic patterns and miss domain-specific patterns that keep evolving. Second, they assume access to the full target domain data, whereas in more practical online test-time adaptation settings, target data arrive sequentially in unlabeled chunks. To address these limitations, we formulate online test-time adaptation for generalizable DGAD and propose OTTA-DGAD. OTTA-DGAD first extracts dynamic prototypes, i.e., evolving representations of normal and anomalous patterns, from temporal ego-graphs and stores them in a
memory buffer. The buffer selectively retains general patterns shared across the source domains used for pretraining while incorporating new patterns from the target domain. An anomaly scorer then compares incoming edge representations against these prototypes to identify both general and domain-specific anomalies. During adaptation, OTTA-DGAD updates the
memory buffer using reliable pseudo-labels identified through confidence-based detection. It further enriches each target chunk with relevant representations retained from previous chunks, compensating for information loss resulting from the sequential arrival of data. Extensive experiments under strict test-then-adapt OTTA settings demonstrate state-of-the-art performance on ten real-world
datasets from diverse domains.
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All authors Jialun Zheng, Hanchen Yang, Jiannong Cao, Yankai Chen, Yuanjing Feng, Philip S. Yu
Machine Learning
Inadvertent Context Leakage in Language Models
Jaiden Fairoze, Neal Mangaokar, Kamalika Chaudhuri et al. (+2 more)
For AI
agents to be useful beyond simple chat, they must hold sensitive user context such as calendars, credentials, health records, and financial data. We study whether the mere presence of such secrets in a model's context window introduces hidden correlations into the model's benign outputs, allowing reconstruction even when the model correctly refuses direct extraction. We further study whether an adversary can actively engineer
prompts that amplify this effect, using the model as a covert carrier to transmit secrets through seemingly innocuous text. In both cases, this limited leakage is exploited using a novel adaptive attack that assumes black-box access to the underlying model. In controlled experiments across eight proprietary models, we find that 2-digit in-context secrets are reconstructed with near-perfect accuracy and 4-digit secrets at 82% exact match, all from outputs the model produces in response to ordinary, non-
adversarial requests. We observe that more capable models leak more: stronger instruction-following amplifies sensitivity to in-context secrets, suggesting leakage is a byproduct of capability as opposed to a patchable bug. We show this leakage enables two practical attacks: (1) a trained classifier that infers semantic predicates about user
memories (e.g., health conditions, financial events) from routine natural-
language outputs, and (2) an RL-trained adversary that extracts full Social Security Numbers from a production-style
agent.
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All authors Jaiden Fairoze, Neal Mangaokar, Kamalika Chaudhuri, Sanjam Garg, Saeed Mahloujifar
Machine Learning
Adaptive Probabilistic Shielding by Learning MDPs for Safe Reinforcement Learning
Astrid Horn Brorholt, Maris F. L. Galesloot, Nils Jansen et al. (+2 more)
Probabilistic shielding is a technique for safe reinforcement learning (RL). Typically, a static observer – called the shield – constrains the learning
agent's actions to those for which acting safely remains feasible. Traditionally, the shield is computed from the transition probabilities of the underlying Markov decision process (MDP). Thus, this technique is not applicable when the MDP model is not given a priori, which, unfortunately, is the case in typical RL applications. In this paper, we study the problem of computing a shield in the setting where the transition graph of the MDP is known, but the transition probabilities are unknown. Our approach integrates probabilistic shielding with online model learning: as the RL
agent explores the environment, we estimate the transition probabilities. From this estimate, we compute a shield. While the shield may be conservative initially, it adapts as the model estimate becomes more precise. Thus, the shield improves in tandem with the RL
agent. This paradigm of adaptive probabilistic shielding raises a number of challenges, such as when to recompute the shield and how to balance between exploration and safety during learning. We empirically evaluate multiple variants of this paradigm across several environments.
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All authors Astrid Horn Brorholt, Maris F. L. Galesloot, Nils Jansen, Kim Guldstrand Larsen, Christian Schilling
Machine Learning
FAR-DPO: Feasibility-Aware and Robust Direct Preference Optimization for Cyclic Peptide Design
Guofeng Zhang, Rong Han, Xiaoyu Wang et al. (+4 more)
Cyclic peptides are emerging as promising molecular scaffolds in drug discovery due to their high binding affinity and structural stability. However, extending generative models from linear to cyclic peptide design remains challenging, as cyclization sharply restricts the feasible design space through coupled
geometric and biophysical constraints. Moreover, limited training data has led existing approaches to rely largely on zero-shot generation or post hoc filtering, resulting in low yields of feasible designs and limited control over multi-objective trade-offs. To address these limitations, we propose FAR-DPO (Feasibility-Aware and Robust Direct Preference Optimization), an architecture-agnostic framework that steers generative models toward structurally and biophysically feasible cyclic peptide designs, particularly for challenging targets. FAR-DPO integrates feasibility-aware preference construction with difficulty-aware group-robust optimization. Specifically, it constructs within-target preference pairs through feasibility-gated multi-objective dominance and adaptively reweights predefined difficulty groups according to their current preference losses. On the CPSea LNR
benchmark, under a fixed generation budget, FAR-DPO increases overall success rate from 46.89% to 57.79% on PepGLAD and from 47.96% to 49.57% on PepFlow. These gains also extend to the hardest target quartile and are accompanied by more favorable best-per-target binding scores. Together, these results demonstrate FAR-DPO's effectiveness in improving feasibility and target-wise robustness.
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All authors Guofeng Zhang, Rong Han, Xiaoyu Wang, Zhiyun Li, Zongbo Han, Xiaohong Liu, Guangyu Wang
Machine Learning
Rongyu Yu, Ke Niu and Fengxiang He
Vision-
language models (VLMs) can estimate physical quantities such as duration, speed, and acceleration from visual observations, but existing
benchmarks primarily assess overall model performance against annotated ground truth. In deployment, a key question is whether an individual prediction can be trusted when its ground truth is unavailable. Self-consistency alone may fail to capture important failure modes: a VLM may produce stable-but-wrong estimates or rely on textual priors rather than visual evidence. We formulate answer-level selective prediction for quantitative physical
reasoning and propose Answer-Level Trust Selection (ATS), a post-hoc, model-agnostic framework for accepting or rejecting individual VLM predictions. ATS requires no fine-tuning, auxiliary verifier, or access to the model's internal logits. Instead, it aggregates eight interpretable behavioral diagnostic scores derived from repeated queries and controlled interventions into a unified trust score. We evaluate ATS in depth on Qwen2.5-VL-7B and across 20 VLM backbones, examining selective performance, diagnostic behavior, and targeted failure modes. Our results show that intervention-based diagnostics help identify stable-but-wrong and prior-tracking predictions that repeated agreement alone may miss. However, improved failure-case rejection can come at the cost of lower retention of correct predictions. ATS therefore complements model-level capability evaluation with answer-level reliability assessment for quantitative VLM predictions. Code will be released upon publication.
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Machine Learning
MileGPO: Milestone Inference with Local Evidence for Graph-Based Policy Optimization of Long-Horizon LLM Agents
Bo Qian, Yuting Wu, Shuang Zeng et al. (+3 more)
Credit assignment is challenging in long-horizon agentic reinforcement learning, where supervision often comes only from final rewards. Existing methods refine trajectory-level signals into step-level credits through step grouping or graph-based advantage estimation, but can overlook meaningful intermediate milestones. We propose MileGPO (Milestone Inference with Local Evidence for Graph-Based Policy Optimization), which derives process-level credit from grouped on-policy rollouts through three designs. Milestone Discovery identifies candidate milestones on successful rollouts and recurring traps on failed ones. Reliability-Calibrated Shaping (RCS) weights these candidates by outcome-based confidence, strengthening reliable milestones and traps while down-weighting uncertain ones. Progress-Contrastive Calibration (PCC) further tests whether a candidate reflects local progress and whether its incoming transition outperforms observed alternatives from the same state. MileGPO requires neither auxiliary models nor additional environment interaction. Experiments on ALFWorld and WebShop show state-of-the-art performance and a small in-distribution to out-of-distribution gap on ALFWorld. Ablations and credit diagnostics indicate that reliability weighting, local progress, and same-state branch evidence complement milestone discovery and resolve ambiguous intermediate credit.
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All authors Bo Qian, Yuting Wu, Shuang Zeng, Huaiyu Wan, Dalin Zhang, Jiqiang Liu
Machine Learning
Unsupervised Anomaly Detection Using Flow Matching on Tabular Data
Philip Konz, Tejaswini Medi and Margret Keuper
Financial anomaly detection often relies on large unlabeled transaction logs, where anomalous samples may already be present during training. Such training-set contamination violates the clean-normal data assumption underlying many anomaly detection methods. Although flow matching has demonstrated strong performance in generative modeling, its robustness in unsupervised tabular anomaly detection remains underexplored. In this work, we study flow-matching-based anomaly detection under contaminated training data by comparing Time-Conditioned Contraction Matching (TCCM) with Forest-Flow and evaluating multiple anomaly scoring functions. Our results show that the choice of anomaly score is critical. The original single-step Decision score used by TCCM is sensitive to contamination, whereas trajectory-based Deviation and Reconstruction scores provide more stable anomaly signals. With these scores, Forest-Flow becomes competitive with, and in some cases outperforms, TCCM. These findings highlight the importance of anomaly scoring for flow-matching methods in financial anomaly detection under severe class imbalance.
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Machine Learning · Cross-listed from math.DS
Learning piecewise-smooth dynamical systems
Davide Murari, Erik Jansson, Chris Budd OBE et al. (+1 more)
Discovering dynamical systems from trajectory data is a central problem in applied mathematics and engineering. Whilst recent advances in machine learning have led to strong progress in data-driven system identification, much less
attention has been given to systems with discontinuous dynamics. These systems are nevertheless highly relevant in applications, including
climate dynamics and mechanical systems with friction. In this work, we consider the problem of identifying piecewise-smooth dynamical systems directly from trajectory data. Compared with the smooth setting, this requires recovering the governing equations and detecting the switching hyperplanes that separate different dynamical regimes and characterising their behaviour, such as sliding motion. We present a modular framework for discovering such systems by first estimating switching hyperplanes from data and then learning smooth dynamics within each region using geometry-constrained neural networks. The geometry-learning phase is studied from a statistical perspective, analysing the identifiability of the discontinuities and the robustness of the procedure. We also introduce a novel neural network architecture with a prescribed discontinuity set, and provide a theoretical analysis of its approximation properties. The approach is tested on low-dimensional
benchmark problems, including dry-friction oscillators and the PP04
climate model for the ice ages.
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All authors Davide Murari, Erik Jansson, Chris Budd OBE, Carola-Bibiane Schönlieb
Machine Learning · Cross-listed from quant-ph
An Irreducible Quantum Advantage in Aligning World Models with Reality
Josep Lumbreras, Hailan Ma, Jayne Thompson et al. (+1 more)
World models provide digital simulacra of the true world, allowing
agents to be trained and tested before costly real-world deployment. At each time step, they receive an action and generate an observation and reward matching the statistics of the true world. In complex environments where present outcomes depend on events far in the past, this requires
memory. One might expect that, by increasing
memory, we can always build a model accurately enough to align the optimal
agent policies of the real and virtual worlds. We show that this is false for classical world models, even when the true world itself is classical. We construct true worlds for which every finite classical model fails along the same possible trajectory: it either loses the ability to distinguish actions when the true world clearly prefers one, or repeatedly assigns the highest expected reward to suboptimal actions. Its expected-reward estimates also retain a nonvanishing average error. In contrast, each such true world admits a
quantum world model using a single qutrit that reproduces it exactly: its reward estimates and preferred actions always match those of the true world, ensuring that the optimal policies of the real and virtual worlds remain perfectly aligned.
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All authors Josep Lumbreras, Hailan Ma, Jayne Thompson, Mile Gu
Machine Learning · Cross-listed from stat.CO
skchange: Fast and Flexible Algorithms for Changepoint Detection
Martin Tveten, Johannes Voll Kolstø and Per August Jarval Moen
Skchange is an open-source Python library for detecting structural changes in time series. It implements modern change detection
algorithms within a unified and extensible framework. The
algorithms are modular and composable, and they include changepoint search methods based on both cost minimisation and statistical tests. Key features include the detection of anomalous segments in addition to changepoints; theoretically well-founded fast and approximate search methods; theoretically well-founded
algorithms for high-dimensional data, covering settings where either few or many features change simultaneously; utilities for automatic and data-driven penalty calibration, which balances false alarms against missed detections; and a large collection of built-in costs and statistical tests. The design follows established scikit-learn conventions to streamline both user and contributor experience, and Numba is used extensively to achieve high computational performance. Source code and documentation are available at https://github.com/NorskRegnesentral/skchange.
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Machine Learning · Cross-listed from cs.CV
Far from the Crowd: Scalable Self-Supervised Learning via Geographic Isolation
Daniele Rege Cambrin, Francesco Rossi and Mattia Varile
Self-supervised pretraining on remote sensing imagery typically treats all samples as equally informative, despite large variability in geographic and visual structure. We propose a curriculum learning strategy for self-supervised Earth observation that ranks samples by geographic isolation, a label-free proxy derived entirely from geolocation metadata already present in geospatial
datasets, requiring no image decoding, no model feedback, and no manual annotation. Unlike visual complexity proxies, it scales as O(D log D) with
dataset size D and is well-defined for both contrastive and reconstructive objectives. We integrate the proposed measure into MoCoV2 and MAE pretraining and evaluate across three downstream tasks from CopernicusBench (BigEarthNet, DFC-2020, LCZ). Our curriculum reaches baseline final-epoch performance using as few as 20% of the training budget (MAE) and at most 40% (MoCo) of the training budget, and improves final downstream performance by up to +5 mAP on BigEarthNet, with gains of 1-5 points across
benchmarks, matching visual-complexity curricula while reducing pre-computation cost by more than 140x (4 s vs. 568 s on SSL4EO). A CKA and effective-rank analysis further reveals that curriculum-trained encoders develop higher-dimensional, more uniformly utilized
embedding spaces throughout training.
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Machine Learning
Finite-Horizon Input-Output Dynamics of Minibatch Perturbations in AdamW
Kang Liu and Suyan Li
A minibatch can influence training beyond the update at which it is observed because AdamW stores past gradient information in its optimizer states. We study this delayed effect through paired trajectories that differ only in one gradient update and share the same subsequent training sequence. We formulate AdamW as a finite-horizon input–state–output (ISO) system whose state contains the model parameters and first- and second-moment estimates. Linearizing the joint dynamics yields a signed response operator that maps a localized gradient perturbation to its future loss effects, revealing how optimizer
memory shapes their magnitude, timing, and sign. We further derive an exact multistep error decomposition and establish first-order finite-horizon accuracy under local smoothness and controlled activation switching. Experiments validate the response mechanism and optimizer-state effects, while repeated-future analyses reveal substantial prospective structure in delayed influence that can be partially recovered from ISO approximations. Code is available at https://github.com/Kanyooo/Loss_ISO.
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Machine Learning
Credit Without Ground Truth: Claim-Matched Evaluation of Step-Level Credit with Finite Executed Replay
Haiyue Zhang
Step-level credit evaluation can conflate numerical association with ordering and branch recovery with position-selection value. We test these distinctions in ALFWorld with two independently seeded replay banks: 27,520 continuations over 172 fixed turns. At 16 continuations per arm per bank, cross-bank replay-contrast associations are Pearson 0.736 and pooled Spearman 0.330. On 30 historical failures, A-count-selected branches at confidence-/implicit-selected positions gain 8.54 percentage points over same-position factual reruns, but their 3.33-point advantage over frozen-random positions under the same alternative-selection rule remains unresolved. Numerical association alone does not establish reliable pooled ordering; branch recovery alone does not establish better score-informed position selection. Historical judge
alignment is modestly positive with an unresolved archived-control increment. Same-cohort C/D information-source comparisons and a short, sparse-exposure training pilot provide scope checks; incremental hindsight training utility remains unestablished. Findings are conditional on the tested policies, intervention support and finite budgets.
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Machine Learning
Truncate Bad, Upweight Good: BoN-Style Distillation via Rank-Based Classification
Yarin Bar and Yaniv Romano
Inference-time selection methods, such as Best-of-N, improve generation by sampling a pool of candidates and selecting the top-ranked completion according to a reward model.
Distillation seeks to amortize this procedure into a single policy by replacing raw rewards with in-pool ranks and learning a policy that upweights higher-ranked completions. However, existing rank-based policies typically use smooth full-support reweighting, so low-ranked completions receive less mass but remain in the target support. Although a sharper reweighting reduces lower-tail mass, it also increases reliance on brittle ranking at the top made by a single reward model. We propose TUP: a Truncate-bad, Upweight-good Policy that removes low-ranked completions from the support and reweights only the retained upper tail with a tunable sharpness. TUP admits a closed-form,
prompt-independent normalization and can be trained fully offline via binary cross-
entropy, using shifted-truncated win-rates as soft labels and distilled-to-reference log-likelihood ratios as logits. Theoretically, under certain assumptions, we show that for any unknown oracle reward, the best monotone rank-reweighting can be matched by a lower-tail truncation rule, providing formal support for removing the lower tail rather than merely downweighting it. Empirically, we show that TUP is competitive with strong offline
alignment baselines.
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Machine Learning · Cross-listed from cs.CV
Question-Guided Evidence Acquisition for Multimodal Visual Question Answering
Alin-Ionut Popa
Multimodal LLMs can see a document, but they often can't read it reliably. Small text, tables, visual cues, and topological elements still trip them up under direct visual inference, even when the page is already sitting in the model's context. Most document-VQA systems treat perception as fixed: they encode the page once, ask the question, and answer from whatever the model happened to extract in that single fast pass. We think document VQA needs slower, more deliberate perception: rather than answering from one fixed encoding, the model should spend a bit of extra compute at inference time working out what to look at next, and only then answer. We build this into Q-Guide, a small
agent that reads a question, works out what evidence it is still missing, and calls targeted tool(s) to recover it—reading text where text is needed, zooming in where detail is needed, or grounding a region where position matters. On DocVQA2026 and Manga109, Q-Guide outperforms both direct prompting and recent multi-
agent document systems ($65.0\%$ vs.\ $40.0\%$ on DocVQA2026, $32.4\%$ vs.\ $24.4\%$ on Manga109), and the improvement holds across three Claude backbones (Opus 4.6, Sonnet 4.6, and Opus 4.5). We find that accuracy scales with the perception budget—most of the gain appears within two to three deliberate rounds—and that the gain comes from directing perception to the right place, not from complex control logic: adding planners, routers, or multiple collaborating
agents does not help.
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