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01.
arXiv (CS.AI) 2026-06-17

Breaking the Code: Security Assessment of AI Code Agents Through Systematic Jailbreaking Attacks

arXiv:2510.01359v2 Announce Type: replace-cross Abstract: Code-capable large language model (LLM) agents are embedded in software engineering workflows where they can read, write, and execute code, raising "jailbreak" stakes beyond text-only settings. Prior evaluations emphasize refusal or harmful-text detection, leaving open whether agents compile and run malicious programs. We present JAWS-Bench (Jailbreaks Across WorkSpaces), a benchmark spanning three escalating workspace regimes mirroring attacker capability: empty (JAWS-0), single-file (JAWS-1), and multi-file (JAWS-M). We pair this with a hierarchical, executable-aware Judge Framework that tests (i) compliance, (ii) attack success, (iii) syntactic correctness, and (iv) runtime executability, to measure deployable harm. Across seven LLM backends from five families, prompt-only attacks in JAWS-0 achieve 61% compliance; 58% are harmful, 52% parse, and 27% run end-to-end. In JAWS-1, compliance reaches ~100% for stronger models with a mean ASR (Attack Success Rate) ~71%; JAWS-M raises mean ASR to ~75%, with 32% runnable attack code. Wrapping an LLM in an agent increases ASR by 1.6$\times$, by overturning initial refusals during planning and tool use. Similar trends hold for OpenHands, SWE-Agent, and OpenAI Codex, suggesting our JAWS-Bench is agent-agnostic. Category analyses identify which attack classes are most vulnerable and deployable, motivating execution-aware defenses and refusal-preserving agent designs.

02.
arXiv (CS.LG) 2026-06-11

Self-Supervised Multisensory Pretraining for Contact-Rich Robot Reinforcement Learning

arXiv:2511.14427v4 Announce Type: replace-cross Abstract: Effective contact-rich manipulation requires robots to synergistically leverage vision, force, and proprioception. However, Reinforcement Learning agents struggle to learn in such multisensory settings, especially amidst sensory noise and dynamic changes. We propose MultiSensory Dynamic Pretraining (MSDP), a novel framework for learning expressive multisensory representations tailored for task-oriented policy learning. MSDP is based on masked autoencoding and trains a transformer-based encoder by reconstructing multisensory observations from only a subset of sensor embeddings, leading to cross-modal prediction and sensor fusion. For downstream policy learning, we introduce a novel asymmetric architecture, where a cross-attention mechanism allows the critic to extract dynamic, task-specific features from the frozen embeddings, while the actor receives a stable pooled representation to guide its actions. Our method demonstrates accelerated learning and robust performance under diverse perturbations, including sensor noise, and changes in object dynamics. Evaluations in multiple challenging, contact-rich robot manipulation tasks in simulation and the real world showcase the effectiveness of MSDP. Our approach exhibits strong robustness to perturbations and achieves high success rates on the real robot with as few as 6,000 online interactions, offering a simple yet powerful solution for complex multisensory robotic control. Website: https://msdp-pearl.github.io/

03.
arXiv (CS.AI) 2026-06-11

Are Frontier LLMs Ready for Cybersecurity? Evidence for Vertical Foundation Models from Dual-Mode Vulnerability Benchmarks

arXiv:2605.23243v2 Announce Type: replace-cross Abstract: We evaluate whether frontier LLMs are ready for cybersecurity through a dual-mode benchmark: white-box function-level vulnerability detection (VulnLLM-R, across C/Java/Python) and black-box web application security testing (five production-style applications with 118 ground-truth vulnerabilities across 20+ CWE families, which we will open-source). We test six frontier models (GPT-5.4, Codex~5.3, Claude Opus~4.6, Sonnet~4.6, Gemini~3.1~Pro and Gemini~3~Flash) and two domain-specialized models across four testing paradigms. Our findings are sobering: (1)~every frontier model produces 10-50% false positive rates in white-box detection, systematically over-predicting vulnerabilities; (2)~in black-box testing, frontier models achieve only 4-8% ground-truth coverage, improving to just 10-19% even with external security tools (Playwright MCP, Burp Suite MCP); (3)~structured penetration-testing methodology encoded in domain-specialized agents raises per-family detection above 50%, demonstrating that methodology, not scale, is the primary lever; and (4)~a domain-specialized defense model achieves the highest precision (0.904) and lowest false positive rate (9.7%) among all models, on a single GPU. We identify the absence of structured security testing traces end-to-end request/response sequences, failure-heavy data, and multi-step attack chains as the fundamental training data bottleneck, and propose self-play security testing as a data generation strategy. Our results make the case for vertical foundation models purpose-built for cybersecurity.

04.
arXiv (CS.AI) 2026-06-11

LUCID: Learning Embodiment-Agnostic Intent Models from Unstructured Human Videos for Scalable Dexterous Robot Skill Acquisition

arXiv:2606.11628v1 Announce Type: cross Abstract: The most widely-adopted robot learning pipelines today learn skills from robot demonstrations or structured human data, which are expensive to collect and tied to specific embodiments. In contrast, unstructured human videos provide a scalable alternative. They contain diverse manipulation demonstrations across objects, scenes, and strategies, but are not directly connected to robot action. We propose LUCID, a two-stage framework that learns task intent from unstructured human videos drawn from internet-scale datasets and learns robot control in massively-parallel simulation. The intent model predicts short-horizon intent (what should happen next in the scene) from the current observation in closed loop. An embodiment-specific sensorimotor policy converts this intent into robot actions. The intent interface is shared across controllers, so the same intent model can be applied to different embodiments, from our primary dexterous hand to a parallel-jaw gripper. We evaluate LUCID on five real-world manipulation tasks: stirring, wiping, and binning supervised by only internet video, with zero-shot transfer to novel scenes and object instances; and push-T and cable routing supervised by 1 hr each of self-collected smartphone video. Project page: https://lucid-robot.github.io/.

05.
arXiv (CS.AI) 2026-06-15

LEPO: Latent Reasoning Policy Optimization for Large Language Models

arXiv:2604.17892v4 Announce Type: replace-cross Abstract: Recently, latent reasoning has been introduced into large language models (LLMs) to leverage rich information within a continuous space. However, without stochastic sampling, these methods inevitably collapse to deterministic inference, failing to discover diverse reasoning paths. To bridge the gap, we inject controllable stochasticity into latent reasoning via Gumbel-Softmax, restoring LLMs' exploratory capacity and enhancing their compatibility with Reinforcement Learning (RL). Building on this, we propose \underline{L}atent R\underline{e}asoning \underline{P}olicy \underline{O}ptimization~(LEPO), a novel framework that applies RL directly to continuous latent representations. Specifically, in rollout stage, LEPO maintains stochasticity to enable diverse trajectory sampling, while in optimization stage, LEPO constructs a unified gradient estimation for both latent representations and discrete tokens. Extensive experiments show that LEPO significantly outperforms existing RL methods for discrete and latent reasoning.

06.
arXiv (quant-ph) 2026-06-16

How Many Shots Are Enough for a Quantum Circuit?

arXiv:2606.16965v1 Announce Type: new Abstract: Quantum algorithms require repeated circuit executions, known as shots, to estimate output distributions accurately. Determining the minimal number of shots needed to meet a target accuracy is crucial to reduce costs and resource usage, especially on today's noisy and expensive quantum hardware. In this paper, we address the shot optimisation problem in a black-box setting, where no assumptions are made about the structure of the quantum circuit or the noise model of the backend. We introduce IncrementalExecution, a novel online framework that dynamically determines when to stop executing shots based on the principle of point of diminishing returns: the point at which additional shots no longer significantly alter the empirical distribution of a fixed circuit. The framework supports customisable policies for shot management, enabling flexible trade-offs between execution cost and result fidelity within static execution scenarios. We assess our proposal through an extensive experimental evaluation spanning 33,750 framework configurations across 180 unique static quantum circuit-backend combinations, for a total of 7.3M independent experiments. Unlike prior work that relies on problem-specific knowledge or algorithm-dependent assumptions (e.g., variational or adaptive workflows), our approach is applicable to a large set of static circuits and immediately deployable on current quantum cloud platforms.

07.
arXiv (CS.CL) 2026-06-18

As Easy as Rocket Science: Assessing the Ability of Large Language Models to Interpret Negation in Figurative Language

Figurative language and negation are two areas that challenge current language models, however, both are widely used throughout written and spoken language. Large language models (LLMs) are also widely used in everyday contexts where they cannot necessarily be tuned for a specific dataset. It is therefore essential to understand the ability of LLMs to correctly interpret text that includes both negation and figurative language. To investigate this, we develop a set of new annotations to an existing dataset of figurative language, and test a range of language models on the dataset. We find that the combination of negation and figurativeness can present a particular challenge, and that performance overall and across different negation types is particularly dependent on the prompt style used.

08.
arXiv (CS.AI) 2026-06-15

Output Type Before Quality: A Standards-Derived XAI Admissibility Rubric for Autonomous-Driving Safety

arXiv:2606.05461v2 Announce Type: replace Abstract: Safety standards for ML-based autonomous driving specify the kind of evidence an assurance case must contain (directed cause-and-effect chains, quantified interventional effects, named root-cause variables), yet the XAI literature is organised by output type and technique family (saliency maps, feature attribution, counterfactuals, causal graphs, language traces). SHAP, the most-recommended ADS XAI method, returns a ranked feature list that no implementation effort can convert into a directed chain (Fig.1). We name this mismatch the evidence-type gap. From AMLAS, ISO 26262, ISO21448, ISO/PAS 8800 we derive 19 testable evidentiary criteria across 7 lifecycle stages with representative clause-cited derivations and score six XAI method classes structurally. Causal XAI emerges as structurally required to satisfy the derived criteria at three stages: hazard identification (+62% rubric gap), incident investigation (+50%), and data management (+50%); the verdict set is stable across thresholds T in (0%, 50%]$ and survives a worst-case single-cell flip down to T = 25%. At the remaining four stages, correlational or language-based methods are comparable or sufficient. The rubric identifies structural admissibility (necessary but not sufficient for compliance): an admissible method's specific output content may still be wrong, and validating that fidelity (the edges a fitted SCM produces, the cause a trace names) is the open assurance challenge. A single-VLA proof of concept on 1,996 real-world driving clips (79,840 rows, ten splits) is consistent with each method's observed output type matching its rubric prediction. XAI method selection for ADS safety assurance should be driven by lifecycle-stage evidence demand, not by method popularity.

09.
arXiv (CS.CL) 2026-06-18

LLM Parameters for Math Across Languages: Shared or Separate?

Large language models (LLMs) exhibit substantial cross-lingual variation in mathematical reasoning performance, but it remains unclear whether these differences reflect language-specific parameters or a shared mechanism that manifests differently by language. We present a cross-lingual mechanistic analysis of mathematical reasoning in LLMs, enabling us to localize and compare model parameters that support mathematical reasoning across languages. We find that the extracted math-associated parameters exhibit partial cross-lingual overlap, with the strongest overlap concentrated in intermediate model layers. We further observe that English consistently produces the largest set of math-relevant parameters, whereas lower-resource languages reveal smaller sets of relevant parameters. These results suggest that math-related behavior in multilingual LLMs is neither fully language-invariant nor fully language-specific, but instead exhibits partial cross-lingual parameter overlap with systematic language-dependent differences.

10.
arXiv (CS.CV) 2026-06-19

Timage: A Generative Text-in-Image Paradigm for Fine-Tuning Vision-Language Models

Multimodal Large Language Models (MLLMs) often lose track of the right image regions during fine-grained spatial reasoning, because a textual query rarely carries any explicit geometric anchor into the pixel domain. Prevailing remedies either rewire the model's weights or pad the prompt with verbose instructions, yet neither reliably pins the language to the correct visual coordinates without eroding the backbone's general competence. We introduce Timage, a paradigm that recasts multimodal understanding as an alignment problem solved at the input: the query is drawn, as a typeset overlay, onto the image itself. The placement and appearance of this overlay are produced by a Constrained Schrödinger Bridge (cSB), an entropic optimal-transport sampler that factorizes layout synthesis into two coupled stochastic stages. The first stage, Region Search, transports noise toward query-aligned image zones while obeying a hard occlusion barrier that protects salient foreground content; the second stage, Appearance Shaping, sizes the glyphs through an ``ink-budget'' regularizer so that the rendered text stays legible and visually balanced. The resulting overlay behaves as an explicit attention beacon that channels the model's focus along spatial semantics. On the VMCBench suite, Timage paired with a modest 7B backbone clearly overtakes far larger proprietary systems as well as parameter-tuned baselines. The study positions deliberate input reconstruction as a powerful, architecture-neutral lever for strengthening multimodal reasoning.

11.
arXiv (CS.LG) 2026-06-17

Noise-Driven Exploration and Transient Freezing Select Flat Minima in Stochastic Gradient Descent

arXiv:2601.10962v2 Announce Type: replace Abstract: Stochastic gradient descent (SGD) is central to deep learning, yet the dynamical origin of its preference for flatter, more generalizable solutions remains unclear. Here, by analyzing SGD learning dynamics, we identify a nonequilibrium mechanism that governs solution selection during training. Numerical experiments reveal a transient exploratory phase in which SGD trajectories repeatedly escape sharp valleys and migrate toward flatter regions of the loss landscape before becoming confined to a final basin. Using a tractable physical model, we show that SGD noise reshapes the loss landscape into an effective potential that preferentially stabilizes flat solutions. We further uncover a transient freezing mechanism: as training progresses, the flattening landscape suppresses transitions between competing valleys. Stronger SGD noise delays this freezing transition, prolonging the exploratory phase and thereby increasing the probability of convergence to flatter minima. Together, these results provide a unified physical framework connecting learning dynamics, loss-landscape geometry, and generalization, and suggest guiding principles for the design of more effective optimization algorithms.

13.
arXiv (CS.CV) 2026-06-16

Beyond Scalar Rewards by Internalizing Reasoning into Score Distributions

Reward models are central to text-to-image post-training, but visual preference is subjective and better represented as a distribution over rubric scores than as a deterministic scalar. Existing scalar, score-token, and pairwise reward models over-compress uncertainty and fine-grained score differences, while reasoning-based generative rewards provide stronger judgments but are costly to deploy and difficult to use as direct optimization signals. We propose Z-Reward, a teacher-student reward modeling framework that decouples reasoning-heavy judgment from efficient reward deployment. The teacher is a large VLM that uses reasoning to infer rubric-aligned score distributions, and is trained with Group-wise Direct Score Optimization (GDSO), which combines policy-gradient rewards from distribution expectations with direct pointwise and pairwise supervision on score distributions and score gaps. The student is trained with Reasoning-Internalized Score Distillation (RISD), which transfers the teacher's reasoning-conditioned score distribution into a compact VLM without requiring explicit reasoning chains at inference time. On our internally annotated evaluation set, the 27B GDSO teacher reaches 89.6% human preference accuracy, outperforming SFT, RewardDance, and GRPO, while the 9B RISD student reaches 88.6%, outperforming the OPD baseline and closely matching the larger teacher. We further show that Z-Reward can serve as a differentiable reward signal for text-to-image optimization, yielding a 41.3% net human-preference improvement over the SFT baseline.

14.
arXiv (CS.CV) 2026-06-18

Domain Generalizable Adaptation of 3D Vision-Language Models via Regularized Fine-Tuning

Domain adaptation remains a central challenge in 3D vision, especially for multimodal foundation models that align 3D point clouds with visual and textual data. While these models demonstrate strong general capabilities, adapting them to downstream domains with limited data often leads to overfitting and catastrophic forgetting. To address this, we introduce ReFine3D, a regularized fine-tuning framework designed for domain-generalizable tuning of 3D large multimodal models (LMMs). ReFine3D combines selective layer tuning with two targeted regularization strategies: multi-view consistency across augmented point clouds and text diversity through synonym-based prompts generated by large language models. Additionally, we incorporate point-rendered vision supervision and a test-time augmentation mechanism with confidence-based aggregation to further enhance robustness. Extensive experiments across different 3D domain generalization benchmarks show that ReFine3D improves base-to-novel class generalization by 1.36%, cross-dataset transfer by 2.43%, robustness to corruption by 1.80%, and few-shot accuracy by up to 3.11%, outperforming prior state-of-the-art methods with minimal added computational overhead.

15.
arXiv (CS.AI) 2026-06-17

KFTD: Koopman-Fourier Time-Differentiable Network for Continuous Ocean Spatiotemporal Forecasting

arXiv:2606.17070v1 Announce Type: cross Abstract: Accurate oceanic forecasting is critical for climate monitoring and disaster early warning. However, ocean spatiotemporal forecasting encounters the double challenges of modeling complex dynamical systems and ensuring computational efficiency. We present Koopman Fourier Time-Differentiable (KFTD) Network, a time continuous twostage paradigm that decouples interpolation from prediction to achieve efficient and scalable spatiotemporal modeling. We map complex nonlinear dynamics into the Koopman linear space and exploit Fourier analysis to enable continuous time interpolation at arbitrary sub-steps. A lightweight residual network consumes the high fidelity intermediate states to yield the final forecast. Unlike diffusion models, KFTD eliminates multi step noise sampling and directly evolves the system in continuous time, yielding a 4 computational speedup. We further introduce a DPP Loss that supports arbitrary PDE constraints in an endtoend manner, breaking the physical consistency bottleneck of pure data-driven approaches. Empirical results on four ocean datasets confirm that our continuous time framework reduces MSE by an average of 5.6% (up to 12.7% for SST) and improves efficiency over MCVD by 76.25%.

16.
arXiv (CS.AI) 2026-06-16

Rethinking Scaffolding in LLM Tutors: The Interactional Mismatch Between Benchmarks and Real-World Deployments

arXiv:2606.15766v1 Announce Type: new Abstract: A central pedagogical value evaluated in AI tutor benchmarks is scaffolding: guiding students through graduated steps toward a solution. Alignment and evaluation methods for embedding scaffolding behaviour into chatbots, however, rest on an implicit assumption: that students will take up the scaffolding and engage in the conversation. To examine whether this assumption holds, we introduce an evaluation pipeline around two metrics - Chatbot Scaffolding and Student Uptake - and apply them across nine datasets of 9,490 chats, spanning AI tutor benchmarks and real-world deployments of educational chatbots. Our analysis reveals that while benchmarks assume a high-scaffolding, high-student-uptake environment, students in real-world settings exhibit lower levels of uptake overall - frequently bypassing the chatbot's pedagogical framing to drive the interaction toward their own learning goals at little interpersonal cost. We argue that bypassing scaffolding is not necessarily detrimental; rather, it frequently highlights a mismatch between a chatbot's pedagogical framing and the student's learning goals. To meaningfully evaluate the effectiveness of a chatbot's assistance, future benchmarks must move beyond the assumption that students will simply take up the scaffolding, and instead evaluate how these chatbots navigate diverse learning contexts and student-driven interaction patterns.

17.
arXiv (quant-ph) 2026-06-19

Purity and bound energy in ancilla-assisted work extraction

arXiv:2606.19945v1 Announce Type: new Abstract: We investigate ancilla-assisted work extraction in quantum batteries from the perspective of bound energy and purity. We show that the bound energy of the reduced system provides a tight upper bound to the daemonic gain and that this bound is saturated for globally pure system–ancilla states. Motivated by this relation, we introduce a purity-based gain that qualitatively predicts the daemonic gain without requiring explicit optimization over measurements. We further introduce a protocol to analyze the role of dissipation and intrinsic interactions on daemonic gain. Under a collective environment, dissipation can dynamically generate and stabilize finite daemonic gain through environment-induced correlations. In interacting systems, level crossings and spectral restructuring strongly modify the attainable gain through their influence on the accessible bound energy. Our results demonstrate that daemonic gain is governed not only by correlations, but also by the spectral structure of the underlying Hamiltonian and information loss captured by bound energy and purity.

18.
arXiv (CS.LG) 2026-06-17

Evaluating Uplift Modeling under Structural Biases: Insights into Metric Stability and Model Robustness

arXiv:2603.20775v2 Announce Type: replace Abstract: In personalized marketing, uplift models estimate the incremental effect of an intervention by modeling how customer behavior would change under alternative treatments using counterfactual analysis. However, real-world marketing data often exhibit various biases, such as selection bias, spillover effects, measurement error, and unobserved confounding. These biases can adversely affect both the accuracy of uplift estimation and the validity of evaluation metrics. Despite the importance of bias-aware assessment, there remains a lack of systematic studies evaluating how different models and metrics perform under such biased conditions. To bridge this gap, we design a systematic benchmarking framework. Unlike standard predictive tasks, real-world uplift datasets inherently lack counterfactual ground truth. This limitation renders the direct validation of evaluation metrics infeasible and prevents the precise quantification of biases. Therefore, a semi-synthetic approach serves as a critical enabler for systematic benchmarking. This approach effectively bridges the gap by retaining real-world feature dependencies while providing the ground truth needed to isolate structural biases. Our investigations reveal that (i) uplift targeting and prediction can manifest as distinct objectives, where proficiency in one does not ensure efficacy in the other; (ii) while many models exhibit inconsistent performance under diverse biases, TARNet shows notable robustness, providing insights for subsequent model design; (iii) the stability of evaluation metrics is linked to their mathematical alignment with the ATE, suggesting that ATE-approximating metrics yield more consistent model rankings under structural data imperfections. These findings suggest the need for more robust uplift models and evaluation metrics under real-world data imperfections.

19.
arXiv (quant-ph) 2026-06-16

Twisted (co)homology of non-orientable Weyl semimetals

arXiv:2511.22303v3 Announce Type: replace-cross Abstract: The quasi-particle excitations in Weyl semimetals, known as Weyl fermions, are usually forced to emerge in charge-conjugate pairs by the Nielsen–Ninomiya theorem. When the Brillouin zone is non-orientable, this constraint is replaced by a $\mathbb{Z}_2$ charge cancellation, as a result of the chirality becoming ill-defined on such manifolds; this results in configurations with seemingly non-zero total chirality. Here, we set out to explain this behaviour from a purely topological perspective, and provide a classification of non-orientable Weyl semimetal topology in terms of exact sequences of twisted (co)homology groups. This leads to several discoveries of direct physical importance: in particular, we recover the $\mathbb{Z}_2$ charge cancellation in a coordinate-independent way, allowing meaningful limits to be set on its physical interpretation. A detailed discussion is provided on a specific Klein bottle-like topology induced by a momentum-space glide symmetry, including a full review of the insulating and semimetallic invariants of the system and a classification of the surface states on the non-orientable boundary. Beyond this, we provide a complete survey of all possible non-orientable Brillouin zones and their associated invariants, and extend our formalism into the realm of non-Hermitian topological physics and inversion-symmetric Weyl semimetals. Our work exemplifies the vast potential of fundamental mathematical descriptions to not only aid the corresponding physical intuition, but also predict novel and hitherto overlooked phenomena of great relevance throughout the physics research forefront.

20.
arXiv (CS.CL) 2026-06-17

Analyzing and Encoding the Al-Mawrid Arabic-English Dictionary with the ISO Language Markup Framework and TEI Lex-0

This paper presents a robust methodology for the systematic digitization and encoding of the Al-Mawrid Arabic-English dictionary, transforming it from a legacy print resource into a standardized computational lexicon. Addressing a significant gap in Arabic lexical infrastructure, the study adopts a dual-standard framing that aligns the ISO Lexical Markup Framework (LMF) with the Text Encoding Initiative TEI Lex-0 guidelines. By applying an editorial view to the dictionary's macro- and microstructure, the research resolves the structural ambiguities and punctuation inconsistencies typical of 20th-century bilingual dictionaries. The methodology is grounded in an empirical analysis of the dictionary's lexical knowledge density. Drawing on a representative sample (the letter Ayn, comprising 4.6% of the total volume), the study provides scientific weight to the encoding process, demonstrating a structural parsing accuracy of 91%. Quantitative evaluation of the information extraction rules reveals high performance, with 85% precision and 98% recall for synonyms, and 88% precision for other morpho-semantic features. Beyond technical description, the paper provides a critical comparison with existing Arabic lexical resources and discusses the limitations of TEI Lex-0 when modelling specific Arabic phenomena, such as implicit "open set" semantic relations and scattered morphological cues. Furthermore, the study explores the potential for Linguistic Linked Open Data (LLOD) integration by establishing a scalable prefix-based referencing system that facilitates the resource's inclusion in the semantic web. The result is an interoperable, machine-tractable resource that provides a reproducible workflow for the retro-digitization of complex legacy bilingual lexicons within the Arabic NLP and Digital Humanities communities.

21.
bioRxiv (Bioinfo) 2026-06-11

Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets

The rise of antibiotic resistance necessitates the discovery of antibacterial compounds with novel mechanisms of action (MoAs). Recent machine learning approaches have shown promise in antibacterial compound discovery, but often identify derivatives of known antibiotic classes rather than mechanistically novel compounds. Previous approaches applied Tanimoto similarity filters at the end of screening pipelines, but this method has substantial drawbacks: Tanimoto similarity can be misleading in chemical space, and post-hoc filtering does not influence what activity models learn to prioritize. Here, we present a machine learning pipeline that addresses chemical novelty upfront by employing an XGBoost-based MoA classifier to explicitly prioritize compounds predicted to have mechanisms distinct from known antibiotic classes, combined with graph neural networks for antibacterial activity and toxicity prediction. Applied to the Zinc20 database, our approach successfully identified non-toxic antibacterial compounds structurally distinct from known antibiotics. Notably, the majority of these hits exhibited membrane-targeting activity with selectivity for bacterial cells over mammalian cells, suggesting potential for next-generation membrane-active antibiotics. However, we did not identify compounds with novel protein targets. Systematic analysis revealed that this limitation stems from mechanistic bias in training data rather than model architecture. Specifically, our activity model learned to preferentially score compounds similar to specific groups in the training data, thus overrepresenting certain MoA classes including membrane-active compounds. Even substantial model architecture and training data enhancements did not overcome this constraint. Our findings demonstrate that the primary bottleneck for discovering mechanistically novel antibiotics is the scarcity of diverse, mechanistically-annotated training data. This work provides both a methodological framework for mechanism-aware screening and critical insights into data requirements for genuinely novel antibiotic discovery.

22.
arXiv (CS.AI) 2026-06-16

Heteroskedastic Signals in Budgeted LLM Verification: Structural Heterogeneity Limits Optimization Gains

作者:

arXiv:2606.15841v1 Announce Type: new Abstract: Large language model (LLM) systems increasingly use uncertainty signals to allocate limited computation across verification, test-time scaling, tool execution, and other selective-compute decisions. Such policies rely on a global signal comparability assumption: equal scores should carry comparable decision value across inputs. Using budgeted verification as a controlled diagnostic setting, we identify a failure mode of this assumption: uncertainty quality is heteroskedastic across cost strata, with some regions exhibiting near-random discriminability despite concentrating many errors. Under an explicit local model, we characterize the resulting distortion of global allocation and show that its upper bound scales with cross-stratum signal-quality dispersion. We separate weak signals, optimization instability, and structural heterogeneity through a controlled intervention hierarchy: Threshold, MP-Adapt, MP-Strat, and a deliberately simple cost-stratified thresholding intervention (CST). Across MBPP and MATH using Qwen3-8B, LLaMA3-8B, and GPT-4o-mini, global online adaptation yields inconsistent gains over static thresholding; MP-Strat partially recovers performance, while CST improves hit rate by up to 17 percentage points in strongly heterogeneous settings without gradient updates. These results identify structural heterogeneity, rather than optimizer weakness alone, as the primary bottleneck in the observed settings. More broadly, misaligned feedback structure cannot always be repaired by stronger optimization.

23.
arXiv (CS.CL) 2026-06-15

Abstracting Cross-Domain Action Sequences into Interpretable Workflows

Sequential or time-stamped interaction logs provide objective records of digital application usage, yet their granularity and noise often obscure meaningful insights into people's work. Such insights are essential for improving digital products in ways grounded in real-world user interactions. Prior research has applied deep learning models to cluster user actions into high-level activities, but these approaches are highly sensitive to noise and struggle to generalize across applications. To address this limitation, we introduce WorkflowView, a framework that uses large language models (LLMs) to abstract low-level action sequences into high-level activities. We establish the effectiveness and generality of our approach across three distinct, challenging sequential tasks and diverse domains: (a) zero-shot task description reconstruction from browser logs (achieving high semantic similarity, $\mu_{sim} = 0.91$), (b) few-shot student dropout prediction using MOOC interaction logs (reaching weighted $F_1 = 0.90$ with only five few-shot examples), and (c) anonymized, privacy-preserving analysis of AI tool integration within document workflows in Microsoft Word. Our work demonstrates that LLM-based abstraction is a robust and efficient path forward for transforming low-level behavioral data into high-level, interpretable, and actionable insights. We also discuss practical considerations for deploying LLM-based inferences within logging infrastructures, including computational efficiency and user privacy.

24.
arXiv (CS.LG) 2026-06-16

Best Arm Identification with Minimal Regret

arXiv:2409.18909v2 Announce Type: replace Abstract: Motivated by real-world applications that necessitate responsible experimentation, we introduce the problem of best arm identification (BAI) with minimal regret. This variant of the multi-armed bandit problem elegantly amalgamates two of its most ubiquitous objectives: regret minimization and BAI. More precisely, the agent's goal is to identify the best arm with a prescribed confidence level $\delta$, while minimizing the cumulative regret up to the stopping time. Focusing on single-parameter exponential families of distributions, we leverage information-theoretic techniques to establish an instance-dependent lower bound on the expected cumulative regret. Moreover, we present an impossibility result that underscores the tension between cumulative regret and sample complexity in fixed-confidence BAI. Complementarily, we design and analyze the Double KL-UCB algorithm, which achieves asymptotic optimality as the confidence level tends to zero. Notably, this algorithm employs two distinct confidence bounds to guide arm selection in a randomized manner. Our findings elucidate a fresh perspective on the inherent connections between regret minimization and BAI.

25.
Nature (Science) 2026-06-09

Don’t compete, collaborate: why collective funding applications are the future

Scientists with disparate expertise writing grants together can identify knowledge gaps and drive progress — but systems must change to incentivize them. Scientists with disparate expertise writing grants together can identify knowledge gaps and drive progress — but systems must change to incentivize them.