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01.
arXiv (quant-ph) 2026-06-19

Unveiling coherent dynamics in non-Markovian open quantum systems: exact expression and recursive perturbation expansion

作者:
Alessandra Colla↗Heinz-Peter Breuer↗Giulio Gasbarri↗

arXiv:2506.04097v2 Announce Type: replace Abstract: We introduce a systematic framework to derive the effective Hamiltonian governing the coherent dynamics of non-Markovian open quantum systems. By applying the minimal dissipation principle, we uniquely isolate the coherent contribution to the time-local generator of the reduced dynamics. We derive a general expression for the effective Hamiltonian and develop a recursive perturbative expansion that expresses it in terms of system-bath interaction terms and bath correlation functions. This expansion provides a systematic tool for analyzing energy renormalization effects across different coupling regimes. Applying our framework to paradigmatic spin systems, we reveal how environmental correlations influence energy shifts and eigenbasis rotations, offering new insights into strong-coupling effects and non-Markovian quantum thermodynamics.

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02.
arXiv (CS.AI) 2026-06-12

Deterministic Integrity Gates for LLM-Assisted Clinical Manuscript Preparation: An Auditable Biomedical Informatics Architecture

作者:
Yoojin Nam↗Jinhoon Jeong↗Namkug Kim↗

arXiv:2606.09500v3 Announce Type: replace Abstract: As autonomous research agents and AI co-scientist systems push large language models (LLMs) from drafting toward end-to-end manuscript production, the bottleneck shifts from generation to verification. Fluent LLM output can hide fabricated citations, numbers that drift from source tables, and unmet reporting-guideline items; existing tools generate without verifying, and self-critique inherits the blind spots that produce confident fabrication. We describe an architecture pairing generation with verification, resting on three principles: decompose the workflow into self-contained skills, gate every stage transition with halt-on-failure, and resolve each integrity question with the cheapest sufficient mechanism, a deterministic, re-executable check where one suffices and a prose-level probe only where interpretation is unavoidable. This determinism-where-possible split, organized as an integrity-gate taxonomy, is the core contribution. It is realized as MedSci Skills, an open-source toolkit of 43 skills with a 21-detector deterministic tier, evaluated on three public-dataset pipelines (STARD, PRISMA, STROBE) and a seeded-defect ablation. Across the three pipelines every content-hash manifest verified clean and the gates surfaced real defects; on 27 identical injected defects the deterministic gates detected all 27 with no false positives on the matched clean fixtures, whereas a single-prompt LLM reviewer detected 11, its misses in code, bibliography, and style defects the prose hides. Determinism-where-possible verification yields an auditable, re-executable trail that exposes the evidence a human needs to check an LLM-assisted manuscript: feasibility and reproducibility evidence, not a claim of human-competitive quality, which a separate blinded study addresses. MedSci Skills is MIT-licensed and archived (v3.8.0).

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

When Does Language Matter? Multilingual Instructions Reveal Step-wise Language Sensitivity in Vision-Language-Action Models

作者:
Xuan Dong↗Zhe Han↗Tianhao Niu↗Qingfu Zhu↗Wanxiang Che↗

Vision-Language-Action (VLA) models have shown strong performance in language-conditioned robotic manipulation, yet their robustness to linguistic variation remains poorly understood. In this work, we present the first systematic multilingual evaluation of VLA models by translating the LIBERO benchmark into ten languages, revealing severe performance degradation under non-English instructions, with success rates dropping by 30-50%. Through fine-grained analysis of task executions, we find that language influence is highly non-uniform across steps: certain steps exhibit strong language dependence and dominate overall task failure, while others are largely language-agnostic. Based on this insight, we propose a step-wise inference-time intervention that aligns representations according to step language sensitivity, substantially improving performance under linguistic variation. Our results indicate that language robustness in VLA models is fundamentally a step-wise control problem, highlighting the importance of temporally structured analysis for reliable embodied agents.

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04.
arXiv (quant-ph) 2026-06-15

Quantum sensing through bosonic-fermionic Bell-state transitions in two-photon interference

作者:
Chahat Kaushik↗Vimlesh Kumar↗G. K. Samanta↗

arXiv:2606.14408v1 Announce Type: new Abstract: Hong-Ou-Mandel (HOM) interference has become a central resource for quantum sensing and metrology owing to its sensitivity to temporal delay and photon indistinguishability. However, existing HOM-based sensing schemes generally rely on inserting a sample into one arm of the interferometer, making the measurement vulnerable to optical loss, alignment instability, and bandwidth-dependent distortion of the interference profile. Here, we demonstrate a symmetry-controlled quantum sensing scheme based on continuous transitions between symmetric (bosonic-like) and antisymmetric (fermionic-like) Bell states in two-photon interference. By imprinting a geometric phase onto the classical pump beam and transferring it to polarization-entangled photons generated via spontaneous parametric down-conversion, we coherently tune the exchange symmetry of the entangled state without altering the temporal or spectral indistinguishability of the photons. The HOM response evolves continuously from bunching to antibunching with a sine square phase dependence, producing a coincidence modulation of approximately 10 * 10^4 counts s^-1 counts/s. In contrast to conventional HOM sensing, the phase-modulation linewidth remains fixed at pi/2, independent of photon bandwidth. Using a birefringent crystal placed directly in the pump beam, we measure thermo-dispersive birefringence with a resolution of the order of 10^{-6} over a broad temperature range. Our results establish exchange symmetry as a controllable resource for robust quantum sensing and symmetry-engineered photonic quantum information processing.

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05.
arXiv (CS.CL) 2026-06-16

Simplifying the Modeling of Arbitrary Conditionals in Natural Language

作者:
Yinhan Lu↗Eric Elmoznino↗L\'eo Gagnon↗Sarthak Mittal↗Tejas Kasetty↗Guillaume Lajoie↗

Causal Transformers model sequences through an autoregressive factorization of the joint distribution, which enables efficient left-to-right decoding and conditional likelihood computation. However, they cannot tractably sample from or evaluate arbitrary conditionals – e.g., a block of text conditioned on past and future tokens. Recent work aims to solve this problem through novel architectures, but they often lead to sub-optimal modeling of such conditionals and degraded generations. We propose Arbitrary Conditionals GPT (AC-GPT) which introduces a simple modification to standard causal Transformers to enable evaluating and sampling from arbitrary conditionals – including past, future, and mixed contexts – within a single forward pass. Unlike prior approaches, our method preserves the standard left-to-right ordering and next-token prediction objective essential for both strong performance and efficient training on natural language. Crucially, this compatibility allows existing LLMs to be fine-tuned for arbitrary conditioning. Our empirical results indicate that our method outperforms baselines on modeling arbitrary conditionals, without degrading standard left-to-right performance.

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

Wasserstein Convergence of ODE-Based Samplers in Decentralized Diffusion Model via Velocity Field Decomposition

作者:
Chencheng Tang↗Xuanyu Xue↗Fangyikang Wang↗Chao Zhang↗Hubery Yin↗

arXiv:2606.15835v1 Announce Type: cross Abstract: Diffusion models have achieved impressive empirical success in generative tasks, and their convergence theory is now relatively well understood. Motivated by privacy and scalability, recent decentralized diffusion architectures replace a single global velocity field with multiple local experts and a routing mechanism, yielding a sampling dynamics with stochastic expert switching that falls outside standard diffusion convergence analyses. In this work, We study a decentralized diffusion framework with stochastic velocity fields and ODE-based sampling. We establish a convergence guarantee in Wasserstein-2 distance, showing that the distribution of the $N$-step discretization converges to the analytical solution at rate $\mathcal{O}(N^{-1/2}+\varepsilon)$ in $W_2$, where $\varepsilon$ captures the neural approximation errors. To our knowledge, this is the first $W_2$ convergence result for decentralized diffusion models with an ODE-based sampling scheme.

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07.
arXiv (CS.AI) 2026-06-16

A Definition of Good Explanations and the Challenges Explaining LLM Outputs

作者:
Louis Mahon↗Elliot Ford↗Callum Hackett↗

arXiv:2606.14838v1 Announce Type: new Abstract: How to define a good explanation is a long-standing philosophical debate which has found recent renewed interest in the context of AI outputs. Explainability is crucial for AI adoption in many contexts, but in order to produce good explanations of AI systems, we must first have an understanding of what good explanations are. In this paper we propose a definition inspired by the notion of counterfactual explanations, however we argue that one must also take into account the interlocutor's prior beliefs in each fact that could be offered in an explanation. We explore the ramifications of this definition for AI explainability and, in particular, why LLM outputs are difficult to produce good explanations for.

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08.
arXiv (CS.AI) 2026-06-16

Critically Engaged Pragmatism: Scientific Norm and Social, Pragmatist Epistemology for AI Science Evaluation Tools

作者:
Carole J. Lee↗

arXiv:2601.09753v2 Announce Type: replace-cross Abstract: AI science evaluation tools aim to assess research credibility. As with traditional metrics such as impact factors, their edicts can be decontextualised and repurposed in problematic ways. To address this, I propose Critically-Engaged Pragmatism as a scientific norm enjoining scientific communities to scrutinise the purposes and purpose-specific reliability of AI science evaluation tools. To foster Critically Engaged Pragmatism, creators of AI science evaluation tools should transparently and fully report design, training, and benchmarking details to facilitate assessments of purpose-specific reliability, liability to different types of error, and bias. What count as best practices for the transparent reporting of AI science evaluation tools should be updated as new forms of error, bias, and gamesmanship are discovered. Under this framework, AI science evaluation tools are not objective arbiters of scientific credibility. Rather, they are the object of critical discursive practices that ultimately ground the credibility of scientific communities.

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09.
arXiv (CS.LG) 2026-06-15

Decompose Sparsely Where You Should, Absorb Densely Where You Should No

作者:
Ruixuan Deng↗Zehao Jin↗Zekun Wang↗Zihan Dong↗

arXiv:2606.14040v1 Announce Type: new Abstract: Sparse autoencoders (SAEs) are typically trained to reconstruct the entire residual stream through a sparse dictionary, implicitly assuming that all activation content is amenable to sparse, monosemantic decomposition. We question this assumption and hypothesize that activations contain a low-rank, dense component that is computationally important to the model yet inherently unsuitable for sparse representation, which serves as a major source of the persistent dense latents widely observed in trained SAEs. To test this, we add a small rank-$r$ linear bottleneck in parallel with standard SAEs (BatchTopK and Matryoshka), allowing dense structure to be absorbed before sparse reconstruction. On Gemma-2-2B layer 12, a rank-24 bottleneck reduces dense latent count by up to 84\% while improving sparse probing and targeted probe perturbation on both architectures at matched sparsity. The absorbed component is (i) structurally identifiable as the top principal components and outlier dimensions; (ii) causally necessary, with removing it raising next-token cross-entropy by 7.5$\times$, far exceeding the 2.8$\times$ from removing the geometrically near-identical top-24 PCA directions; and (iii) redundantly encoded by sparse dictionaries, with ablating 787 maximally aligned sparse features raising cross-entropy by only 2.9$\times$ and ablating 2,048 topic-aligned features leaving MMLU topic classification virtually unchanged, whereas removing the scaffold drops it from 98.7\% to chance. Together, our findings identify a compact, semantically informative and causally important component of residual stream activations (which we term a computational scaffold) that standard sparse dictionaries represent inefficiently, suggesting that the scope of sparsity-based interpretability methods warrants careful re-examination.

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10.
arXiv (CS.AI) 2026-06-16

RL-Index: Reinforcement Learning for Retrieval Index Reasoning

作者:
Yongjia Lei↗Nedim Lipka↗Zhisheng Qi↗Utkarsh Sahu↗Koustava Goswami↗Franck Dernoncourt↗Ryan A. Rossi↗Yu Wang↗

arXiv:2606.16316v1 Announce Type: cross Abstract: Retrieving external knowledge is essential for solving real-world tasks, yet it remains challenging when the relationship between a query and its relevant knowledge involves implicit and complex reasoning beyond surface-level semantic or lexical matching (e.g., mathematical problems relying on the same theorem or coding requiring deep reasoning). Existing approaches primarily rely on query-side reasoning (e.g., query rewriting), which introduces significant online latency and underutilizes the opportunity to perform reasoning over the knowledge corpus itself (i.e., index-side reasoning). In this paper, we propose RL-Index, an agentic indexing framework that formulates retrieval index reasoning as a reinforcement learning problem. Instead of performing reasoning at query time, RL-Index shifts reasoning to the indexing stage by augmenting documents with LLM-generated rationales that explicitly encode the latent query-knowledge relationship. To optimize the quality of these rationales, we employ Group Relative Policy Optimization (GRPO) and use retrieval similarity as a verifiable reward signal, enabling direct optimization of indexing decisions for retrieval effectiveness. Extensive experiments on the BRIGHT benchmark demonstrate that RL-Index consistently improves both retrieval and downstream question-answering performance, while significantly reducing online inference latency. Moreover, the learned rationale augmentation generalizes across diverse retrievers and generators, highlighting its robustness as a plug-and-play indexing strategy across different retrieval systems.

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11.
arXiv (CS.AI) 2026-06-12

From Digital to Physical: Digital Agents as Autonomous Coaches for Physical Intelligence

作者:
Zixing Lei↗Genjia Liu↗Yuanshuo Zhang↗Qipeng Liu↗Yuzhu Cai↗Sixiang Chen↗Jixian Wu↗Yunhong Wang↗Weixin Li↗Chuan Wen↗Bo Zhao↗Shanghang Zhang↗…

arXiv:2601.21570v2 Announce Type: replace Abstract: The field of Embodied AI is witnessing a rapid evolution toward general-purpose robotic systems, fueled by high-fidelity simulation and large-scale data collection. However, this scaling capability remains severely bottlenecked by a reliance on labor-intensive manual oversight from intricate reward shaping to hyperparameter tuning across heterogeneous backends. Inspired by LLMs' success in software automation and science discovery, we introduce \textsc{EmboCoach-Bench}, a benchmark evaluating the capacity of LLM agents to autonomously engineer embodied policies. Spanning 32 expert-curated RL and IL tasks, our framework posits executable code as the universal interface. We move beyond static generation to assess a dynamic closed-loop workflow, where agents leverage environment feedback to iteratively draft, debug, and optimize solutions, spanning improvements from physics-informed reward design to policy architectures such as diffusion policies. Extensive evaluations yield three critical insights: (1) autonomous agents can qualitatively surpass human-engineered baselines by 26.5\% in average success rate; (2) agentic workflow with environment feedback effectively strengthens policy development and substantially narrows the performance gap between open-source and proprietary models; and (3) agents exhibit self-correction capabilities for pathological engineering cases, successfully resurrecting task performance from near-total failures through iterative simulation-in-the-loop debugging. Ultimately, this work establishes a foundation for self-evolving embodied intelligence, accelerating the paradigm shift from labor-intensive manual tuning to scalable, autonomous engineering in embodied AI field.

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12.
arXiv (CS.LG) 2026-06-11

Attention by Synchronization in Coupled Oscillator Networks

作者:
Fabio Pasqualetti↗Taosha Guo↗

arXiv:2606.12059v1 Announce Type: new Abstract: We address transformer attention on energy-constrained physical substrates. Softmax attention requires exponentiation and global reduction, operations with high energy cost on von Neumann hardware and no natural physical analog. We show that Kuramoto synchronization dynamics (which arise in electrical, mechanical, superconducting, and charge-density-wave oscillator arrays, among other physical systems) implement a well-defined attention operation without either. The resulting mechanism, fixed-query oscillator attention, replaces softmax's arithmetic with the equilibration of a gradient flow on the sphere: queries are learned anchors fixed on the sphere, and free oscillators evolve under Kuramoto-Lohe dynamics until they settle at positions encoding attention weights via cosine similarity. Because the computation is equilibration, it requires no exponentiation; the only global operation is an affine normalization at readout. The fixed point is provably unique and globally attractive from almost every initial condition, a guarantee that holds across every physical realization. Empirically, at the minimal hardware configuration (oscillator dimension $d_{\mathrm{osc}}$ = 2), oscillator attention outperforms softmax on keyword spotting (+1.00 pp) and on subject-verb agreement (+5.27 pp on hard sentences, with zero training failures versus one in five for softmax). On causal language modeling, where softmax retains an advantage, oscillator attention closes the gap as $d_{\mathrm{osc}}$ grows: from +11.09 PPL at $d_{\mathrm{osc}}$ = 2 to +2.98 PPL at $d_{\mathrm{osc}}$ = 32 on WikiText-2, and from +2.39 PPL at $d_{\mathrm{osc}}$ = 2 to +0.57 PPL at $d_{\mathrm{osc}}$ = 32 on TinyStories. The main objective of this work is not to replace softmax in software but to provide a mathematically grounded blueprint for accurate attention on physical substrates.

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13.
arXiv (CS.AI) 2026-06-15

Closing the Reflection Gap: A Free Calibration Bonus for Agentic RL

作者:
Yinglun Zhu↗

arXiv:2606.14211v1 Announce Type: new Abstract: LLMs are increasingly deployed as agents that interact with external environments and observe feedback such as execution results, error messages, and tool outputs. A well-functioning agent should be able to leverage this feedback to accurately assess its own performance. Yet we find a persistent reflection gap: LLM agents tend to mis-assess their own outputs after observing concrete environment feedback – even for questions they correctly answered – and standard RL barely helps due to a credit-assignment mismatch. To close this gap, we propose RefGRPO, a simple yet effective fix that augments standard RL algorithms with two key ingredients: a free calibration bonus computed by contrasting the agent's own reflection with the actual outcome (requiring no additional reward model, LLM judge, or external annotation), and a dynamic schedule on its coefficient. Compared to standard RL baselines, our method simultaneously improves reflection calibration (e.g., reduces underconfidence rate $44.4\% \to 7.7\%$) and task accuracy (e.g., $75.1\% \to 76.5\%$) on text-to-SQL across five benchmarks. The resulting calibrated reflection turns the agent into its own verifier grounded in environment feedback, which further enables (i) better self-improvement that uses reflections as pseudo-rewards without outcome supervision, and (ii) more effective test-time selective prediction by committing only to rollouts flagged as correct.

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14.
arXiv (CS.CV) 2026-06-11

Adv-TGD: Adversarial Text-Guided Diffusion for Face Recognition Impersonation Attacks

作者:
Omid Ahmadieh↗Nima Karimian↗

The widespread adoption of face recognition (FR) technologies raises serious privacy concerns, as facial data can be exploited without consent. To address this challenge, we propose Adv-TGD, a generative adversarial attack framework that synthesizes photorealistic faces capable of impersonating target identities and deceiving face recognition systems. Built upon Stable Diffusion, Adv-TGD performs per-sample LoRA fine-tuning conditioned on concise textual prompts to generate natural yet adversarially manipulated identities. Unlike conventional identity-attack approaches, our method optimizes lightweight cross-attention adapters for each source-target pair within a single-step denoising process. Latent blending is constrained by a face-local heatmap mask to ensure spatially precise identity manipulation while preserving non-sensitive regions. We introduce a composite objective that integrates masked epsilon-MSE reconstruction, thresholded identity divergence in FR embedding space, directional feature alignment, and source-similarity suppression to balance adversarial attack and visual realism. Optionally, LLaVA-generated attribute prompts enhance fine-grained semantic details without reintroducing identity cues. Under the black-box evaluation protocol, Adv-TGD attains an average attack success rate (ASR) of 85.90% across IR152, IRSE50, MobileFace, and FaceNet, surpassing the semantic SOTA baseline Adv-CPG by +6.25 points, diffusion-based makeup method DiffAIM by +3 points, and noise-based P3-Mask by +16 points. Despite its strong attack efficacy, Adv-TGD preserves high visual fidelity (PSNR = 27.15 dB, SSIM = 0.981). Furthermore, we demonstrate the flexibility of our framework by successfully extending it to in-the-wild datasets (LADN), general object classification (ImageNet), and transformer-based diffusion models (FLUX.1).

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15.
arXiv (CS.CV) 2026-06-16

FrameOracle: Learning What to See and How Much to See in Videos

作者:
Chaoyu Li↗Tianzhi Li↗Fei Tao↗Zhenyu Zhao↗Ziqian Wu↗Maozheng Zhao↗Juntong Song↗Cheng Niu↗Pooyan Fazli↗

Vision-language models (VLMs) advance video understanding but operate under tight computational budgets, making performance dependent on selecting a small, high-quality subset of frames. Existing frame sampling strategies, such as uniform or fixed-budget selection, fail to adapt to variations in content density or task complexity. To address this, we present FrameOracle, a lightweight, plug-and-play module that predicts both (1) which frames are most relevant to a given query and (2) how many frames are needed. FrameOracle is trained via a curriculum that progresses from weak proxy signals, such as cross-modal similarity, to stronger supervision with FrameOracle-41K, the first large-scale VideoQA dataset with validated keyframe annotations specifying minimal sufficient frames per question. Extensive experiments across five VLMs and six benchmarks show that FrameOracle reduces 16-frame inputs to an average of 10.4 frames without accuracy loss. When starting from 64-frame candidates, it reduces inputs to 13.9 frames on average while improving accuracy by 1.5%, achieving state-of-the-art efficiency-accuracy trade-offs for scalable video understanding.

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16.
arXiv (CS.LG) 2026-06-19

BLISS: A Lightweight Bilevel Influence Scoring Method for Data Selection in Language Model Pretraining

作者:
Jie Hao↗Rui Yu↗Wei Zhang↗Huixia Wang↗Jie Xu↗Mingrui Liu↗

arXiv:2510.06048v5 Announce Type: replace Abstract: Effective data selection is essential for pretraining large language models (LLMs), enhancing efficiency and improving generalization to downstream tasks. However, existing approaches often require leveraging external pretrained models, making it difficult to disentangle the effects of data selection from those of the external pretrained models. In addition, they often overlook the long-term impact of selected data if the model is trained to convergence, primarily due to the prohibitive cost of full-scale LLM pretraining. In this paper, we introduce BLISS (BileveL Influence Scoring method for data Selection): a lightweight data selection method that operates entirely from scratch, without relying on any external pretrained oracle models, while explicitly accounting for the long-term impact of selected data. BLISS leverages a small proxy model as a surrogate for the LLM and employs a score model to estimate the long-term influence of training samples if the proxy model is trained to convergence. We formulate data selection as a bilevel optimization problem, where the upper-level objective optimizes the score model to assign importance weights to training samples, ensuring that minimizing the lower-level objective (i.e., training the proxy model over the weighted training loss until convergence) leads to best validation performance. Once optimized, the trained score model predicts influence scores for the dataset, enabling efficient selection of high-quality samples for LLM pretraining. We validate BLISS by pretraining 410M/1B/2.8B Pythia and LLaMA-0.5B models on selected subsets of the C4 dataset. Notably, under the 1B model setting, BLISS achieves $1.7\times$ speedup in reaching the same performance as the state-of-the-art method, demonstrating superior performance across multiple downstream tasks.

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

ARVO: Atlas of Reproducible Vulnerabilities for Open-Source Software

作者:
Xiang Mei↗Jordi Del Castillo↗Pulkit Singh Singaria↗Haoran Xi↗Abdelouahab Benchikh↗Tiffany Bao↗Ruoyu Wang↗Yan Shoshitaishvili↗Adam Doup\'e↗Hammond Pearce↗Brendan Dolan-Gavitt↗

arXiv:2606.17283v1 Announce Type: cross Abstract: Achieving reproducibility, quantity, and diversity in vulnerability datasets has long been viewed as an inherent three-way trade-off, where improving one dimension often comes at the cost of the others. In practice, reproducibility has been the dimension most often neglected. This has limited what can be automatically extracted from historical bug datasets, and has reduced their utility for downstream security research. In this work, we propose a method to produce a new security dataset which ensures reproducibility for diverse vulnerabilities at scale by identifying the key obstacles to large-scale bug reproduction and addressing them with general solutions. Using this method, we introduce full reproducibility to the largest open source software vulnerability dataset (OSS-Fuzz) and construct the ARVO dataset (an Atlas of Reproducible Vulnerabilities in Open-source software). ARVO is a large-scale dataset consisting of over 6,100 real-world vulnerabilities across 311 projects. Focusing on reproducibility, ARVO differs from existing datasets by providing each vulnerability in a form that can be consistently rebuilt, triggered, and analyzed across versions. Reproducibility also enables automatic identification of the corresponding patch for each vulnerability and supports direct interaction with vulnerabilities after code changes, capabilities that existing large-scale datasets do not provide. In our evaluation, ARVO successfully reproduces 81% of vulnerabilities and achieves 89.4% accuracy on the located patches. We also discuss ARVO's influence on both upstream practices and downstream security research.

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18.
bioRxiv (Bioinfo) 2026-06-17

DesignMaster: A Multi-Conditional Diffusion Framework for Rational PROTAC Design

作者:
Shi↗Liu↗Pan↗Hao↗Isbel↗Roy↗M. J↗Ng↗A. P↗Shang↗Li↗

Motivation: Proteolysis-targeting chimeras (PROTACs) enable targeted protein degradation through ternary complex formation with E3 ubiquitin ligase. However, the rational design of PROTACs remains highly challenging due to limited structure-activity relationship data and the vast conformational diversity of linkers. Existing computational approaches can be broadly divided into structure-based ternary modelling methods and fragment-based linker generation models. Although these approaches have advanced PROTAC design, they typically neglect key physicochemical constraints and linker-length control during the generation process, causing the generated PROTACs to lack balanced structural properties required for effective ternary complex formation with drug-like characteristics. Results: To address these limitations, we propose DesignMaster, a diffusion-based generative framework that explicitly incorporates linker length and physicochemical properties as controllable conditioning signals. DesignMaster employs an E(3)-equivariant graph Transformer with a gated multi-condition fusion module to inject linker length and physicochemical constraints throughout the diffusion process, enabling fine-grained and constraint-aware molecular generation. Experiments on PROTAC-DB 2.0 and 3.0 demonstrate that DesignMaster outperforms state-of-the-art baselines, with a 3.2% improvement in validity and a 34.4% improvement in recovery. The Case study shows DesignMaster achieves a 51.78% reduction in RMSD when predicting the linker of PROTAC BCPyr targeting 6W7O, highlighting its potential for practical structure-guided PROTAC design. Availability: The source code and datasets are available at https://github.com/ABILiLab/DesignMaster.

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19.
arXiv (math.PR) 2026-06-16

Steady-State Approximation Error of Heterogeneous Mean-Field Models

作者:
Lei Ying↗

arXiv:2606.09022v2 Announce Type: replace Abstract: This paper studies heterogeneous mean-field models in which agent parameters are sampled from a population distribution. We establish an $O(1/M)$ bound on the steady-state mean-square error between the occupancy measure of the $M$-agent system and the corresponding annealed mean-field equilibrium. The analysis extends Stein's method for homogeneous mean-field models and reveals a fundamental difference between homogeneous and heterogeneous systems. While stability of the mean-field dynamics is sufficient in the homogeneous setting, heterogeneous systems further require uniform robustness of the occupancy dynamics with respect to perturbations of the initial condition. The results are illustrated through a heterogeneous SIS epidemic model.

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20.
arXiv (CS.AI) 2026-06-12

Two-Layer Linear Auto-Regressive Models Estimate Latent States

作者:
Yahya Sattar↗Sunmook Choi↗Leo Maynard-Zhang↗Yassir Jedra↗Maryam Fazel↗Sarah Dean↗

arXiv:2606.12691v1 Announce Type: cross Abstract: Auto-regressive models have emerged as powerful tools for sequential data, from language to video. Understanding how and why these models learn latent representations remains an open theoretical question. In this work, we demonstrate that when trained by empirical risk minimization on data from partially observed linear dynamical systems, two-layer linear auto-regressive models naturally learn to approximate Kalman filtering. In particular, we show that the learned hidden representation coincides, up to a similarity transformation, with the state estimates produced by the optimal (Kalman) filter, even though the model has no explicit knowledge of the underlying dynamics or state. The result follows from three main insights. First, we establish that the Kalman filter is well approximated by an auto-regressive model with bounded truncation error. Second, we show that despite non-convexity, the two-layer optimization landscape is benign, i.e., all stationary points are either strict saddles or global minima. Finally, as our main contributions, we provide finite-sample guarantees on prediction error, parameter estimation error, and latent state recovery. Numerical simulations support the theoretical results and demonstrate that the latent representations of auto-regressive models recover state estimates.

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21.
arXiv (CS.CL) 2026-06-18

Leadership as Coordination Control: Behavioral Signatures and the Recovery-Advantage Boundary in Multi-Agent LLM Teams

作者:
Haewoon Kwak↗

Team science holds that leadership is contingent: it helps only under specific conditions, and capable, autonomous teams may need none at all. We ask the analogous question for multi-agent LLM teams: under what measurable conditions does process-level coordination control add value, and do those conditions match what team science predicts? We use behavioral signatures (majority lock-in, exploration, recovery from an incorrect round-0 consensus) and per-action ablations, clean because each controller is an explicit action set, not a monolithic prompt. We operationalize three classical leadership styles (transactional, transformational, situational) as controllers over a shared action vocabulary (explore, revise, accept, synthesize). A matched controller with the same actions but an arbitrary rule recovers no better than majority voting, so the theory-derived rule, not the vocabulary, does the work. Across four task regimes and three open-weight model families, no controller dominates by accuracy, as the contingency view predicts: transactional control matches a shared round-0 vote on all 12 (model, regime) combinations to within 1.3pp, and gains appear only on the one combination where the round-0 majority is unreliable (llama-4-scout social; situational +8pp over flat). A recovery-advantage account, tested with four boundary probes, says a controller beats plain interaction only where the round-0 majority is unreliable, the task is recoverable, and undirected interaction does not already repair it. These regions map onto contingency theory (leadership substitutes, path-goal redundancy, the situational readiness gap), so a largely null accuracy result is what the theory predicts, not a failure of the controllers. We read process-level coordination control as a contingency to be measured and theory-mapped, not a leaderboard to be topped.

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22.
arXiv (CS.CL) 2026-06-15

SuperThoughts: Reasoning Tokens in Superposition

作者:
Zheyang Xiong↗Shivam Garg↗Max Yu↗Vaishnavi Shrivastava↗Haoyu Zhao↗Anastasios Kyrillidis↗Dimitris Papailiopoulos↗

Long Chain-of-Thought (CoT) reasoning improves LLM problem-solving but is computationally expensive due to sequential token generation. While recent works explore reasoning in continuous latent spaces to bypass discrete token generation, they often struggle with training stability and fail to scale to complex, long-horizon tasks due to lack of supervision signal. We propose SuperThoughts, which compresses pairs of consecutive CoT tokens into single latent representations and decodes two tokens per step via a lightweight Multi-Token Prediction (MTP) module. This preserves discrete token supervision at training time while doubling throughput at inference time. We finetune Qwen2.5-Math-1.5B-Instruct, Qwen2.5-Math-7B-Instruct, Qwen2.5-Math-14B-Instruct, and evaluate on MATH500, AMC, OlympiadBench, and GPQA-Diamond. With a confidence-based adaptive mechanism that falls back to standard decoding when uncertain, SuperThoughts achieves $\sim$20–30\% CoT length reduction while maintaining accuracy with minimal degradation (1-2 points accuracy drop on most tasks).

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23.
arXiv (quant-ph) 2026-06-11

TensorKit.jl: A Julia package for large-scale tensor computations, with a hint of category theory

作者:
Lukas Devos↗Jutho Haegeman↗

arXiv:2508.10076v2 Announce Type: replace-cross Abstract: TensorKit$.$jl is a Julia-based software package for tensor computations, especially focusing on tensors with internal symmetries. This paper introduces the design philosophy, core functionalities, and distinctive features, including how to handle abelian, non-abelian, and anyonic symmetries through the ``TensorMap'' type. We highlight the software's flexibility, performance, and its capability to extend to new tensor types and symmetries, illustrating its practical applications through select case studies.

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24.
arXiv (CS.LG) 2026-06-15

Decoupled Latent Optimization of Diffusion Models for Full Waveform Inversion

作者:
Chen Min↗Zheng Ma↗

arXiv:2606.14139v1 Announce Type: new Abstract: Full waveform inversion (FWI) recovers subsurface velocity from seismic recordings by solving a severely ill-posed, nonconvex PDE-constrained optimization. Classical regularizers stabilize the inversion but fail to reproduce realistic geological structures; recent diffusion-prior methods improve realism at the cost of a fragile trade-off between data fidelity and prior consistency. We propose Decoupled Latent Optimization (DLO), which relaxes the standard latent-optimization formulation into a quadratic-penalty objective over an auxiliary physical variable and a latent variable. The data-fidelity gradient acts in physical space, the diffusion sampler contributes only through a decoded prior sample, and the standard smoothed-velocity initialization of classical FWI is preserved. On the OpenFWI benchmark, DLO outperforms classical regularizers and existing diffusion-based methods under clean, noisy, and missing-trace acquisitions. The prior, trained on 70*70 OpenFWI models, transfers directly to the Marmousi and Overthrust benchmarks, where DLO recovers intricate fault structures and remains robust to initialization smoothing and measurement noise.

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25.
arXiv (CS.LG) 2026-06-18

Smoothness-Based Derandomization of PAC-Bayes Bounds

作者:
Alexandre Lemire Paquin↗Brahim Chaib-Draa↗Philippe Gigu\`ere↗

arXiv:2606.19105v1 Announce Type: new Abstract: We study PAC-Bayes derandomization for smooth loss functions. Our goal is to obtain generalization bounds that hold with high probability for deterministic predictors by exploiting smoothness properties of both the loss and the predictor class. We show that passing from the Gibbs predictor to the deterministic predictor at the posterior mean has a precise cost, given by the generalization gap of the Jensen gap class. We control this class through its Rademacher complexity, leading to bounds for deterministic predictors that involve flatness quantities expressed in terms of parameter Jacobians and Hessians of the score map. The framework applies to both bounded and unbounded smooth loss functions, and we specialize the results to linear predictors and smooth neural networks. Finally, the Jacobian and Hessian quantities appearing in the theory motivate a practical regularizer. For BatchNorm networks, we compute this regularizer with respect to effective BatchNorm weights obtained by folding the BatchNorm transformation into the adjacent affine weights. Experiments on CIFAR-10 illustrate the behavior of this regularizer under different batch sizes.

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