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01.
arXiv (CS.CL) 2026-06-16

Benchmarking LLM Agents on Meta-Analysis Articles from Nature Portfolio

作者:
Anzhe Xie↗Weihang Su↗Yujia Zhou↗Yiqun Liu↗Qingyao Ai↗

Meta-analysis is a demanding form of evidence synthesis that combines literature retrieval, PI/ECO-guided study selection, and statistical aggregation. Its structured, verifiable workflow makes it an ideal substrate for evaluating systematic scientific reasoning, yet existing benchmarks lack ground truth across the full retrieval-screening-synthesis pipeline. We introduce MetaSyn, a dataset of 442 expert-curated meta-analyses from Nature Portfolio journals. Each entry pairs a research question with PI/ECO criteria, a retrieval corpus of 140k PubMed articles, verified positive studies, hard negatives that are topically similar but PI/ECO-ineligible, and complete search strategies and date bounds. Benchmarking twelve pipeline configurations (nine RAG variants and a protocol-driven agent) reveals a critical screening bottleneck: despite a retrieval ceiling of 90.9% recall at K=200, no system recovers more than 52.7% of ground-truth included literature. Current LLMs fail to reliably separate eligible studies from PI/ECO-failing distractors in pools of comparable topical relevance. Stage-attributed metrics capture where systems succeed and fail; a single end-to-end score does not.

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03.
arXiv (CS.LG) 2026-06-19

On the QUEST for Uncertainty Quantification via Highest Density Regions

作者:
Sam Goring↗Tom Kuipers↗Nicola Paoletti↗David S. Watson↗

arXiv:2606.19569v1 Announce Type: new Abstract: Uncertainty quantification (UQ) is essential for reliable decision-making in safety-critical applications in probabilistic machine learning. For regression problems, dominant scalar UQ approaches - notably, those based on proper scoring rules - measure uncertainty via pointwise predictive risk. This can lead to counterintuitive results when the target statistic is not the conditional expectation. We propose an alternative framework, in which uncertainty is characterised by the volume of the most probable subset of a distribution's support. QUEST (Quantifying Uncertainty via highest dEnSiTy regions) is a novel approach to UQ based on the concentration of Lebesgue measure at a distribution's peak(s), evaluated at one or more values of a robustness parameter $\alpha$. We establish connections between our measures and classical statistics from information theory and economics. We show that, unlike popular alternatives based on proper scoring rules, QUEST measures of epistemic and aleatoric uncertainty satisfy a set of axioms adapted from the UQ literature, including monotonicity under distributional spread and invariance to location shifts. Selective prediction benchmarks confirm that QUEST performs favourably against standard measures such as variance and differential entropy.

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04.
arXiv (quant-ph) 2026-06-19

Frequency-Multiplexed Millimeter-Wave Fault-Tolerant Superconducting Qubits Enabled by an On-Chip Nonreciprocal Control Bus

作者:
Sajjad Taravati↗

arXiv:2512.17588v2 Announce Type: replace Abstract: Scaling superconducting quantum processors is fundamentally limited by the escalating complexity of cryogenic wiring and the detrimental effects of microwave crosstalk and Purcell decay. This paper proposes a novel architecture based on frequency-multiplexed millimeter-wave superconducting qubits, integrating an on-chip cryogenic nonreciprocal space-time-periodic Josephson frequency multiplier as a universal control bus. The bus replaces multiple high-frequency XY drive lines with a single low-frequency input tone, which is parametrically converted into a comb of high-order harmonics, each resonantly addressing a distinct qubit. The nonreciprocal nature of the bus provides intrinsic isolation that suppresses Purcell decay and reduces coherent crosstalk by more than $98\%$ compared to a conventional reciprocal shared drive line. Full error-budget analysis demonstrates that the architecture can maintain gate errors below the fault-tolerance threshold for arrays exceeding 25 qubits, converting a crosstalk-dominated error budget into one primarily limited by intrinsic material coherence. Theoretical modeling based on a non-Markovian master equation further indicates that the engineered environment enables information backflow, offering a pathway to enhanced coherence. This integrated, frequency-multiplexed, and nonreciprocal control bus offers a compelling route toward dramatic I/O simplification, improved noise resilience, and scalable high-coherence superconducting quantum processors.

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

Diffusion Offline Reinforcement Learning for Fair and Energy-Efficient UAV-Assisted Wireless Networks

作者:
Eslam Eldeeb↗Hirley Alves↗

arXiv:2606.16331v1 Announce Type: new Abstract: The integration of generative artificial intelligence with wireless communication and signal processing systems has opened new avenues for intelligent, data-driven decision-making in future 6G networks. This work proposes a diffusion soft actor-critic (Diffusion-SAC) approach that leverages offline reinforcement learning (RL) enhanced by denoising diffusion probabilistic models (DDPMs) to optimize trajectory and scheduling control in unmanned aerial vehicle (UAV) networks. While offline RL methods, such as conservative Q-learning (CQL), can learn from static datasets, they often struggle to generalize in low-data or dynamic conditions. To address this, we combine the robustness of CQL with the generative power of diffusion models, enabling expressive and signal-aware policy learning that generalizes beyond behavior policies. Applied to a UAV-assisted wireless network, the proposed framework minimizes transmission energy and improves fairness among devices. Simulations show that Diffusion-SAC outperforms standard offline RL baselines, achieving more stable convergence and higher rewards even with limited datasets. The method enhances data efficiency, reduces energy consumption, and increases throughput by more than 35 % compared to existing algorithms, demonstrating its potential for robust policy learning in next-generation wireless control systems.

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06.
arXiv (CS.CL) 2026-06-19

Light-weight Pronunciation Assessment via Discrete Speech Token Surprisal

作者:
Syeda Faiza Ahmed Sara↗Shammur Absar Chowdhury↗

Training automated pronunciation assessment often relies on labeled learner errors or non-native corpora that are costly to collect. We propose a lightweight framework trained only on native speech resources, operating unsupervised or lightly calibrated with a small set of scored utterances. At inference, learner speech is discretized with an SSL encoder and a K-means codebook. A token language model trained on native sequences computes surprisal where higher surprisal indicates phonotactic deviation. We add a transcript-guided Text2DUnit–DTW module that predicts native token sequences from reference text and aligns them to acoustic tokens to derive error-sensitive features. Surprisal and alignment features are fused via simple regression. On SpeechOcean762, PCC improves from 0.60 to 0.66 with transcript guidance, near supervised baselines. Cross-dataset evaluation on L2-ARCTIC shows consistent gains.

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07.
arXiv (CS.CL) 2026-06-12

EvoBrowseComp: Benchmarking Search Agents on Evolving Knowledge

作者:
Yunhan Wang↗Jiaan Wang↗Lianzhe Huang↗Xianfeng Zeng↗Fandong Meng↗

Search Agents – large language models augmented with search tools – have intensified the need for future-proof evaluation benchmarks. Existing benchmarks such as BrowseComp rely on static knowledge, making them vulnerable to test-set contamination and parametric memorization. Consequently, models can achieve high scores through fact recall rather than genuine retrieval, obscuring true browsing competence via reasoning shortcuts. In this paper, we introduce EvoBrowseComp, an evolving benchmark of 400 English and 400 Chinese contamination-free complex questions synthesized via live-web traversal. To collect these questions, we design a three-agent collaborative framework: (1) a QA synthesis agent that retrieves fresh knowledge from the live web to synthesize QA pairs; (2) an information filtering agent that filters retrieved knowledge in terms of credibility and popularity to block parametric shortcuts; and (3) a high-level guidance agent that formalizes questions into reasoning graphs to reduce logical redundancy and shortcuts in synthesized QA pairs. Because the framework supports fully automated synthesis, EvoBrowseComp can be regularly updated to prevent data contamination and maintain temporal freshness. Extensive experiments confirm its great difficulty, requiring broad horizontal search. It establishes a scalable paradigm for auto-updatable, high-difficulty benchmarking that keeps pace with both evolving world knowledge and advancing agent capabilities.

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08.
PLOS Computational Biology 2026-06-05

A multiscale, Bayesian inference approach to augment mechanistic models of cell signaling with machine-learning predictions of binding affinity

作者:
Holly A. Huber↗

by Holly A. Huber, Stacey D. Finley Computational models in systems biology are often underdetermined—that is, there is little data relative to the complexity and size of the model. This lack of data is primarily due to limits in our ability to observe specific biological systems and restricts the utility of computational models. To reduce this uncertainty, recent methods have explored augmenting parameter inference of systems biology models with predictions from machine learning models. Such approaches expand the pool of data that is applicable for the inference problem. Here, we explore augmenting the parameter inference of intracellular signaling models. We choose to investigate signaling because experimental measurements of the variables of interest, protein dynamics, are still quite limited. To investigate, we propose a novel, multiscale, Bayesian inference approach that augments traditional signaling data with predictions of binding affinity. These predictions are generated using a machine learning pipeline with measurements of amino acid sequence, from the Universal Protein Resource, or protein structure, from the Protein Data Bank, as inputs. We find that we can successfully integrate these measurements into the inference problem using our novel framework. Excitingly, this integration significantly improves the parameter estimates of signaling models. We demonstrate that how much this improvement impacts predictions of signaling depends on the sensitivity of the prediction to perturbations in the parameter values. Overall, the framework we establish here improves the parameter inference of intracellular signaling models by successfully bridging data on protein sequence and structure with systems-level signaling.

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09.
arXiv (quant-ph) 2026-06-12

Quantum Error Correction Codes for Truncated SU(2) Lattice Gauge Theories

作者:
Xiaojun Yao↗

arXiv:2511.13721v2 Announce Type: replace Abstract: We construct two quantum error correction codes for pure SU(2) lattice gauge theory in the electric basis truncated at the electric flux $j_max=1/2$, which are applicable on quasi-1D plaquette chains, 2D honeycomb and 3D triamond and hyperhoneycomb lattices. The first code converts Gauss's law at each vertex into a stabilizer while the second only uses half of the vertices and is locally the carbon code. Both codes are able to correct single-qubit errors. The electric and magnetic terms in the SU(2) Hamiltonian are expressed in terms of logical gates in both codes. The logical-gate Hamiltonian in the first code exactly matches the spin Hamiltonian for gauge singlet states found in previous work.

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

TerraMARS: A Domain-Adapted Small-Language-Model Pipeline for Mars Terraforming Literature

作者:
Jyotsna Singh↗Ash Black↗Jeff Larsen↗Scott R. Saleska↗

Researchers are interested in learning about Mars so that it may eventually become habitable for humans. To achieve this, there is a need for comprehensive knowledge of the planet's atmosphere, hydrology, surface chemistry, radiation environment, and spatial features through the scientific literature. These contain valuable information and meaningful quantitative constraints that can be used in other models and studies, such as habitability assessment and future terraforming studies. We present TerraMARS, an end-to-end information extraction pipeline that combines a domain-adapted Small Language Model to answer Mars terraforming-related questions and convert unstructured Mars science text into machine-readable structured outputs in JavaScript Object Notation (JSON) format. A corpus of open-access papers is collected and processed using a multistage retrieval and chunking framework. Google Gemma 3 1B was adapted to the domain using Quantized Low-Rank Adaptation (QLoRA) fine-tuning on Mars-specific question-answering and information extraction datasets. The resulting pipeline generates both types of output and provides a foundation for integrating knowledge from scientific literature into downstream applications like digital twins and habitability modeling for Mars. The output from this pipeline looks promising, but further improvements are needed to increase extraction accuracy and factual consistency.

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11.
arXiv (CS.CV) 2026-06-18

Optimizing Incomplete, Large-Scale and Sparse Multi-Graph Matching in Bioimaging

作者:
Max Kahl↗Sebastian Stricker↗Lisa Hutschenreiter↗Florian Bernard↗Carsten Rother↗Bogdan Savchynskyy↗

Multi-graph matching is a fundamental problem in computer vision. Our work is motivated by a challenging application in bioimaging, where dozens or even hundreds of 3D microscopy images of worms must be brought into correspondence. Existing datasets do not cover this large-scale regime, and virtually all existing methods are inapplicable because they assume a complete or dense problem setting. To support further research, our first contribution is a new large-scale dataset based on problem instances from bioimaging. Our second contribution is a comprehensive analysis of the two main multi-graph matching paradigms: direct and permutation synchronization-based formulations. We argue, in part by proof, that practical large-scale methods must explicitly address problem sparsity and incompleteness. Since standard permutation synchronization approaches fail in this setting, we further introduce a sparse permutation synchronization paradigm. Our final contribution is GREEDA, a general method for sparse and incomplete problems that can be instantiated across cost orders and paradigms. While our paper focuses on objective functions up to quadratic order, GREEDA is inherently generalizable to arbitrary orders. On larger, sparse instances, GREEDA outperforms competing methods in both objective value and runtime. For example, for moderately-sized problems based on 30 worm images GREEDA produces a high-quality solution within 2 minutes, whereas competitors require at least half an hour and yield far worse results. On smaller dense problems, GREEDA remains on par with leading methods while being an order of magnitude faster.

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12.
arXiv (CS.LG) 2026-06-17

Physics-Constrained Neural Networks for Improved Short-Term Weather Forecasting: A Case Study over the South Pacific

作者:
Egor Bugaev↗Fedor Buzaev↗Dmitry Efremenko↗Denis Derkach↗Fedor Ratnikov↗

arXiv:2606.17659v1 Announce Type: new Abstract: This study introduces enhancements to physics-constrained neural networks (PCNNs) that improve the accuracy and stability of hybrid short-term weather forecasting models. Building on the WeatherGFT architecture, three innovations are proposed. First, an upgraded numerical solver, combining a fifth-order weighted essentially non-oscillatory scheme (WENO-5), a beta-plane approximation, and subgrid-scale viscosity, permits a fourfold increase in the integration time step to 1200 s while reducing the daily mean squared error by up to 26%. Second, a unified autoregressive hybrid block replaces the original chain of 24 specialised modules, eliminating overfitting to specific lead times. Third, the physical core is integrated with two state-of-the-art neural backbones, resulting in PI-PredFormer and PI-IAM4VP. Evaluation on the WeatherBench South Pacific subset from 2000 to 2004 shows that these hybrids reduce root mean squared error at 1-12 h lead times by 8-22% compared to purely neural counterparts, while better preserving physical consistency. These results demonstrate that incremental refinement of hybrid components offers a practical route toward more accurate and efficient short-range weather forecasting.

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13.
arXiv (CS.AI) 2026-06-19

Computational Identifiability

作者:
Lucius E. J. Bynum↗Rajesh Ranganath↗Kyunghyun Cho↗

arXiv:2606.19361v1 Announce Type: cross Abstract: Identification conditions describe the computability of a target query or parameter of interest as a function of the type and amount of information available. In causal identification, this information is often expressed in the form of a causal graph, and data are observed or collected for some subset of variables in the graph. Target queries may be for a single effect alone or for a class of effects in a given model. The derivation of an identification algorithm then defines mathematically the process by which the desired causal effect(s) can be uniquely determined, theoretically, in expectation. Identifiability in expectation, or 'theoretical identifiability,' generally assumes asymptotic properties, infinite data, or other mathematically idealized conditions. In this paper, we explore a fundamental distinction between this theoretical, idealized notion of identifiability and a proposed alternative that is computation-bound. The framework we propose - 'computational identifiability' - is to instead define a finite computational search procedure for an empirical estimator. If this process finds an estimator empirically, within a desired error tolerance, then identifiability is satisfied, conditional on the specified assumptions of the search (i.e., a prior distribution over the parameters) and conditional on the search procedure itself. Through several experiments, we demonstrate how this framework allows us to answer fine-grained, practical identification questions, such as identification with small finite samples, with ambiguous graphical criteria, with mixed observational-interventional data, and across counterfactual data and estimands. Code is available at https://github.com/lbynum/metadentify.

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

SCAIL-2: Unifying Controlled Character Animation with End-to-end In-Context Conditioning

作者:
Wenhao Yan↗Fengjia Guo↗Zhuoyi Yang↗Jie Tang↗

Controlled character animation requires transferring motion from a driving sequence to a reference character. Prior works heavily rely on intermediate representations, including pose skeletons to represent motion or masked background to represent environment, which inevitably leads to information loss. To address this, we present SCAIL-2, a framework that bypasses those intermediates and achieves end-to-end character animation. By directly concatenating driving videos to the sequence, the model can obtain all the required visual information from the input video. To address the lack of end-to-end data, we unify sub-tasks of character animation with decoupled conditions and then curate a pipeline to synthesize MotionPair-60K, an end-to-end motion transfer dataset containing heterogeneous tasks of character animation. To achieve the unification, we utilize in-context mask conditioning and mode-specific RoPE as soft guidance beyond textual instructions and raw visual information. To address synthetic discrepancy in detailed regions, we propose Bias-Aware DPO to construct preference items to mitigate the errors. Extensive experiments demonstrate that our method substantially outperforms existing state-of-the-art approaches in various character animation tasks. A large subset of synthetic data as well as model weights will be released at our project page: https://teal024.github.io/SCAIL-2/.

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

Gated QKAN-FWP: Scalable Quantum-inspired Sequence Learning

作者:
Kuo-Chung Peng↗Samuel Yen-Chi Chen↗Jiun-Cheng Jiang↗Chen-Yu Liu↗En-Jui Kuo↗Yun-Yuan Wang↗Prayag Tiwari↗Andrea Ceschini↗Chi-Sheng Chen↗Yu-Chao Hsu↗Chun-Hua Lin↗Tai-Yue Li↗…

arXiv:2605.06734v2 Announce Type: replace-cross Abstract: Fast Weight Programmers (FWPs) encode temporal dependencies through dynamically updated parameters rather than recurrent hidden states. Quantum FWPs (QFWPs) extend this idea with variational quantum circuits (VQCs), but existing implementations rely on multi-qubit architectures that are difficult to scale on noisy intermediate-scale quantum (NISQ) devices and expensive to simulate classically. We propose gated QKAN-FWP, a fast-weight framework that integrates FWP with Quantum-inspired Kolmogorov-Arnold Network (QKAN) using single-qubit data re-uploading circuits as learnable nonlinear activation, known as DatA Re-Uploading ActivatioN (DARUAN). We further introduce a scalar-gated fast-weight update rule that stabilizes parameter evolution, supported by a theoretical analysis of its adaptive memory kernel, geometric boundedness, and parallelizable gradient paths. We evaluate the framework across time-series benchmarks, MiniGrid reinforcement learning, and highlight real-world solar cycle forecasting as our main practical result. In the long-horizon setting with 528-month input window and 132-month forecast horizon, our 12.5k-parameter model achieves lower scaled Mean Square Error (MSE), peak amplitude error, and peak timing error than a suite of classical recurrent baselines with up to 13x more parameters, including Long Short-Term Memory (LSTM) networks (25.9k-89.1k parameters), WaveNet-LSTM (167k), Vanilla recurrent neural network (11.5k), and a Modified Echo State Network (132k). To validate NISQ compatibility, we further deploy the trained fast programmer on IonQ and IBM Quantum processors, recovering forecasting accuracy within 0.1% relative MSE of the noiseless simulator at 1024 shots. These results position gated QKAN-FWP as a scalable, parameter-efficient, and NISQ-compatible approach to quantum-inspired sequence modeling.

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16.
arXiv (CS.AI) 2026-06-12

Beyond Runtime Enforcement: Shield Synthesis as Defensibility Analysis for Adversarial Networks

作者:
Achraf Hsain↗Sultan Almuhammadi↗

arXiv:2606.13621v1 Announce Type: new Abstract: Shielded reinforcement learning is typically presented as a runtime safety mechanism that compiles temporal-logic specifications into automata restricting an agent's actions. We argue this is the wrong product. The same automata-theoretic machinery – specification compilation, product game construction, attractor computation, and winning-region extraction – is better read as a design-time analytical instrument whose outputs are structural insights about a system rather than runtime constraints on a deployed agent. We instantiate this through a constrained two-player safety game for network defense. The two specifications are enforced asymmetrically: the defender specification defines the unsafe region of the game, whereas the attacker specification restricts the adversary's legal actions during attractor computation. Solving the game yields a defensibility verdict – a formal certificate that a topology-specification pair is or is not defensible – with the associated winning region and shield. Beyond the binary verdict, we derive topology-level metrics from the attractor structure and combine them with post-convergence behavior from shield-constrained adversarial multi-agent reinforcement learning. Together these form a defensibility fingerprint capturing both a network's formal safety properties and its operational behavior under adaptive play. A what-if analysis shows that formal defensibility and operational effectiveness capture distinct aspects of security: small architectural changes can produce large shifts in operational outcomes while leaving formal safety margins nearly unchanged. Shield synthesis is thus most valuable not as a deployment mechanism for safe agents, but as a framework for answering architectural questions about whether, where, and how a system can be defended. The defensibility verdict is the output, not the safe policy.

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

Image Quality Assessment of Identity Cards Using Measures from Open Face Image Quality

作者:
Gregor Grote↗Juan E. Tapia↗Christian Rathgeb↗

This paper addresses the challenge of assessing image quality in ID cards in remote verification systems by applying capture-related quality measures from the Open Face Image Quality (OFIQ) standard to ID card images. Our preprocessing pipeline includes corner detection, perspective normalization, and comprehensive foreground masking to ensure accurate and unbiased quality measure computation. We evaluate the effectiveness of these measures by analyzing their correlation with the performance of three presentation attack detection (PAD) algorithms across four diverse ID card datasets, where two datasets contain bona fide, i.e. pristine, images and two contain printed mock ID cards. Our results suggest that quality assessment based on some OFIQ measures can significantly improve PAD performance.

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18.
arXiv (CS.CV) 2026-06-16

BBR-Net: Boundary-Balanced Replay for Continual Medical Image Segmentation

作者:
Zahid Ullah↗Sieun Choi↗Jihie Kim↗

Continual learning for medical image segmentation remains challenging under domain shift because replay-based methods often preserve appearance information without explicitly modeling anatomical structure. This study investigates whether structural consistency governs knowledge retention in continual cardiac ultrasound segmentation. We propose the Boundary-Balanced Replay Network (BBR-Net), which selects replay samples using boundary-aware priority and class balance to preserve anatomically informative regions. The method is evaluated on CAMUS and CardiacNet under forward (CAMUS to CardiacNet) and reverse (CardiacNet to CAMUS) task orders. In the forward setting, BBR-Net retains source-task performance close to an offline joint-training reference, while markedly reducing catastrophic forgetting and preserving competitive target-task adaptation. Ablation results show that boundary-aware prioritization contributes to retention and improves the balance between source-task preservation and target-task adaptation when combined with class-aware sampling. In contrast, the reverse setting reveals that structure-aware replay fails when initial representations are learned from noisy and structurally inconsistent data. To isolate this effect, we conduct a controlled structural perturbation analysis by progressively corrupting source-task boundaries while keeping the dataset, architecture, and training protocol fixed. Forgetting increases consistently as structural reliability decreases, suggesting that replay effectiveness is strongly influenced by the quality of stored structural information, rather than by memory capacity alone. These findings indicate that preserving anatomical structure under domain shift is a central factor in continual medical image segmentation, and that replay mechanisms should account for structural reliability to support robust knowledge retention.

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19.
arXiv (CS.LG) 2026-06-15

FlowMo-WM: A World Model with Object Momentum and Hidden Ambient Drift

作者:
Yitao Jiang↗Luyang Zhao↗Muhao Chen↗Devin Balkcom↗

arXiv:2606.13817v1 Announce Type: cross Abstract: World models in robot learning predict future states from visual observations and actions, enabling agents to reason about the consequences of their controls. However, many action-conditioned models are evaluated in settings where motion is dominated by immediate control, whereas aquatic surface vehicles and other real-world objects continue moving under inertia and are displaced by hidden ambient drift, such as water currents or wind. We propose FlowMo-WM, an end-to-end trainable visual world model that infers object-centric motion state and a predictive long-history context associated with hidden drift from image-action histories without direct supervision of flow fields. FlowMo-WM factorizes image-action history into a short-history latent state, trained to summarize object-centric motion, and a longer-history context, trained to summarize slowly varying exogenous influences. A zero-context residual transition separates action-conditioned base dynamics from context-dependent drift effects during latent rollout. In simulated aquatic surface-vehicle environments with diverse hidden flows, disturbances, and randomized vehicle dynamics, FlowMo-WM improves long-horizon rollout accuracy over representative action-conditioned latent world models. Prediction-time context ablations, in which the inferred context is zeroed or shuffled during rollout, show that the ambient context is important for stable prediction under hidden drift, while frozen linear probes characterize information encoded in the learned factors.

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20.
arXiv (CS.LG) 2026-06-15

Smoothing Dark Areas in Molecular Latent Diffusion

作者:
Xi Wang↗Jiahan Li↗Yuxuan Xia↗Yingcheng Wu↗Shaoyi Zheng↗Shengjie Wang↗

arXiv:2606.13955v1 Announce Type: new Abstract: Latent diffusion is a promising framework for scalable 3D molecular generation, but it requires a latent space that remains smooth, valid, and navigable beyond posterior samples. Existing molecular VAEs, however, are typically learned through reconstruction-based objectives, which do not guarantee such a latent space. We show that this leads to dark areas: regions of latent space that are reachable during diffusion sampling but decode to disconnected or chemically invalid molecules. Unlike in image generation, molecular decoding requires strict structural and chemical precision, so even small latent perturbations can produce catastrophic failures. We therefore propose TopVAE, a topology-optimized VAE that reduces dark areas by making the decoder internalize structural and chemical constraints during training, eliminating the need for test-time chemical correction. TopVAE greatly improves off-posterior robustness, and when paired with a standard DiT, achieves $77\%$ lower FCD-3D on QM9, the highest V&C, $52\%$ lower FCD-3D on GEOM-Drugs, and $1.29{\times}$ more stable and connected molecules on zero-shot scaffold inpainting.

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

From Concept-Aligned Tokens to Vulnerable Features: Mechanistic Localization of Jailbreaks

作者:
Nilanjana Das↗Mathew Dawit↗Aman Chadha↗Manas Gaur↗

Jailbreak attacks expose a persistent failure mode in safety-aligned LLMs: models can be pushed into harmful behavior, but the internal representations enabling this shift remain poorly localized. Recent mechanistic safety studies often explain such behavior through broad representational objects, including global refusal directions, activation steering vectors, and refusal-related SAE features. We instead ask whether jailbreak vulnerability can be traced to finer-grained, prompt-conditioned SAE feature subgroups. We introduce a token-driven mechanistic pipeline that decomposes the residual stream of Gemma-2-2B into Sparse Autoencoder (SAE) features and identifies feature subgroups associated with unsafe behavior. Using single-category unsafe examples from BeaverTails to reduce cross-category interference, we extract harmful concepts from adversarial responses and align them with concept-relevant prompt tokens through subspace similarity. We then apply three feature-grouping strategies: cluster-based, hierarchical-linkage, and single-token-driven, to identify SAE feature subgroups across all 26 layers. Finally, we amplify the top features in each subgroup and evaluate the resulting generations with a standardized harmfulness judge. Single-token-driven grouping achieves harmfulness comparable to full cluster-based grouping, showing that individual harmful prompt tokens are sufficient to localize vulnerability-relevant SAE feature subgroups without relying on broader cluster-level aggregation. These subgroups appear across early and mid-to-late layers, with stronger concentration in mid-to-late layers, where targeted steering exposes specific model vulnerabilities. Overall, our results suggest that jailbreak susceptibility can be traced to sparse, token-localized SAE feature subgroups, complementing prior accounts based on broad adversarial, refusal, or steering directions.

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22.
medRxiv (Medicine) 2026-06-15

Evaluation of AI-Generated Synthetic Data for Clinical Research in Secondary Cardiovascular Prevention among Dyslipidemia Patients

作者:
Bonomi↗Werba↗J. P↗Saccani↗Lu↗L. L↗Coser↗Franchi↗Valsecchi↗Teruzzi↗Terragni↗Centenaro↗…

Background: Access to high-quality clinical data is essential for advancing medical research and developing effective medical statistical and Artificial Intelligence models. However, privacy regulations and logistical barriers often hinder timely access to real-world data. Synthetic data offer a promising solution, preserving the statistical characteristics of original datasets while protecting patient privacy. Objectives: This study investigates the use of synthetic data for secondary cardiovascular prevention in patients with dyslipidemia, using two real-world datasets from Centro Cardiologico Monzino. Methods: Given the high dimensionality and limited sample size of the datasets, we employed a custom generative framework based on Large Language Models (LLMs). Pre-trained LLMs were fine-tuned on original clinical records to synthesize tabular data replicating source-data distributions. Fine-tuning was performed within the Centro Cardiologico Monzino's secure infrastructure to ensure data sovereignty. We evaluate clinical utility and privacy using fidelity and privacy metrics, identifying the optimal generative model and benchmarking against traditional anonymization methods. Results: Synthetic data achieved a superior trade-off than classically anonymized datasets. Real and synthetic datasets showed strong agreement, with significant distributional differences limited to few variables. Models trained on synthetic data replicated key associations from the original dataset, including therapy modification and creatine phosphokinase as predictors of SAMS, and pharmacological intensity as the main driver of LDL-C reduction. Conclusions: Results support the feasibility of using synthetic data as a proxy for real-world datasets in exploratory analyses and model development. Despite slight attenuation of some effect sizes, preserved clinical relationships reinforce the validity of synthetic data in medical research.

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23.
arXiv (CS.CL) 2026-06-16

Contrastive-Difference CKA Reveals Concept-Specific Structural Alignment Across Language Model Architectures

作者:
Xueping Gao↗

Do different LLM architectures encode high-level concepts in structurally compatible ways? We systematically characterize a geometric-functional universality dissociation: across multiple concept domains and architectural families, moderate geometric convergence coexists with near-perfect functional transfer. Using contrastive-difference CKA (CKA_Delta), a training-free diagnostic that computes kernel alignment on per-sample contrastive differences, we isolate concept-specific convergence from generic similarity – achieving significant discrimination where standard CKA cannot. The dissociation replicates across all six concept domains we test (five with p =70B models. We position CKA_Delta as a practical regime classifier and architectural outlier detector (Gemma: d = 1.08, AUC = 0.79) rather than an absolute transfer-accuracy predictor, providing a training-free diagnostic for cross-architecture concept monitoring.

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

Can We Stop Malicious AI? KILLBENCH: A Benchmark for External AI Kill Switch Feasibility

作者:
Sechan Lee↗Hyounghun Kim↗Sangdon Park↗

arXiv:2511.13725v4 Announce Type: replace-cross Abstract: Malicious AI causing harm to humans is not just a Hollywood fantasy. Indeed, as highly capable models such as Claude Mythos emerge and agent systems like OpenClaw rapidly spread, the question of how to stop an AI that acts maliciously – whether by design or by accident – has become urgent. To address this, we propose Killbench, a benchmark for evaluating the Killswitch: a mechanism that halts a malicious AI's in-progress behavior using only external signals. Targeting web agents – the most widely deployed agent domain – Killbench evaluates a range of Kill Switch methods that halt a maliciously operating agent without any access to its internal parameters or the surrounding malicious AI's system, relying solely on external inputs. The benchmark comprises four malicious AI's agent configurations (including an uncensored LLM Agent), 8 harmful scenarios, and malicious prompts constructed from 10 distinct jailbreak patterns. We further construct four External AI Kill Switch defense methods and evaluate them on Grok-4.3, GPT-5.2, Gemma4, Qwen3.6 and Qwen3.5-uncensored, contributing an empirical instrument toward the feasibility of External AI Kill Switches against malicious AI and to the study of AI corrigibility.

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25.
arXiv (CS.CV) 2026-06-15

What Drives Test-Time Adaptation for CLIP? A Controlled Empirical Study from an Update Perspective

作者:
Jiazhen Huang↗Xiao Chen↗Zhiming Liu↗Yaru Sun↗Jingyan Jiang↗Zhi Wang↗

Vision-Language Models (VLMs) such as CLIP have become a standard backbone for open-vocabulary recognition, yet their zero-shot predictions remain vulnerable to distribution shifts encountered at deployment. Test-Time Adaptation (TTA) has recently been extended to CLIP as a lightweight solution, leading to a rapidly growing body of TTA4CLIP methods. However, empirical progress in this area has largely outpaced our understanding of what truly drives adaptation, where their gains originate, and under which shifts they remain reliable. In this paper, we take a step back from the pursuit of state-of-the-art accuracy and conduct a systematic controlled study of TTA4CLIP. We first organize existing methods into three unified paradigms according to what is updated at test time. We then introduce TTABC, an open-source TTA Benchmark for CLIP, which standardizes evaluation protocols and integrates more than 20 representative methods. Our controlled empirical analysis focuses on three key areas. First, we determine the driving factors in parameter-based methods, revealing that adaptation gains are primarily driven by test-time evidence and reliable proxies rather than heavy optimization. Second, we explore evidence utilization beyond heavy parameter tuning, showing that competitive and efficient performance can be achieved through cross- or current-sample evidence and lightweight prototype updates. Finally, we demonstrate that there is no silver bullet for TTA: no single adaptation paradigm is universally optimal, and the preferred paradigm depends on the nature of shift. We hope our benchmark and study provide a clearer understanding of the current TTA4CLIP landscape and establish a foundation for further research.

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