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01.
PLOS Computational Biology 2026-06-22

A lactylation- and autophagy-associated prognostic signature reveals LSEC-derived CLEC3B as a novel mediator of hepatocellular carcinoma suppression

Authors:
Youai Song↗

by Youai Song, Yinkuan Ning, Meihui Li, Jianwei Lan, Liangchen Lei, Yufei Han, Zhuo Meng, Binjie Li, Pengpeng Liu, Quanyan Liu The crosstalk between lactylation and autophagy within the hepatocellular carcinoma (HCC) microenvironment is a burgeoning field with profound implications. By integrating multi-omics data from public cohorts, we delineated two molecular subtypes of HCC with divergent clinical outcomes and established a lactylation-autophagy-related prognostic signature. This signature highlighted CLEC3B as a pivotal gene. Subsequent single-cell RNA sequencing and experimental validation unequivocally pinpointed liver sinusoidal endothelial cells (LSECs) as the principal cellular source of CLEC3B, which was significantly downregulated in HCC tissues. Functionally, conditioned media derived from CLEC3B-overexpressing LSECs potently inhibited HCC cell proliferation. Mechanistic investigations revealed that this tumor-suppressive effect was orchestrated through the concurrent suppression of autophagy and diminution of lactylation levels. Our findings position LSEC-secreted CLEC3B as a novel metabolic mediator in HCC, bridging two key pathways in tumor suppression, and endorse its clinical value both as a prognostic indicator and a promising therapeutic target.

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02.
arXiv (CS.AI) 2026-06-24

Attention in Motion: Secure Platooning via Transformer-based Misbehavior Detection

Authors:
Konstantinos Kalogiannis↗Ahmed Mohamed Hussain↗Hexu Li↗Panos Papadimitratos↗

arXiv:2512.15503v3 Announce Type: replace-cross Abstract: Vehicular platooning promises transformative improvements in transportation efficiency and safety through the coordination of multi-vehicle formations enabled by Vehicle-to-Everything (V2X) communication. However, the distributed nature of platoon coordination creates security vulnerabilities, allowing authenticated vehicles to inject falsified kinematic data, compromise operational stability, and pose a threat to passenger safety. Traditional misbehaviour detection approaches, which rely on plausibility checks and statistical methods, suffer from high False Positive (FP) rates and cannot capture the complex temporal dependencies inherent in multi-vehicle coordination dynamics. We present Attention In Motion (AIMformer), a transformer-based framework specifically tailored for real-time misbehaviour detection in vehicular platoons with edge deployment capabilities. AIMformer leverages multi-head self-attention mechanisms to capture intra-vehicle temporal dynamics, with a spatio-temporal variant that further models inter-vehicle spatial correlations. It incorporates global positional encoding with vehicle-specific temporal offsets to handle join/exit maneuvers. We propose a Precision-Focused Binary Cross-Entropy (PFBCE) loss function that penalizes FPs to meet the requirements of safety-critical vehicular systems. Extensive evaluation across 4 platoon controllers, multiple attack vectors, and diverse mobility scenarios demonstrates superior performance ($\geq$ 0.93) compared to state-of-the-art baseline architectures. A comprehensive deployment analysis utilizing TensorFlow Lite (TFLite), Open Neural Network Exchange (ONNX), and TensorRT achieves sub-millisecond inference latency, making it suitable for real-time operation on resource-constrained edge platforms. Hence, validating AIMformer is viable for both in-vehicle and roadside deployment.

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03.
arXiv (CS.LG) 2026-06-15

MUFFLe: Efficient Model Update Compression via Generalized Deduplication for Federated Learning

Authors:
Xiaobo Zhao↗Daniel E. Lucani↗

arXiv:2606.14354v1 Announce Type: new Abstract: Federated learning is well suited to edge environments but is often limited by the uplink cost of transmitting model updates. This Work-in-Progress paper presents MUFFLe, a communication-efficient update compression scheme that integrates generalized deduplication (GD) into the FedAvg pipeline. MUFFLe deduplicates repeated patterns across the update vector, yielding a fixed-rate, variable-count compression scheme. Preliminary experiments on IID MNIST with 20 clients show that MUFFLe reaches the target accuracy of $92.93\%$ with 38~MB cumulative uplink communication, compared with 75~MB for 8-bit quantization, 86~MB for Top-$k$ sparsification, and 310~MB for uncompressed FedAvg. These results demonstrate the feasibility of applying GD to communication-efficient federated learning.

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04.
arXiv (CS.CV) 2026-06-17

Learning QoE from Packet-Level Measurements in Encrypted Video Conferencing Traffic

Authors:
Michael Sidorov↗Ofer Hadar↗

The quality of the user experience has become one of the most important aspects in todays world, as it directly influences individuals willingness to continue using or abandon a product or service. In this context, video conferencing applications (VCAs), which experienced widespread adoption following the COVID-19 pandemic, must deliver excellent performance to remain competitive in an increasingly crowded market. Although content providers (CPs) such as Zoom, WhatsApp, Telegram, and Google Meet can assess conversation quality by comparing transmitted and received data. The widespread use of end-to-end encryption in VCAs makes quality-of-experience (QoE) evaluation by internet service providers (ISPs) far more challenging. Since ISPs do not have access to the encrypted content, they must rely on passive measurements of unencrypted traffic characteristics on the data path. In this work, we present a simple yet effective QoE prediction framework based on an almost stock convolutional neural network (CNN) architecture that uses only the packet sizes extracted from the communication between two participants in a video conferencing (VC) call to predict two QoE metrics: BRISQUE and MOS. The proposed framework is simple, easy to implement, and does not require high-end computational resources, yet it provides superior prediction performance, as shown in our experiments on two custom datasets collected from WhatsApp and Zoom, which achieve substantial improvements over previous models for the QoE prediction task.

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05.
arXiv (CS.CL) 2026-06-12

Zero-source LLM Hallucination Detection with Human-like Criteria Probing

Authors:
Jiahao Yang↗Shuhai Zhang↗Hailong Kang↗Feng Liu↗Qi Chen↗Mingkui Tan↗

Large language models (LLMs) often hallucinate by generating factually incorrect or unfaithful content, posing significant risks to their safe use. Detecting such hallucinations is particularly challenging under the zero-source constraint, where no model internals or external references are available, and detection must rely solely on the textual query-answer pair. In this paper, we propose Human-like Criteria Probing for Hallucination Detection (HCPD), a paradigm that emulates the multi-faceted reasoning of human evaluators. Its core is a Human-like Criteria Probing (HCP) mechanism, in which a LLM agent adaptively decomposes its judgment into a weighted set of interpretable criteria and aggregates criterion-specific scores into a final truthfulness measure. To achieve this adaptive capability, we introduce a reward-based alignment scheme using only weak supervision from semantic consistency. At inference, we employ a multi-sampling aggregation strategy to ensure robust decisions while preserving full interpretability. We further provide theoretical analysis supporting the reliability of our approach. Extensive experiments show that HCPD consistently outperforms state-of-the-art baselines, offering an effective and explainable solution for zero-source hallucination detection. Code is available at https://github.com/TRISKEL10N/HCPD.

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

A Causal Model of Theory of Mind in Conflict for Artificial Intelligence

Authors:
Nikolos Gurney↗

arXiv:2606.16944v1 Announce Type: new Abstract: Theory of mind (ToM), the capacity to ascribe mental states to others and use those ascriptions for prediction and inference, is widely assumed to be essential for effective human-machine integration. Existing AI-ToM models address how to mentalize, but leave the question of when largely unaddressed. The central question is: under what situational and agent-level conditions is ToM engagement causally warranted in conflict? This paper presents a structural causal model formalized as a directed acyclic graph (DAG), treating ToM as a mechanism activated by situational and agent-level conditions rather than as an always-on capacity. The model specifies four exogenous variables capturing situational and agent-level conditions, five endogenous mediators, and a mechanistic ToM node producing engagement states through three distinct causal pathways: a tractability pathway, a reasoning-depth pathway, and an enabling-cause pathway. The primary outcome is epistemic accuracy, which decouples social reasoning from behavioral policy and generalizes across social phenomena beyond conflict. The framework gives AI systems a principled, resource-rational decision procedure for mentalizing, with implications for efficiency, trust, and the development of robust artificial social intelligence. Simulation validation, empirical human-machine teaming studies, and ethical considerations arising from conflict-optimized mentalizing are discussed.

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

MLUBench: A Benchmark for Lifelong Unlearning Evaluation in MLLMs

Authors:
He Li↗Haoang Chi↗Qizhou Wang↗Yunxin Mao↗Zhiheng Zhang↗Jie Tan↗Tongliang Liu↗Wenjing Yang↗Bo Han↗

arXiv:2606.12809v1 Announce Type: new Abstract: Multimodal large language models (MLLMs) are trained on massive multimodal data, making data unlearning increasingly important as data owners may request the removal of specific content. In practice, these requests often arrive sequentially over time, giving rise to the challenging problem of MLLM Lifelong Unlearning. However, most existing benchmarks are limited in scale and scope, failing to capture the complexities of MLLM lifelong unlearning. To fill this gap, we introduce the MLUBench, a large-scale and comprehensive benchmark featuring 127 entities across 9 classes under lifelong unlearning requests. We perform extensive experiments using MLUBench and reveal that existing unlearning methods suffer from severe, cumulative degradation. More critically, we further identify the unique challenge of this problem: unlike in unimodal models, MLLM lifelong unlearning is constrained by the need to preserve multimodal alignment. Continually unlearning from one modality could degrade the entire model. To alleviate this challenge, we propose LUMoE, an effective method. Experiments demonstrate that LUMoE significantly mitigates the degradation problem faced by baselines. The source code and the MLUBench dataset are open-sourced in https://github.com/lihe-maxsize/Lifelong_Unlearning_main.

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08.
arXiv (quant-ph) 2026-06-15

Efimov Effect in Ultracold Microwave-Shielded Polar Molecules

Authors:
Shayamal Singh↗Chris H. Greene↗

arXiv:2602.21433v2 Announce Type: replace-cross Abstract: A quantum-mechanical description is presented for the three-body physics of shielded dipolar molecules, including a prediction of observable Efimov physics. Despite the anisotropic and long-range nature of the interaction, shielding enables a regime in which universality emerges already at the two-body level and extends to the three-body sector, where Efimov physics emerges. On the negative side of the scattering-length resonance, computed trimer binding energies display the characteristic scaling expected for Efimov resonances. Finally, the sudden approximation can be used to create trimer bound states, starting from positive energy trap states as a way to create or detect these molecular trimers. Moreover, the three-body parameter expressed in dipolar units is found to be universal.

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09.
PLOS Medicine 2026-06-23

Comparisons of core component delivery in cardiac rehabilitation programs by country income classification and decade based on the 2025 Global Audit Update: A survey study

Authors:
Gabriela Lima de Melo Ghisi↗

by Gabriela Lima de Melo Ghisi, Rachael P. Carson, Karam Turk Adawi, Rongjing Ding, Warner M. Mampuya, Mariya P. Jiandani, Jimena Martinez, Monserrat Cruz Rivero, Claudia V. Anchique, Dinah L. van Schalkwijk, Jonathan Gallagher, Buket Akinci, Dion Candelaria, Jirapa Champaiboon, Daniel F. Quesada-Chaves, Tone M. Norekvål, Iwona Szadkowska, Borut Jug, Evangelia Kouidi, Marta Supervia, Won-Seok Kim, Chamila Mettananda, Lilian Mbau, Gulsim T. Aimakova, Sherry L. Grace, on behalf of the ICCPR Global Cardiac Rehabilitation Audit Update Investigators Background Cardiovascular disease (CVD) remains a leading global health burden. Cardiac rehabilitation (CR) is essential to reducing morbidity and improving patient outcomes. Since the COVID-19 pandemic, CR delivery worldwide has evolved, yet these changes have not been systematically charactemkjrized. The objective of this study was to characterize globally: (1) the delivery of core CR components, including risk factors assessed, patient education practices, and program resources; (2) differences in these elements by country income classification and relative to the initial 2016 Global CR Audit. Methods and findings A cross-sectional Audit update was conducted. Program-level data were collected from May 1st to September 1st 2025 using a REDCap survey adapted from previous Audits. Eligible respondents were leads of phase II/post-discharge CR programs providing at least an initial assessment, structured aerobic exercise, and ≥1 additional core component. ICCPR associations and local leaders supported program identification. Main outcomes were core components delivered (10 assessed), risk factors assessed (14 assessed), patient education dose (hours/patient/program), and program resources (17 assessed). Generalized linear mixed models (GLMM) tested differences by income classification and (when applicable) changes since 2016. Of 7,025 programs identified globally, 1,505 (62% median country response rate) initiated a survey from 90/113 (80%) countries with CR. The median number of core components offered was 8/program (p25, p75 = 6, 10), with upper-middle income countries offering significantly more components overall (median = 9), and also high-income countries offering more than low-income countries (8 versus 6, p 

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10.
arXiv (CS.LG) 2026-06-17

Decision-Driven Geosteering Under Uncertainty: A Unified Framework for Sequential Decision Optimization

Authors:
Hibat Errahmen Djecta↗Sergey Alyaev↗Kristian Fossum↗Reidar B. Bratvold↗Ressi Bonti Muhammad↗Apoorv Srivastava↗

arXiv:2606.17331v1 Announce Type: new Abstract: Geosteering requires navigating a well trajectory through an unknown geological configuration, while sequentially updating decisions based on indirect measurements acquired during drilling. This work presents an uncertainty-aware geosteering framework that tightly integrates particle filtering for probabilistic subsurface interpretation with value-based reinforcement learning for sequential decision-making. Geological uncertainty ahead of the drill bit is represented explicitly through a particle filter (PF), enabling belief-informed control rather than deterministic trajectory correction. The framework couples PF belief updates with belief-informed decision policies and evaluates three decision-making options that operate under identical uncertainty representations: an interpretable Approximate Dynamic Programming (ADP) scheme, a Deep Q-learning baseline, and a Dual Deep Reinforcement Learning (Dual DRL) architecture trained with a target Q-network scheme for stability, using a dueling (value/advantage) decomposition for Q-value parameterization. Beyond final placement performance, we assess policy behavior using stability-oriented metrics that quantify steering smoothness over time, providing additional operational insight into how decision policies respond as uncertainty evolves. The framework is integrated with an API for validation within an industrial geosteering simulator under realistic measurement noise and drilling constraints. Using identical geological realizations, operational limits, and reward definitions across methods, the experiments provide a controlled and high-fidelity evaluation of how alternative decision policies behave throughout the drilling process, rather than evaluating performance solely from the final well trajectory.

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11.
arXiv (CS.AI) 2026-06-19

PrototypeNAS: Rapid Design of Deep Neural Networks for Microcontroller Units

Authors:
Mark Deutel↗Simon Geis↗Axel Plinge↗

arXiv:2603.15106v2 Announce Type: replace Abstract: Enabling efficient deep neural network (DNN) inference on edge devices with different hardware constraints is a challenging task that typically requires DNN architectures to be specialized for each device separately. To avoid the huge manual effort, one can use neural architecture search (NAS). However, many existing NAS methods are resource-intensive and time-consuming because they require the training of many different DNNs from scratch. Furthermore, they do not take the resource constraints of the target system into account. To address these shortcomings, we propose PrototypeNAS, a zero-shot NAS method to accelerate and automate the selection, compression, and specialization of DNNs to different target microcontroller units (MCUs). We propose a novel three-step search method that decouples DNN design and specialization from DNN training for a given target platform. First, we present a novel search space that not only cuts out smaller DNNs from a single large architecture, but instead combines the structural optimization of multiple architecture types, as well as optimization of their pruning and quantization configurations. Second, we explore the use of an ensemble of zero-shot proxies during optimization instead of a single one. Third, we propose the use of Hypervolume subset selection to distill DNN architectures from the Pareto front of the multi-objective optimization that represent the most meaningful tradeoffs between accuracy and FLOPs. We evaluate the effectiveness of PrototypeNAS on 12 different datasets in three different tasks: image classification, time series classification, and object detection. Our results demonstrate that PrototypeNAS is able to identify DNN models within minutes that are small enough to be deployed on off-the-shelf MCUs and still achieve accuracies comparable to the performance of large DNN models.

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12.
arXiv (CS.LG) 2026-06-24

SEED: Semi-supervised Continual MalwarE Detection for Tackling ConcEpt Drift on a BuDget

Authors:
Suresh Kumar Amalapuram↗Bikraj Shresta↗Siva Ram murthy Chebiyam↗Bheemarjuna Reddy Tamma↗Sumohana S Channappayya↗

arXiv:2605.24903v2 Announce Type: replace-cross Abstract: Machine learning based malware detectors become obsolete over time due to concept drift in benign and malware applications. Recent methods rely on fully labeled data and use hierarchical contrastive loss (HCL) with active learning to improve robustness against drift by exploiting semantic structure in malware representations. However, obtaining labeled data in the security domain is difficult. Under partially labeled settings, HCL suffers significant performance degradation in detecting unseen malware, especially on datasets such as BODMAS where strong semantic structure may not exist. In this paper, we propose SEED, a semantic-structure-agnostic method for malware detection under limited supervision. SEED combines a tailored binary cross-entropy objective with semi-supervised continual learning and active learning. For partially labeled seen tasks, unlabeled samples are projected into a representation space constructed from previously seen data using singular value decomposition, and paired with suitable labeled samples to encourage representation consistency. For unseen tasks with fully unlabeled data, uncertainty is quantified using cosine distance in representation space, and the most uncertain samples are selected for analyst labeling. We evaluate SEED on both Windows and Android malware datasets. Using only 20% labeled data on seen tasks, SEED achieves average AUT improvements of 40% on BODMAS and 14% on AndroZoo for unseen malware detection compared to HCL* (the semi-supervised adaptation of HCL), while remaining competitive on APIGraph. Finally, we introduce a delayed buffer update strategy to reduce label noise propagation during replay and improve learning stability.

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13.
arXiv (CS.CV) 2026-06-24

Neural Particle Automata: Learning Self-Organizing Particle Dynamics

Authors:
Hyunsoo Kim↗Ehsan Pajouheshgar↗Sabine S\"usstrunk↗Wenzel Jakob↗Jinah Park↗

We introduce Neural Particle Automata (NPA), a Lagrangian generalization of Neural Cellular Automata (NCA) from static lattices to dynamic particle systems. Unlike classical Eulerian NCA where cells are pinned to pixels or voxels, NPA model each cell as a particle with a continuous position and internal state, both updated by a shared, learnable neural rule. This particle-based formulation yields clear individuation of cells, allows heterogeneous dynamics, and concentrates computation only on regions where activity is present. At the same time, particle systems pose challenges: neighborhoods are dynamic, and a naive implementation of local interactions scale quadratically with the number of particles. We address these challenges by replacing grid-based neighborhood perception with differentiable Smoothed Particle Hydrodynamics (SPH) operators backed by memory-efficient, CUDA-accelerated kernels, enabling scalable end-to-end training. Across tasks including morphogenesis, point-cloud classification, and particle-based texture synthesis, we show that NPA retain key NCA behaviors such as robustness and self-regeneration, while enabling new behaviors specific to particle systems. Together, these results position NPA as a compact neural model for learning self-organizing particle dynamics.

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14.
arXiv (CS.CV) 2026-06-16

Vision-Encoder Behavioral Fingerprints of Image-to-Image Generative Models: A Training-Paradigm-Driven Taxonomy of Six Commercial APIs

Authors:
Hunter Hill↗

We study six production image-to-image AI systems (gpt-image-1, Gemini 2.5 Flash Image, Flux Kontext, SDXL img2img, SD3 img2img, and Qwen Image Edit) under a content-adaptive sub-JND adversarial perturbation pipeline, scoring all outputs by frozen DINOv2 ViT-B/14 token distances against clean references. Across a 3,588-call corpus spanning COCO photographs, CelebA-HQ portraits, and AI-generated inputs, the six systems partition into two image-invariant behavioral bands on a 2D (patch_mean, ssim_clean) plane: edit-trained models (Flux Kontext, Qwen Edit, Gemini) cluster in a tight band, while T2I-base models adapted at sampling time (SDXL, SD3, gpt-image-1) cluster in a drift band.

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15.
arXiv (quant-ph) 2026-06-17

Robust Spin Splitting and Strain-Controlled Optical Response in Monolayer CrC2N4 for Valleytronic and Optoelectronic Applications

Authors:
Md. Samrat↗Vivek Chowdhury↗Sake Wang↗Ahmed Zubair↗

arXiv:2606.17329v1 Announce Type: cross Abstract: Monolayer CrC2N4 recently emerged as a promising two-dimensional semiconductor, yet its spin-orbit-coupled (SOC) physics and strain-tunable optical response remained largely unexplored. Here, we investigated the electronic, valley, charge-transfer, and optical properties of pristine and biaxially strained monolayer CrC2N4 using first-principles calculations. The monolayer exhibited a direct band gap at the K/K' valleys. SOC produced valley contrasting out-of-plane spin polarization, yielding a moderate valence band spin splitting of 51.9 meV and a small conduction band spin splitting of 1.7 meV. Orbital-resolved analysis showed that the edge states were mainly governed by Cr-d and N-p hybridization, while Bader analysis indicated polar-covalent bonding through charge transfer toward N atoms. Biaxial strain in the range of -4% to +4% tuned the band gap from 1.987 to 1.421 eV and drove an indirect-to-direct gap transition near -1% strain. Tensile strain enhanced the Berry curvature and red-shifted the optical response toward the visible-near-infrared region. These results suggested monolayer CrC2N4 as a promising platform for strain-engineered valleytronic and optoelectronic device applications.

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

Leveraging systems' non-linearity to tackle the scarcity of data in the design of Intelligent Fault Diagnosis Systems

Authors:
Giancarlo Santamato↗Andrea Mattia Garavagno↗Massimiliano Solazzi↗Antonio Frisoli↗

arXiv:2606.20323v1 Announce Type: new Abstract: Deep Transfer Learning (DTL) allows for the efficient building of Intelligent Fault Diagnosis Systems (IFDS). On the other hand, DTL methods still heavily rely on large amounts of labelled data. Obtaining such an amount of data can be challenging when dealing with machines or structures faults. This document proposes a novel approach to the design of vibration-based IFDS using DTL in condition of strong data scarcity. A periodic multi-excitation level procedure leveraging intrinsic non-linearities of real-world systems is used to produce images that can be conveniently analysed by pre-trained Convolutional Neural Networks (CNNs) to diagnose faults. A new data visualization method and its augmentation technique are proposed in this paper to tackle the typical lack of data encountered during the design of IFDS. Experimental validation on a railway pantograph structure provides effective support for the proposed method.

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17.
arXiv (quant-ph) 2026-06-15

Dose-efficient Quantum Phase Estimation in Lossy Optical Interferometry

Authors:
Qilin Yu↗Ben Wang↗Kaimin Zheng↗Minghao Mi↗Hui Li↗Lijian Zhang↗

arXiv:2606.14254v1 Announce Type: new Abstract: Optical interferometry is a cornerstone technique for precise phase measurements across various fields. In many applications, for example, biological imaging, it often necessitates stringent limits on light intensity to prevent adverse effects on light-sensitive samples, a condition known as dose-limited regimes. Maximizing the precision per dose is therefore crucial. In quantum metrology, quantum correlations enable high precision in phase estimation while adhering to dose constraints. Nevertheless, photon loss, including absorption by a sample, substantially diminishes the benefits of quantum enhancement in interferometry. In this work, we experimentally investigate a dose-efficient approach to quantum phase estimation using sequential strategies in the presence of loss. Performance of sequential strategies with and without control is evaluated through quantum Fisher information (QFI) per dose. Experimental results show that both sequential strategies exceed the classical limit and outperform the parallel strategy using unbalanced N00N states. Notably, the control-enhanced sequential strategy attains superior QFI per dose, approaching the quantum limit. These results highlight the promise of sequential strategy for imaging and sensing in resource-constrained scenarios, marking a significant step toward practical and efficient quantum metrology in lossy environments.

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18.
bioRxiv (Bioinfo) 2026-06-11

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

Authors:
Chain↗Ghaffari↗Belakaria↗Sheehan↗J. P↗Irani↗Wu↗C.-Y↗Kim↗Engelhardt↗B. E↗Gitai↗…

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.

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19.
arXiv (CS.LG) 2026-06-12

Revisiting Neural Processes via Fourier Transform and Volterra Series

Authors:
Peiman Mohseni↗Nick Duffield↗Raymond K. W. Wong↗

arXiv:2606.01172v2 Announce Type: replace Abstract: Modeling unknown latent functions from finite, irregularly sampled measurements is a recurring challenge across science and engineering. Neural processes (NPs), a family of probabilistic functional models, are promising solutions – especially when endowed with domain-specific symmetries like translation equivariance, which improve sample efficiency and generalization. Yet existing translation-equivariant NPs face two limitations: (i) they stack generic components with non-linearities, obscuring the induced function class and limiting interpretability; and (ii) convolutional designs rely on kernels with local receptive fields and require dense uniform input grids, while attention-based methods avoid these issues but scale quadratically with the number of observations. We address both with two contributions. First, using the Volterra expansion, we characterize continuous translation-equivariant operators as sums of higher-order convolutions, yielding analytical transparency while admitting efficient approximation by first-order convolutions. Second, we introduce set Fourier convolutions (SFConvs), a frequency-domain parameterization that operates directly on irregularly sampled points, achieves approximately global receptive fields, and scales linearly in the number of observations. Building on these ideas, we propose two conditional NPs (CNPs): SFConvCNPs, which stack SFConv blocks with non-linearities, and SFVConvCNPs, which integrate the Volterra formulation. Experiments on synthetic and real-world datasets demonstrate our methods' efficacy against state-of-the-art baselines.

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

On Surjectivity of Neural Networks: Can you elicit any behavior from your model?

Authors:
Haozhe Jiang↗Nika Haghtalab↗

arXiv:2508.19445v3 Announce Type: replace Abstract: Given a trained neural network, can any specified output be generated by some input? Equivalently, does the network correspond to a function that is surjective? In generative models, surjectivity implies that any output, including harmful or undesirable content, can in principle be generated by the networks, raising concerns about model safety and jailbreak vulnerabilities. In this paper, we prove that many fundamental building blocks of modern neural architectures, such as networks with pre-layer normalization and linear-attention modules, are almost always surjective. As corollaries, widely used generative frameworks, including GPT-style transformers and diffusion models with deterministic ODE solvers, admit inverse mappings for arbitrary outputs. By studying surjectivity of these modern and commonly used neural architectures, we contribute a formalism that sheds light on their unavoidable vulnerability to a broad class of adversarial attacks.

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21.
arXiv (CS.CL) 2026-06-11

Fast Speech Foundation Model Distillation Using Interleaved Stacking

Authors:
Eungbeom Kim↗Kyogu Lee↗

Distilling a large speech foundation model (SFM) into an efficient student model has been successfully applied to low-resource environments. Although distillation reduces inference latency, it requires an additional student model training. However, the training efficiency of SFM distillation remains underexplored. In this work, we explore training acceleration of SFM distillation to speed up model deployment. We examine the potential of stacking, in which the model depth is progressively increased through training until the target model depth is reached. While existing stacking methods improve training speed, they suffer from performance degradation. To handle this limitation, we propose interleaved stacking, a novel stacking method that consistently preserves layer position throughout the stacking process. This property is particularly critical in SFMs, in which each layer encodes distinct layer-specific knowledge. We validate the effectiveness of the proposed method on SUPERB.

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22.
arXiv (CS.AI) 2026-06-19

ORAgentBench: Can LLM Agents Solve Challenging Operations Research Tasks End to End?

Authors:
Jiajun Li↗Mingshu Cai↗Yixuan Li↗Yu Ding↗Ran Hou↗Guanyu Nie↗Xiongwei Han↗Wanyuan Wang↗

arXiv:2606.19787v1 Announce Type: new Abstract: Large language models are increasingly deployed as autonomous agents for multi-step tasks in executable environments, yet their ability to perform realistic operations research (OR) work remains unclear. Existing OR evaluations often decouple modeling from solving, rely on pre-formalized or text-only instances, and rarely test the full workflow from operational artifacts to validated decisions. In this work, we introduce ORAgentBench, an execution-grounded benchmark for evaluating autonomous agents on challenging end-to-end operations research tasks. It contains 107 human-reviewed tasks across diverse operational scenarios, each packaged in an isolated environment with a natural-language brief, multi-file data, configuration artifacts, and a required submission schema. Agents must write and run solution code, and their submissions are evaluated by hidden validators for schema validity, hard-constraint feasibility, and normalized objective quality. Experiments with fourteen frontier agent-model configurations show that current agents remain far from reliable OR practice. The best agent passes only 35.51% of all tasks and 20.59% of hard tasks, and many feasible submissions still fall below the required quality threshold. Failure analysis further shows that errors are dominated by strategic weaknesses, including missed operational rules, brittle formulations, weak feasible-solution construction, and insufficient solution improvement. OR-specific procedural skills increase hard-task feasibility, but do not reliably improve solution quality or pass rate. These results suggest that progress in OR agents requires moving beyond plausible optimization code toward dependable, high-quality operational decision-making.

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23.
arXiv (CS.LG) 2026-06-12

Design Criteria for SGD Preconditioners: Local Conditioning, Noise Floors, and Basin Stability

Authors:
Mitchell Scott↗Tianshi Xu↗Ziyuan Tang↗Alexandra Pichette-Emmons↗Qiang Ye↗Yousef Saad↗Yuanzhe Xi↗

arXiv:2511.19716v2 Announce Type: replace-cross Abstract: Stochastic Gradient Descent (SGD) often slows in the late stage of training due to anisotropic curvature and gradient noise. We analyze preconditioned SGD in the geometry induced by a symmetric positive definite matrix $\mathbf{M}$, deriving bounds in which both the convergence rate and the stochastic noise floor are governed by $\mathbf{M}$-dependent quantities: the rate through an effective condition number in the $\mathbf{M}$-metric, and the floor through the product of that condition number and the preconditioned noise level. For nonconvex objectives, we establish a preconditioner-dependent basin-stability guarantee: when smoothness and basin size are measured in the $\mathbf{M}$-norm, the probability that the iterates remain in a well-behaved local region admits an explicit lower bound. This perspective is particularly relevant in Scientific Machine Learning (SciML), where achieving small training loss under stochastic updates is closely tied to physical fidelity, numerical stability, and constraint satisfaction. The framework applies to both diagonal/adaptive and curvature-aware preconditioners and yields a simple design principle: choose $\mathbf{M}$ to improve local conditioning while attenuating noise. Experiments on a quadratic diagnostic and three SciML benchmarks validate the predicted rate-floor behavior.

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24.
medRxiv (Medicine) 2026-06-16

Recurrence After Hepatic Hydatid Cyst Surgery: Scolicidal Agent Application Technique and the Effect of Cystopiliary Fistula

Authors:
Erdogan↗Kol Özbay↗Özbay↗M. A↗

Objective: This study aimed to evaluate long-term outcomes in patients who underwent surgical treatment for hepatic hydatid cyst (HCC) disease and, in particular, to investigate the effect of scolicidal agent (SA) application method and the presence of cystobiliary fistula (CBF) on the development of recurrence. Materials and Methods: This single-center, retrospective study included 197 patients who underwent surgical treatment for HCC disease. Hypertonic saline was used as SA in all patients and was classified as intracystic or pericystic application according to the application method. The presence of CBF was evaluated according to intraoperative and postoperative findings. Patients were followed for 86 months, and the development of recurrence was identified by radiological methods. Comparisons were made between the groups with and without recurrence in terms of SA application method and the presence of CBF. Results: The median age of the patients was 38 years, and the median follow-up period was 86 months. SA application was performed into the cyst in 51.3% of the patients and around the cyst in 48.7%. The presence of CBF was detected in 49.7% of the patients. No statistically significant difference was found between the recurrent and non-recurrent groups in terms of SA application method (p = 0.344). Similarly, no significant relationship was found between the presence of CBF and the development of recurrence (p = 0.721). Conclusion: This study showed that the SA application method and the presence of CBF are not determinants of recurrence in HCC disease. It is thought that recurrence rates can be kept low with appropriate surgical technique and effective biliary tract management.

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25.
arXiv (quant-ph) 2026-06-19

Propagating Collective Spin-valley Modes in Twisted WSe2

Authors:
Richen Xiong↗Yi Guo↗Chenxin Qin↗Taige Wang↗Fanzhao Yin↗Samuel L. Brantly↗Youngjoon Choi↗Junhang Qi↗Jinfei Zhou↗Zihan Zhang↗Melike Erdi↗Kenji Watanabe↗…

arXiv:2507.18770v2 Announce Type: replace-cross Abstract: The emergence of neutral collective modes is a hallmark of correlated quantum phases but is often challenging to probe experimentally. In two-dimensional flatband systems, charge responses have been intensively investigated yet neutral excitations remain largely unexplored. In particular, intervalley coherent state (IVC) features a neutral Goldstone mode due to spontaneously broken valley U(1) symmetry. While IVC state has been proposed as a unifying theme across graphene and semiconductor based systems, its defining feature, the neutral Goldstone mode, remains elusive in experiment. Here we investigate space and time resolved transport of neutral modes in twisted WSe2 moire superlattices through a novel ultrafast imaging technique. We uncover two new propagating collective modes with very different velocities, which emerge near the van Hove singularity (VHS) in both intermediate (3.5 to 4 degree) and large (around 5 degree) angle twisted WSe2. The fast-propagating mode has a large speed of about 3 km/s and is consistent with a Goldstone mode for an IVC state, while the slow-moving mode is likely a gapped amplitude mode. They can be understood as the spin-valley analogues of collective modes of a superfluid, whose propagation is imaged for the first time in a condensed matter system. Our study demonstrates a powerful new approach for probing charge-neutral modes in quantum materials and offers key insights into the interplay between charge and spin-valley physics in moire superlattices.

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