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01.
medRxiv (Medicine) 2026-06-15

Automated AI-Based Ventricular Subcompartment Segmentation and Volumetry in Idiopathic Normal Pressure Hydrocephalus

Purpose In idiopathic normal pressure hydrocephalus (iNPH), longitudinal monitoring of ventricular size is important for diagnosis and treatment follow-up. This study aimed to validate a fully automated AI model for CT ventricular volumetry with subcompartments and to compare AI-derived volume changes with routine radiology assessments. Methods This retrospective, single-center study included 88 patients with iNPH and 456 non-contrast-enhanced head CT examinations. The model was trained on 38 manually labeled CT scans with 12 ventricular subcompartments. Outcomes included segmentation accuracy, correspondence between AI-derived longitudinal ventricular volume changes and radiology report categories (decreased, unchanged, increased), radiologist detection thresholds for ventricular change, and paired pre- and postoperative volume changes in 22 patients with ventriculoperitoneal shunt. Results Mean segmentation accuracy was high (Dice, 0.83). 91% of 100 segmentations were rated as excellent by an expert neuroradiologist. AI-derived ventricular volume changes corresponded well to radiology report categories (median total ventricular volume changes of -17% in cases reported as decreased, 0% in unchanged cases, and +22% in increased cases; all p < 0.001). Radiologists reported ventricular volume change in 50% of cases at an AI-measured relative volume change of +/-6%, and in 90% of cases at +21% for enlargement and -18% for decrease. After shunt placement, ventricular volume decreased by -8% (median), with the largest relative reductions observed in the right temporal and occipital horns. Conclusions Automated AI-based ventricular segmentation on CT enables accurate and reproducible assessment of ventricular volume changes in iNPH and complements routine radiological evaluation for longitudinal and postoperative monitoring.

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

DIRECT: When and Where Should You Allocate Test-Time Compute in Embodied Planners?

Vision-Language Models (VLMs) are increasingly deployed as high-level planners for embodied agents, with an emerging strategy of scaling test-time compute to improve capability. However, we observe that doing so increases latency, token usage, and FLOPs while yielding uneven, often diminishing gains in downstream success, limiting where embodied agents can be deployed. We argue that choosing when and where to spend test-time compute is central to bringing frontier performance to the real world. We introduce DIRECT, a routing framework that uses multimodal scene context to allocate compute per prompt, improving the success–cost Pareto frontier over fixed model selection. Across three dominant scaling axes, namely chain-of-thought depth, model size, and memory history, our experiments on VLABench and RoboMME show that test-time compute is not a uniform lever: different axes yield qualitatively distinct capability gains. We validate these insights on a physical Franka arm in a DROID setup spanning zero-shot manipulation and long-horizon chaining, where our router matches or exceeds a stronger model's success rate at up to 65% lower average latency. Ultimately, our results show that naively scaling test-time compute is wasteful, and that DIRECT can provide frontier-level embodied planning in robotic systems at a fraction of the cost. Project page can be found at jadee-dao.github.io/direct/.

03.
arXiv (CS.LG) 2026-06-16

Bridging data-driven priors via the score function for posterior sampling – Comparative review and experimental study

arXiv:2606.14800v1 Announce Type: cross Abstract: This paper reviews how a diverse set of popular data-driven priors commonly used in Bayesian inverse problems can be unified through their respective score functions. By framing these priors under this common perspective, we show that they can benefit from their straightfoward and effective integration into a recently proposed sampling algorithm. The applicability of this common framework is illustrated by considering several data-driven priors, namely regularization-by-denoising, normalizing flow-based priors, score-based generative models, and convex-ridge regularizers. For these four particular priors, the performance of the method is evaluated when conducting image inpainting and single image super-resolution. These results, as well as those obtained when restoring real images acquired in a geological context, demonstrate the efficiency of the method. This unified framework proves versatile enough to handle any posterior distribution defined by a broad class of score function-based priors, beyond the specific cases considered in this paper.

04.
bioRxiv (Bioinfo) 2026-06-16

Integrative Transfer Network: Deep Transfer Learning Across Populations and Prediction Targets

Authors:

Large-scale clinical and biomedical datasets increasingly contain both diverse subgroup attributes (e.g., demographic or clinical subgroups) and multiple prediction targets. Although various machine learning approaches can address subgroup differences or multi-target prediction, they often consider these aspects independently rather than jointly. To more effectively capture the shared and subgroup-specific information in such complex datasets, we propose the Integrative Transfer Network (ITN), a deep neural network designed to leverage data across subgroups and multiple related outcomes simultaneously. In extensive experiments, including time-to-event and classification tasks where demographic subgroups and multiple disease endpoints are prevalent, ITN demonstrates consistent improvements in subgroup-specific prediction by borrowing strength from other subgroups and outcomes. We envision ITN as a unified framework for learning from heterogeneous datasets where subgroup-specific insights are critical.

05.
arXiv (quant-ph) 2026-06-15

Tantalum as a base material for superconducting integrated circuits

arXiv:2606.13750v1 Announce Type: new Abstract: The performance of superconducting integrated circuits for quantum applications is fundamentally limited by material-related losses. Tantalum, as an emerging material for next-generation quantum circuits, has attracted considerable attention in recent years after demonstrating breakthrough performance in both superconducting microwave resonators and qubits. Concurrently, a growing body of work is devoted to the operation of tantalum-based circuits and related fabrication techniques. This interest is further stimulated by tantalum thin films polymorphism resulting in a variety of its crystalline structure, superconducting properties, coherence, etc. Furthermore, tantalum circuits exhibit distinctive features in cryogenic experiments, which have not been observed in aluminum- or niobium-based ones. In this review, we summarize the recent research of tantalum thin films growth and phase selection mechanisms on various substrates, key aspects of fabrication and performance of superconducting circuit, including a material first-principles theoretical study. In conclusion, we address a number of open issues, including the role of \b{eta}-phase impurities, the effect of hydrofluoric acid solutions on chain characteristics, and the anomalous behavior of {\alpha}-tantalum chains at cryogenic temperatures.

06.
arXiv (CS.CL) 2026-06-24

Meet UD_Czech-PDTC: A Large and Genre-Rich Treebank in Universal Dependencies

Czech has been part of Universal Dependencies since its first release in 2015. It has also been one of the best represented languages, with the Prague Dependency Treebank being order of magnitude larger than most other UD treebanks. More recently, three other datasets from the Prague family were added and the annotations thoroughly revisited, forming the "Prague Dependency Treebank-Consolidated" (PDT-C). In comparison to the original PDT, PDT-C is more than twice as large, but it is also much more diverse in terms of genres and domains. In this paper, we describe the conversion of the new resource to Universal Dependencies. While the two annotation schemes are relatively similar at the first sight, there are numerous small differences in topology of the dependency structures and in granularity of the POS and relation type inventories. We demonstrate a selection of such differences on examples, discuss the diverging motivations, as well as ways to overcome the differences during conversion. We argue that while PDT is less "universal" and more tightly bound to one language, its multi-layer annotation is rich and provides all information needed for basic UD trees, and much more.

07.
arXiv (CS.AI) 2026-06-15

MA-ProofBench: A Two-Tiered Evaluation of LLMs for Theorem Proving in Mathematical Analysis

arXiv:2606.13782v1 Announce Type: new Abstract: Large Language Models (LLMs) have made notable progress in automated theorem proving, yet existing formal benchmarks remain limited in both mathematical coverage and difficulty. Most are concentrated in areas that are easier to formalize, such as algebra and elementary number theory, and provide limited coverage of subfields that require deeper reasoning, including mathematical analysis. To address this gap, we introduce MA-ProofBench, to the best of our knowledge, the first formal theorem-proving benchmark dedicated to Mathematical Analysis. The benchmark contains 200 formalized theorems covering 6 core topics and 27 subcategories, including measure and integration theory, complex analysis, and functional analysis. The problems are divided into two difficulty levels, an undergraduate level (Level I, 100 problems) and a Ph.D. qualifying level (Level II, 100 problems), to evaluate how well LLMs perform formal reasoning at different mathematical depths. Each problem is constructed through a human-led, LLM-assisted formalization pipeline followed by independent expert review, ensuring that the formal statements remain faithful to the original mathematics. We evaluate a range of recent general-purpose reasoning models and formal theorem provers on MA-ProofBench. However, most models perform poorly: even the best-performing model, GPT-5.5, achieves only 16% Pass@8 on Level I and 5% on Level II, while most models stay close to 0% on Level II. Further analysis identifies Mathlib hallucinations and incomplete proofs as the two dominant failure modes, while an evaluation on the natural-language version of the benchmark exposes a clear gap between informal and formal reasoning. MA-ProofBench is intended to serve as a reliable reference for tracking progress in formal mathematical reasoning in advanced domains.

08.
arXiv (CS.CV) 2026-06-11

AerialClaw: An Open-Source Framework for LLM-Driven Autonomous Aerial Agents

Unmanned aerial vehicles (UAVs) are increasingly used in inspection, search and rescue, environmental monitoring, and emergency response. However, most UAV applications still rely on pre-defined command sequences or task-specific pipelines, where developers manually connect perception, planning, flight control, simulation, logging, and safety modules. This limits the flexibility, reproducibility, and extensibility of autonomous aerial systems. This paper presents AerialClaw, an open-source software framework that enables UAVs to operate as decision-making aerial agents rather than merely command-following platforms. Given a natural-language mission, AerialClaw allows an LLM-based agent to understand the task, maintain context, invoke executable aerial skills, observe perception and runtime feedback, and iteratively update its decisions in a closed loop. The framework adopts a modular brain-skill-runtime architecture, combining hard skills for atomic UAV operations, Markdown-based soft skills for reusable task strategies, document-driven agent state and capability boundaries, memory-driven reflection, safety-oriented runtime validation, and platform-agnostic execution adapters. AerialClaw supports lightweight mock execution, PX4 SITL with Gazebo, and AirSim-based simulation, together with a web console, pluggable model backends, example missions, simulation assets, and staged deployment scripts. By combining standardized aerial skills, document-driven agent state, memory, and closed-loop LLM decision-making, AerialClaw provides a reproducible and extensible open-source framework for building UAV systems that can interpret missions, make decisions, execute skills, and adapt their behavior from feedback.

09.
arXiv (CS.LG) 2026-06-24

RE4: Transformation-aware Imitation of Object Interactions Using Manipulation Modes

arXiv:2606.24403v1 Announce Type: cross Abstract: Object interaction tasks have been a focus of advances in imitation learning. End-to-end methods, dominated by diffusion and flow-based variants have shown leaps in performance while sacrificing interpretability. Object-centric and pose-informed variants have had a role in learning from demonstration in manipulation tasks. In this paper, we revisit a few modern imitation learning benchmarks for object interactions, with the aim of composing a framework that repurposes principled theories of manipulation, preserving both performance and interpretability. For image observations, lightweight training is proposed for model-free pose estimation of the target object, using self-supervision over the demonstration data available for imitation learning. This information is then used to inform a manipulation mode-aware retrieval of a demonstration, a mode-aware transformation, a replan step that connects to the retrieval point while preserving mode constraints, and finally rolling out the transformed demonstration. These compose four key steps of the proposed RE4 framework, evaluated over state-based and image-based benchmarks in Push-T and Robomimic. An adversarial benchmark that evaluates sparse data regions of image-based Push-T showcases the robustness, further bolstered by indications from low-data regime experiments. The current work shows promise in using simple interpretable building blocks to learn manipulation skills.

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

When Lower Privileges Suffice: Investigating Over-Privileged Tool Selection in LLM Agents

As LLM agents increasingly select tools autonomously, their choices among tools with different privileges become safety-relevant. However, prior tool-selection studies focus on safety-agnostic metadata preferences, leaving privilege-sensitive choices underexplored. To address this gap, we study over-privileged tool selection, in which an agent selects or escalates to a higher-privilege tool despite a sufficient lower-privilege alternative. We introduce ToolPrivBench to evaluate whether agents choose higher-privilege tools despite sufficient lower-privilege alternatives, measuring both initial selection and escalation after transient tool failures. Across eight domains and five recurring risk patterns, we find that over-privileged tool selection is common among mainstream LLM agents and is further amplified by transient failures. We further find that general safety alignment does not reliably transfer to least-privilege tool choice, while prompt-level controls provide only limited mitigation under transient failures. We therefore introduce a privilege-aware post-training defense that teaches agents to prefer sufficient lower-privilege tools and escalate only when necessary. Our mitigation experiments show that this defense substantially reduces unnecessary high-privilege tool use while preserving general capabilities.

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

XPR: An Extensible Cross-Platform Point-Based Differentiable Renderer

Point-based differentiable rendering underpins modern 3D reconstruction, novel-view synthesis, and learning-based graphics pipelines, but developing new rendering methods often requires extensive low-level implementation, hardware-specific kernels, and manually written backward passes. This limits rapid prototyping, reproducibility, exploration, and deployment, especially across diverse hardware platforms. This paper presents XPR, an extensible cross-platform framework for point-based differentiable rendering. XPR introduces a high-level programming interface that separates method-specific logic from the shared rendering pipeline, allowing users to implement new methods in a few lines of code. Its pipeline decomposes rendering into modular, statically shaped parallel operations that can be lowered by a cross-platform compiler to GPUs, TPUs, CPUs, and other ML accelerators. We demonstrate implementations of 3DGS, 3DGUT, and LinPrim, with only a few 100s lines of Python code, each of which can be compiled to a range of hardware platforms with the XLA compiler. These results show that XPR enables fast experimentation and portable execution for emerging point-based differentiable rendering systems.

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

LemonHarness Technical Report

arXiv:2606.24311v1 Announce Type: new Abstract: As large language model (LLM) agents are applied to longer tasks, they increasingly modify workspace state across multiple rounds of iteration. However, agents typically observe only tool outputs and log fragments, while the actual state changes occur in the file system. Without explicit workspace boundaries, state-changing operations such as file writes and temporary artifact generation may scatter changes across paths. Over time, these weakly constrained changes accumulate, making states such as modified files difficult to track. This paper presents LemonHarness, an integrated execution framework for long-horizon agents. LemonHarness establishes an explicit execution boundary by constraining state-changing operations within a clearly defined workspace and bringing model invocation, tool execution, and rule knowledge within a single controlled boundary. State-changing operations, including file writes, dependency installation, and temporary artifact creation, are executed through structured tool interfaces, with execution feedback recorded as observations available to subsequent model decisions. The system also introduces a reusable rule knowledge base, which turns recurring execution rules and acceptance criteria into runtime knowledge. LemonHarness further adds a time-aware execution mechanism that exposes elapsed and remaining budget to the model, so it can rebalance exploration, implementation, and validation effort as time pressure shifts and avoid timeouts from long waits or excessive verification. On Terminal-Bench 2.0, LemonHarness_GPT-5.3-CodeX reached 84.49% accuracy over 445 trials; pairing the same framework with the stronger GPT-5.5 backbone raised the average accuracy to 86.52% across five jobs. The results suggest that a unified runtime boundary, callable rule knowledge, and time-aware execution can improve the stability of long-horizon agent execution.

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

Mutual Distillation of Dual-Foundation Models for Semi-Supervised PET/CT Segmentation

Organ segmentation from PET/CT is critical for quantitative analysis and radiotherapy planning in oncology. To ease the high annotation cost of PET/CT segmentation, semi-supervised learning (SSL) provides a practical and effective solution for developing deep models with limited labeled data. Recent developments in visual foundation models have demonstrated remarkable adaptability with improved efficiency. In this work, we propose a mutual distillation framework that seamlessly exploits both structural and functional foundation models, which act as modality-specific generalists for distilling knowledge from structural CT and metabolic PET imaging. By bridging the gap between the task-specific precision of student models and the segmentation priors of generalist foundation models, we propose MuDuo, a mutual distillation framework that synergistically leverages SAM-Med3D for CT and SegAnyPET for PET to distill their knowledge into a lightweight student network. Our approach eliminates the need for manual prompts while maximizing the utility of unlabeled data for automatic segmentation, achieving state-of-the-art performance on the AutoPET dataset with only 5 labeled cases. Our source code is available at https://github.com/Wu-beining/MuDuo.

14.
Nature (Science) 2026-06-12

‘Student Geng’ ignites research-integrity scandal in China after calling out senior academics<b> </b>

Authors:

Video blogger’s viral accusations of data manipulation in Nature journals have sparked intense debate and speedy institutional investigations. Video blogger’s viral accusations of data manipulation in Nature journals have sparked intense debate and speedy institutional investigations.

15.
medRxiv (Medicine) 2026-06-12

The Acceptability of Three Co-Created Peer Support Interventions for People Living with Leprosy Reactions in Indonesia: A Mixed-Methods Pilot Study

Background: Leprosy reactions (LR) are immune-mediated complications associated with disability, emotional distress, and social isolation. We identified a gap in affected-individual-informed interventions that aim to improve the management of LR in healthcare settings. To address this gap, we assessed the acceptability of three peer-support interventions co-created with people affected by LR in Indonesia. Methods: Using an interactive learning and action approach, we co-created peer counselling, telesupport groups, and participatory video interventions which were piloted in an urban hospital and 13 rural community clinics. A mixed-methods design was applied with interviews, focus group discussions, and pre-post assessments involving four participant groups. Data were analyzed thematically using an acceptability framework. Results: One hundred participants were enrolled, and 92 completed the pilot intervention between November 2022 and July 2023. Qualitative findings showed that all interventions were acceptable. Peer counselling provided emotional reassurance through shared experiences and was perceived as trustworthy and supportive. Perceived burdens differed by setting, with time constraints in urban facilities and geographical barriers in rural clinics. Knowledge improved significantly among participants of peer counselling and telesupport groups in rural settings. Telesupport groups facilitated connection, information exchange, and continuity of care. Digital access and literacy limited participation for some, particularly in rural areas. The participatory video was perceived as reassuring and informative. Improvements in knowledge, attitude, practices, and mental well-being domain scores were observed among urban participants, but responses in rural settings showed less change. Participants and co-implementers reported increased self-efficacy, participants confidence to perform required behaviors within peer support interventions, with effects shaped by intervention and setting. Conclusions: The three co-created peer-support interventions were acceptable for individuals with LR in diverse healthcare settings. These outcomes highlight the importance and effectiveness of selective, and context-sensitive implementation of one or more peer-support modalities.

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

Optimizing Lithium Production Decisions under Geological, Demand, and Pricing Uncertainties: A POMDP Framework for Multi-Objective Decision Making

arXiv:2606.18598v1 Announce Type: new Abstract: Decision making in lithium production is challenging, whether from an investor's perspective or a strategic production standpoint. Determining which mines to open and when to open them involves not only geological and price uncertainties, but also complexities around the choice of extraction method, from direct lithium extraction to hard rock mining. Prior work explored models of this problem and different methods to optimize mining decisions; these models did not account for uncertainty in pricing, uncertainty in demand, or different mining technologies to extract lithium. Incorporating different pricing models and extraction technology into these models enables more robust strategies for determining not only when and where to open a mine, but also which method of production to pursue. We frame the problem as a partially observable Markov decision process (POMDP) and solve using belief state planning methods to get optimal decision making. In our study, we show that POMDP solvers outperform human inspired heuristics by dynamically adapting to shifting lithium price regimes (static, linear, exponential, and stochastic) through belief state planning and explicit uncertainty management. By optimally sequencing exploration, production, and technology choice, the framework achieves higher demand fulfillment and more balanced economic environmental outcomes over the projects lifetime in all different pricing and deposit scenarios.

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

AudioX-Turbo: A Unified Framework for Efficient Anything-to-Audio Generation

Audio and music generation based on flexible multimodal control signals is a widely applicable topic, with the following key challenges: 1) a unified multimodal modeling framework, 2) large-scale, high-quality training data, and 3) the prohibitive inference cost of multi-step diffusion sampling. As such, we propose AudioX-Turbo, a unified and efficient framework for anything-to-audio generation that integrates varied multimodal conditions (i.e., text, video, and audio signals) in this work. AudioX-Turbo follows a teacher-student paradigm. The teacher AudioX-Base is built on a Multimodal Diffusion Transformer with a Multimodal Adaptive Fusion module that aligns diverse multimodal inputs for high-fidelity synthesis, and is then distilled into the few-step student AudioX-Turbo via Distribution Matching Distillation adapted to flow matching, complemented by a diffusion-based discriminator for high-quality few-step generation. To support the training of AudioX-Turbo, we construct a large-scale, high-quality dataset, IF-caps-Pro, comprising approximately 9.2M samples curated through a two-stage data collection and annotation pipeline. We benchmark AudioX-Turbo across a wide range of tasks, finding that our model achieves superior performance, especially on text-to-audio and text-to-music generation, while operating at only 4 sampling steps and requiring approximately 25x fewer function evaluations (NFE) than multi-step baselines. These results demonstrate that our method is capable of audio generation under flexible multimodal control, showing efficient and powerful instruction-following capabilities. The code and datasets will be available at https://zeyuet.github.io/AudioX-Turbo/.

18.
PLOS Computational Biology 2026-05-29

A prototype-augmented graph representation learning framework for identifying brain disorder-associated genes and facilitating drug repurposing

Authors:

by Jiafang Li, Yifei Li, Siying Lin, Jiahua Rao, Huiying Zhao Many genetic loci were identified as associated with neuropsychiatric disorders and neurodegenerative disorders by Genome-wide association studies (GWAS). How these loci impact these diseases is unclear. Advances in deep-learning approaches and multi-omics data have the potential to link GWAS findings with disease mechanisms. Here, we proposed the Multi-omics Graph Transformer Network (MOGT), a semi-supervised graph neural network that leverages graph representation learning to model biological networks derived from multi-omics data to predict disease-associated genes. MOGT outperforms the current approaches in disease gene prediction for two psychiatric disorders and three neurodegenerative/neurological diseases. High-risk genes (HRGs) for Parkinson’s disease (PD) predicted by MOGT were used to drug discovery by integrating with the CMAP database. Finally, 10 drugs were identified as potential candidates. Among them, the effect of drug UK-356618 was experimentally verified in a primary neuron model, showing that UK-356618 reversed the abnormal expression of PD-associated genes and improved the cell-level phenotypes of PD. Together, these results indicate that MOGT can be used to identify HRGs for brain disorders, and these predicted HRGs provide high-level insights into the mechanisms and treatments of brain disorders.

19.
bioRxiv (Bioinfo) 2026-06-12

A Graph-based QSAR Modeling Pipeline for Predicting In vitro PubChem Assays and In vivo Human Hepatotoxicity: Mechanistic Analysis of Caspase-3/7 Activation

Background: Caspase-3 and -7 are key effector caspases in the apoptotic pathway, a form of programmed cell death, and their activities serve as a well-established biomarker for evaluating environmental chemical toxicity and informing chemical risk assessment. Loss of mitochondrial membrane potential is a key event in the activation of Caspase-3/7 signaling and the subsequent induction of apoptosis. Therefore, simultaneous assessment of mitochondrial membrane potential and Caspase-3/7 activity enables elucidation of the mechanisms and pathways through which apoptosis is initiated. Rapid and accurate assessment of the potential toxicity of environmental chemicals and drugs remains a major challenge. Quantitative Structure Activity Relationship (QSAR) modeling have been widely used for toxicity prediction. Graph-based approaches encode compounds directly as molecular graphs, allowing structure-activity relationships to be learnt from molecular topology without the information loss in binary fingerprints. While advanced graph models such as graph transformers (GTs) have shown outstanding performance in many domains, they have not been fully leveraged in QSAR modeling on Caspase and mitochondrial toxicity. Methods: We propose a QSAR modeling pipeline that encompasses assay data preprocessing, feature representations (fingerprints and molecular graphs), and benchmarking machine learning (ML) models, including classic ML models, graph neural networks (GNNs), GTs, and their consensus ensembles. Based on in vitro Caspase and mitochondrial assays in PubChem, we applied the pipeline to predict Caspase-3/7 activation and mitochondrial membrane potential (MMP). Beyond in vitro assays, we also built in vivo QSAR modeling for FDA Drug-Induced Liver Injury (DILI) gold standard on human hepatotoxicity. Moreover, mechanistic analysis on Caspase-3/7 activation was conducted by comparing with MMP disruption to identify chemical substructures that may be responsible for dual activations. We also investigated cell-line-specific responses by identifying structural motifs that selectively induce Caspase-3/7 activation in individual cell lines.Results:Experimental evaluations show that GTs and GNNs outperformed classic ML models when the number of active compounds is large, such as MMP disruption, while classic ML models and GTs performed good for highly imbalance data with limited active compounds, such as Caspase-3/7 activation. For DILI prediction, the full consensus model achieved the highest AUC 0.69 and Graphormer had the highest F1 score 0.79, both surpassing the previous best model with AUC 0.63 and F1 0.65 with a large margin.Our mechanistic analysis shows that phenolic compounds bearing a para-hydroxyphenyl motif, as well as members of the lipophilic chain family with long alkyl chains can trigger the collapse of MMP, leading to the activation of caspases-3 and -7. Human embryonic kidney (HEK293) was the only cell line with a distinct structural motif: 1,1-dichloroethane and chlorobenzene. Human neuroblastoma (SK-N-SH) is uniquely impacted by an epoxide fragment and rat hepatoma (H-4-II-E) is uniquely impacted by a tetramethylcyclohexene motif and an acetaldehyde fragment.Conclusions:The proposed pipeline for QSAR modeling, including data preprocessing, feature representations, and incorporation of advanced graph ML approaches, is highly effective in predicting not only on Caspase-3/7 activation and membrane potential collapse, but also on FDA DILI human hetatotoxicity. As future research directions, we will leverage extra information, e.g., biological activity and findings in existing toxicity literature, and recent advances in large language models and agentic AI to further improve the predictive performance and enable a sensitive and specific framework for assessing human hepatotoxicity of environmental compounds.

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

Conformal Path Reasoning: Trustworthy Knowledge Graph Question Answering via Path-Level Calibration

Knowledge Graph Question Answering (KGQA) offers grounded, interpretable reasoning, but existing methods often fail to provide reliable coverage guarantees over retrieved answers. While Conformal Prediction (CP) offers a principled framework for producing prediction sets with statistical guarantees, prior conformal KGQA methods suffer from two critical pitfalls: violated coverage guarantees due to invalid calibration, and weak score discriminability that yields excessively large prediction sets. We propose Conformal Path Reasoning (CPR), a novel trustworthy KGQA framework built on two key innovations. First, query-level conformal calibration over path-level scores preserves exchangeability to ensure valid coverage guarantees. Second, we introduce the Residual Conformal Value Network (RCVNet), a lightweight module trained via PUCT-guided exploration to learn discriminative path-level nonconformity scores. Extensive experiments show that CPR significantly improves the Empirical Coverage Rate by 45% while reducing prediction set size by 52% on average over conformal baselines across benchmark datasets, highlighting its effectiveness for reliable conformal reasoning over knowledge graphs.

21.
arXiv (CS.CL) 2026-06-12

One Polluted Page Is Enough: Evaluating Web Content Pollution in Generative Recommenders

Search-augmented LLMs increasingly mediate everyday consumer recommendations by retrieving live web content. This creates a new risk: generative recommenders may consume polluted web content, such as fake reviews and promotional pages crafted to mislead recommendations. We ask: to what extent do search-augmented LLMs become unwitting promoters of fake products when consuming polluted retrieval results? To answer this, we introduce FORGE (Fake Online Recommendations in Generative Environments), a benchmark for measuring fake-product promotion under controlled web-content pollution. Given an upstream search result, FORGE locally rewrites real products in retrieved web pages into fake ones to simulate web-content pollution, and measures how often the LLM recommends the fake product. FORGE covers 225 real-world products across 15 categories and 5 consumer scenarios. Across 12 commercial and open-weights LLMs, all models are vulnerable: a single polluted page yields fooled rates of up to 27%, while the full top-3 replacement raises this to 73.8%. Vulnerability varies substantially across categories, increasing when models lack stable prior knowledge of the relevant products. Reasoning does not mitigate this vulnerability; instead, it often generates spurious social proof to justify false recommendations. We evaluate three defenses: skepticism prompting and consensus filtering (over model priors or cross-document evidence). Skepticism can exacerbate vulnerability, much like reasoning, while filtering risks suppressing legitimate products. We release FORGE at https://github.com/leoluolol/forge-benchmark.

22.
arXiv (CS.LG) 2026-06-17

Expanding SPHERE-JEPA: A Family of Statistical Regularizers for the Hypersphere

arXiv:2606.17603v1 Announce Type: new Abstract: In Self-Supervised Learning (SSL), preventing representation collapse by explicitly enforcing a uniform distribution on the unit hypersphere has proven to be effective. However, current frameworks typically rely on sliced statistical regularizers such as SIGReg (used in LeJEPA) and SUSReg (used in SPHERE-JEPA), which approximate this continuous objective via Monte Carlo sampling along random 1D directions. This stochasticity injects projection variance into the training gradients, destabilizing optimization, and hindering convergence. In this work, we first show that analytically integrating out these random projections natively yields a deterministic Maximum Mean Discrepancy (MMD), bypassing the variance of sliced methods. Motivated by this equivalence, we formulate full-dimensional objectives for MMD, Kernel Stein Discrepancy (KSD), and Kullback-Leibler (KL) divergence directly on the sphere to enforce a uniform distribution. To prevent spatial bias, we equip these tests with rotationally invariant kernels constructed via spectral theory, systematically evaluating two canonical families: smooth exponential decay (Heat) and strict frequency cutoff (Bandlimited) filters. Empirically, removing projection-induced noise results in more stable optimization, faster convergence, and consistent improvements over stochastic sliced regularizers on ImageNet and Galaxy10. Furthermore, we reveal that the choice of the statistical test shapes the geometry of the learned latent space: MMD and KSD favor locally clustered organization suitable for object-centric domains, whereas the continuous KDE-based KL divergence promotes fine-grained instance separation, yielding the strongest results on unclustered procedural texture retrieval.

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

NetCause: Counterfactual Learning for Root Cause Analysis in Large-Scale Networks

arXiv:2606.13543v1 Announce Type: cross Abstract: Can a learned model capture how faults propagate through a large-scale network and use this knowledge to causally attribute customer impact to its underlying root cause? Existing root cause analysis techniques often rely on static rules, correlation heuristics, or topology-local reasoning, which struggle to generalize in dynamic environments where faults propagate across complex physical and logical dependencies. We present NetCause, a self-supervised learning-based framework that models network incidents as graph-temporal processes and uses counterfactual simulation to rank candidate root causes. This approach produces an interpretable ranking of root cause hypotheses and integrates naturally with operator-defined mitigation and remediation actions. We train the model on over 1,500 incidents collected over six months from a leading cloud provider's production network and evaluate it on 31 expert-labeled incidents. NetCause consistently improves root cause ranking quality in the regime most relevant to operational decision-making, achieving a 16.1% accuracy improvement over a rule-based heuristic baseline. While training is computationally intensive, inference is lightweight, requiring only seconds of GPU runtime per incident (well below typical telemetry collection latencies).

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

Simulating Students' Java Programming Errors with Large Language Models

Understanding student errors in the programming is a cornerstone of programming education, yet obtaining a representative set of student errors for any newly designed task remains slow and costly, since authentic submissions only accumulate after extensive classroom deployment. This paper explores whether large language models (LLMs) can serve as scalable proxies for students by simulating realistic logical errors in code submissions. Using the CodeWorkout dataset of 74,000+ unique student Java submissions across 37 problems, we evaluate five LLMs under three mainstream prompting strategies: Input-Output (IO), Chain-of-Thought (CoT), and iterative Self-Refine. We assess performance along two key dimensions: diversity (the range of distinct error patterns) and alignment (alignment with authentic student mistakes), and examine how these vary by struggling level of programming tasks. Our quantitative findings reveal that while all models generate diverse errors, their alignment to human submissions diverges: Claude Sonnet 4 achieves the most balanced performance. In addition, we conducted a blinded expert annotation study (N = 401) comparing synthetic and authentic errors. This qualitative analysis confirms that the generated errors are functionally indistinguishable from authentic student errors. Moreover, higher-struggling-level problems elicit more diverse but less student-like errors. These results highlight trade-offs in using LLMs to simulate human learners and suggest design considerations for integrating synthetic errors into teachable agents, intelligent tutoring systems, and large-scale learning analytics.

25.
arXiv (CS.AI) 2026-06-16

Benign in Isolation, Harmful in Composition: Security Risks in Agent Skill Ecosystems

arXiv:2606.15242v1 Announce Type: cross Abstract: Skills are becoming the capability layer through which LLM agents turn plans into actions, but their use introduces security risks such as data leakage, unauthorized operations, and tool misuse. Existing vetting usually evaluates each skill in isolation, while real agent tasks often invoke multiple skills in a shared execution context. This creates Skill Composition Risk (SCR): a skill that appears benign alone can become harmful when its outputs, trust signals, authorization cues, or side effects influence later invocations along an activated path. We introduce SCR-Bench to evaluate this risk in controlled, sandboxed skill environments. Rather than relying only on textual intent or surface behavior, SCR-Bench records downstream state changes and path-level outcomes across composed skill executions. It contains three sub-benchmarks: SCR-CapFlow for capability-flow composition, SCR-TrustLift for trust-transfer composition, and SCR-AuthBlur for authorization-confusion composition. Across SCR-Bench, composed paths expose risks that are largely absent under isolated evaluation. In SCR-CapFlow, attack success rate reaches 33.6 percent under composition, compared with near-zero isolated baselines. In SCR-TrustLift, attack success rate exceeds 96.5 percent on four of five backends. In SCR-AuthBlur, the risky-approval rate increases by 71.8 percent relative to the L0 isolated baseline under the L1 context setting. These results show that agent skill security should be assessed at the level of activated paths rather than isolated artifacts. SCR and SCR-Bench provide a foundation for path-aware risk evaluation and defense in LLM agent skill ecosystems. Benchmark: https://github.com/saint-viperx/SCR_Bench.