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01.
arXiv (CS.AI) 2026-06-11

Generalizing Beyond Suboptimality: Offline Reinforcement Learning Learns Effective Scheduling through Random Solutions

arXiv:2509.10303v2 Announce Type: replace-cross Abstract: Online reinforcement learning (RL) approaches have demonstrated strong performance on Job Shop Scheduling (JSP) and Flexible JSP (FJSP) problems by learning scheduling policies through direct interaction with simulated environments. However, these methods often require extensive training interactions, limiting their sample efficiency and practical applicability. Motivated by this challenge, we introduce Conservative Discrete Quantile Actor-Critic (CDQAC), an offline RL algorithm that learns effective scheduling policies directly from static, suboptimal datasets. CDQAC couples a quantile-based critic with delayed policy updates to estimate the return distribution of machine-operation pairs. Extensive experiments on JSP and FJSP benchmarks demonstrate that CDQAC consistently outperforms the data-generating heuristics, surpasses state-of-the-art offline and online RL baselines, and is highly sample efficient, requiring only 1 to 5% of the original dataset to learn high-quality policies. Our analysis suggests that, in scheduling, offline RL performance is governed mainly by state-action coverage rather than the quality of individual trajectories. Scheduling couples a dense reward aligned with the makespan objective with equal-length trajectories across heuristics, enabling effective learning from a broad range of behaviors. Consistent with this observation, datasets generated by a simple random heuristic with broader coverage let it outperform policies trained on datasets produced by stronger heuristics such as Genetic Algorithms.

02.
arXiv (CS.LG) 2026-06-19

Learning universal approximations for partial differential equations with Physics-Informed Broad Learning System

arXiv:2606.19754v1 Announce Type: new Abstract: Partial differential equations (PDEs) play a central role in modeling complex physical, biological, and engineering systems. While traditional numerical solvers are robust, they often incur prohibitive computational costs due to mesh dependencies, whereas recent Physics-Informed Neural Networks (PINNs) offer a mesh-free alternative but frequently suffer from slow convergence and optimization instability. To bridge this gap, this article proposes the Physics-Informed Broad Learning System (PIBLS), a novel backpropagation-free framework that reformulates PDE solving as a direct least-squares optimization. We improved an algorithm within this framework to handle nonlinear PDEs efficiently and provide a rigorous mathematical proof establishing the universal approximation property of PIBLS for these equations. Experiments on linear and nonlinear PDEs demonstrate that PIBLS is one to three orders of magnitude faster than conventional PINNs while achieving significantly higher solution accuracy. This framework provides a computationally efficient paradigm for scientific machine learning, offering a practical, high-speed alternative for real-time simulation and design optimization tasks.

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

Ricci-Filtration: Boosting Retrieval-Augmented Generation Reranker to Query-Answer Tasks by Discrete Ricci Flow

arXiv:2606.15482v1 Announce Type: cross Abstract: Ricci flow is a curvature-guided diffusion process that deforms space by shrinking regions of high positive curvature and expanding those with negative curvature. Similarly, discrete Ricci flow on weighted graphs modifies edge weights by shrinking edges with positive Ricci curvature and stretching those with negative Ricci curvature, effectively increasing the separation between clusters. Inspired by these two cornerstone works, we propose a geometry-based RAG reranker enhancement procedure called Ricci-Filtration. By modeling the input query and initial retrieved chunks as a network, where the input query and chunks serve as nodes and embedding-based pairwise relations define an initial graph, Ricci-Filtration leverages discrete curvature and Ricci flow to evaluate the structural importance of each chunk with respect to the user query. The system first filters the initial chunks based on their geometric curvature relative to the query; then, a reranker processes the remaining chunks to enhance generative performance. We theoretically prove that normalized discrete Ricci flow can detect community structures by identifying distinct asymptotic behaviors in edge weights. This supports the removal of ``noisy'' document chunks characterized by large weights and negative Ricci curvature relative to the query node. Extensive experiments confirm that Ricci-Filtration outperforms several baseline reranking methods in accuracy, precision, recall, and F1 scores. Furthermore, ablation studies demonstrate that the Ricci-Filtration generally outperforms the baseline under various settings, highlighting the framework's robustness across different architectures.

04.
arXiv (quant-ph) 2026-06-16

Neural quantum states for entanglement depth certification from randomized Pauli measurements

arXiv:2512.13121v2 Announce Type: replace Abstract: Entanglement depth quantifies how many qubits share genuine multipartite entanglement, but certification typically relies on tailored witnesses or full tomography, both of which scale poorly with system size. We recast entanglement-depth and non-$k$-separability certification as likelihood-based model selection among neural quantum states whose architecture enforces a chosen entanglement constraint. A hierarchy of separable neural quantum states is trained on finite-shot local Pauli outcomes and compared against an unconstrained reference model trained on the same data. When all constrained models are statistically disfavored, the data certify entanglement beyond the imposed limit directly from measurement statistics, without reconstructing the density matrix. We validate the method on simulated six- and ten-qubit datasets targeting GHZ, Dicke, and Bell-pair states, and demonstrate robustness for mixed states under local noise. Finally, we discuss lightweight interpretability diagnostics derived from trained parameters that expose coarse entanglement patterns and qubit groupings directly from bitstring statistics.

05.
arXiv (CS.CL) 2026-06-11

Dummy Backdoor as a Defense: Removing Unknown Backdoors via Shared Internal Mechanisms for Generative LLMs

Backdoor attacks pose a serious threat to the safety and reliability of Large Language Models (LLMs), as they cause models to behave normally on clean inputs while producing attacker-specified responses when hidden triggers are present. Removing such unknown backdoors is particularly challenging when the defender does not know the backdoor attack types or the internal mechanisms formed through backdoor training. In this work, we propose a simple but effective backdoor removal method based on shared internal mechanisms across different backdoors. First, we show that different backdoors with the same task (attack objective) induce similar trigger-activated changes in the internal activations. Motivated by this observation, our method intentionally embeds a backdoor with a known trigger (dummy backdoor) and then removes it through further fine-tuning on dummy-triggered inputs paired with clean responses. Since the dummy backdoor and the unknown backdoor can rely on shared internal mechanisms, removing the dummy backdoor also reduces the effect of the unknown backdoor. We evaluate our method on three backdoor attack types across multiple model families. Experimental results show that our method substantially reduces the attack success rate of the unknown backdoor while preserving model utility, outperforming representative existing defense methods in both backdoor removal effectiveness and utility preservation. These findings suggest that a defender-controllable backdoor can serve as a helpful proxy for mitigating unknown backdoors in generative LLMs.

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

MorphStrata: Layer-Specific Perturbations for Generating Morphence Students in Time-Series Moving Target Defense

arXiv:2606.17435v1 Announce Type: new Abstract: Time-series forecasting models remain vulnerable to gradient-based adversarial attacks while existing defense mechanisms typically incur a trade-off in robustness for bounded response and compute cost. The problem is pronounced in Moving Target Defense where maintaining multiple randomized model instances substantially exacerbates the training overhead. In this work, we introduce MorphStrata, a student generation strategy with selective, layer-specific stochastic noise injection that extends the traditional Morphence defense. MorphStrata uses a Transformer backbone as the teacher and perturbs randomly selected architectural blocks to create structured heterogeneity across student models in response to varied data distributions and threat models. We evaluate against vanilla Transformer and Morphence backbones on a suite of benchmarks including the Jena Climate, Electricity Load Diagrams, and Appliances Energy Prediction using FGSM, BIM and PGD attacks across multiple attack strengths. Across datasets and attack regimes, the proposed ensemble maintains comparable adversarial RMSE. Specifically, for high entropy, periodic datasets as in the case of the AEP data, MorphStrata achieves the lowest RMSE across all attacks and perturbation budgets, improving over the static baseline by up to 24.11% and 97.97% under FGSM and BIM respectively at an epsilon value of 0.5 over 30 randomized trials. Targeting the layers to generate MorphStrata students accounts for less than 1% increase in train-times over the Morphence MTD baseline for most of the experiments, while accounting for double digit gains in adversarial RMSE reduction. We also observe a positive correlation between higher pairwise L2 distance (among generated students) and overall defense effectiveness. In summary, MorphStrata maintains adversarial robustness as an MTD defense at marginal cost deltas when compared to existing baselines.

07.
arXiv (math.PR) 2026-06-12

Non-commutative Law of iterated logarithm

arXiv:2509.22037v2 Announce Type: replace-cross Abstract: We prove optimal non-commutative analogues of the classical Law of Iterated Logarithm (LIL) for both martingales and sequences of independent (non-commutative) random variables. The classical martingale version was established by Stout [Sto70b] and the independent case by Hartman-Wintner [HW41]. Our approach relies on a key exponential inequality essentially due to Randrianantoanina [Ran24] that improves that from Junge and Zeng [JZ15]. It allows to derive an optimal non-commutative Stout-type LIL just as in [Zen15], from that martingale result we then deduce a non-commutative Hartman-Wintner type LIL for independent sequences of random variables.

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

Hierarchical Fine-Grained Aerial Object Detection

Fine-grained aerial object detection, driven by the intrinsic granularity of real-world object categories, is crucial for advanced scene understanding in remote sensing. Existing methods largely inherit the paradigm of coarse-grained object detection, relying solely on single-label supervision and thus struggling to distinguish model-level categories with subtle structural differences. However, for each specific model (e.g., Boeing 787), structured prior knowledge such as attributes and hierarchies offers discriminative semantics across multiple granularities. Motivated by this, we present ExpertDet, a scheme that incorporates expert-informed cues to enhance fine-grained aerial object detection. Specifically, we design Vision-aware Masked Attribute Modeling (VMAM), which aligns attribute semantics with visual structures by reconstructing randomly masked attributes from visual cues, enabling the detector to capture subtle structural distinctions. We further propose Hierarchical Visual Instance Promotion (HierVIP), which builds a visual prototype tree based on hierarchical relations and imposes taxonomy-aware constraints to preserve cross-level semantic continuity while enhancing category discrimination. Moreover, we curate a new fine-grained object detection benchmark for Precise recognition of model-specific Ships and Planes from aerial imagery, PSP, covering 106 ship classes and 30 airplane models, respectively, featuring the most extensive collection of model-specific categories among existing aerial object detection datasets to date. We benchmark state-of-the-art object detection algorithms on the PSP benchmark. Extensive evaluation demonstrates that ExpertDet consistently outperforms other fine-grained competitors across hierarchy levels. The dataset, benchmark, and code are available at https://nnnnerd.github.io/PSP-Benchmark/.

09.
arXiv (CS.AI) 2026-06-16

AgenticRec: A Recommendation-Oriented Agentic Framework with Progressive Tool-Integrated Reasoning Optimization

arXiv:2603.21613v2 Announce Type: replace-cross Abstract: Recommender agents built on Large Language Models offer a promising paradigm for personalized recommendation. However, existing agents typically suffer from a misalignment between their tool-integrated reasoning trajectories and recommendation feedback, limiting their ability to distinguish fine-grained user preferences. To address these challenges, we propose AgenticRec, an agentic recommendation framework that formulates recommendation as a tool-integrated reasoning process over a recommendation-oriented tool suite. Built upon this framework, we further develop a dedicated two-stage training paradigm tailored for recommender agents. In the first stage, we introduce Recommendation-Oriented Trajectory Activation, optimize the agentic recommendation ability under implicit feedback. In the second stage, Progressive Preference Refinement further refines the agent through bidirectional preference reasoning over self-bootstrapped hard pairs, progressively sharpening preference boundaries. Theoretical analysis and extensive experiments demonstrate the effectiveness of AgenticRec. Our code is available at https://anonymous.4open.science/r/AgenticRec-FB16.

10.
arXiv (CS.AI) 2026-06-12

WOMBET: World Model-Based Experience Transfer for Robust and Sample-efficient Reinforcement Learning

arXiv:2604.08958v3 Announce Type: replace-cross Abstract: Reinforcement learning (RL) in robotics is often limited by the cost and risk of data collection, motivating experience transfer from a source task to a target task. Offline-to-online RL leverages prior data but typically assumes a given fixed dataset and does not address how to generate reliable data for transfer. We propose World Model-Based Experience Transfer (WOMBET), a framework that jointly generates and utilizes prior data. WOMBET learns a world model in the source task and generates offline data via uncertainty-penalized planning, followed by filtering trajectories with high return and low epistemic uncertainty. It then performs online fine-tuning in the target task using adaptive sampling between offline and online data, enabling a stable transition from prior-driven initialization to task-specific adaptation. We show that the uncertainty-penalized objective provides a lower bound on the true return and derive a finite-sample error decomposition capturing distribution mismatch and approximation error. Empirically, WOMBET improves sample efficiency and final performance over strong baselines on continuous control benchmarks, demonstrating the benefit of jointly optimizing data generation and transfer.

11.
medRxiv (Medicine) 2026-06-15

VarEx: A Large Language Model Pipeline for Automated Extraction of Exposures, Outcomes, and Covariates from Epidemiologic Studies

Objective: Observational studies are essential for investigating risk factors for Alzheimer's disease and related dementias (ADRD), but inconsistent reporting and selection of covariates can contribute to residual confounding, omitted-variable bias, and reduced reproducibility. We developed and evaluated VAREX (Variable Extraction), a large language model (LLM)-based information extraction framework designed to automatically identify exposures, outcomes, and covariates from epidemiologic studies and populate structured evidence repositories. Materials and Methods: VAREX combines retrieval-augmented generation, biomedical language-model embeddings, semantic chunking, cross-encoder reranking, and prompt-engineered LLM workflows to extract epidemiologic variables from full-text biomedical articles. The framework was evaluated using a reference-standard corpus of observational studies examining blood pressure variability (BPV) and Alzheimer's disease-related dementias (ADRD), together with external validation datasets involving other exposure-outcome relationships. Extracted variables were compared with independently curated human reference standards using semantic matching and one-to-one assignment procedures. Covariates were additionally classified into ten epidemiologically relevant semantic categories. Results: In the primary BPV[->]ADRD corpus (10 studies), VAREX achieved a precision of 0.91, recall of 0.84, and F1-score of 0.87 for variable extraction. Covariate classification accuracy was 0.90, yielding a strict extraction-and-classification F1-score of 0.78. External validation datasets demonstrated comparable performance across diverse epidemiologic domains, with extraction F1-scores ranging from 0.73 to 0.85. Category-level performance was strongest for health behaviors (F1=0.96), sociodemographic variables (F1=0.90), and medication exposures (F1=0.89). Compared with published estimates of manual systematic-review effort, VAREX reduced processing time from approximately 61 minutes to 9 minutes per article, representing an 85.7% reduction in review time. Discussion: These findings demonstrate that LLM-based information extraction can accurately identify and classify epidemiologic variables across heterogeneous observational-study designs. Automated extraction enables scalable construction of structured repositories of exposures, outcomes, and covariates while substantially reducing the labor required for evidence synthesis and systematic reviews. Conclusion: VAREX provides an effective framework for automated extraction and classification of epidemiologic variables from the biomedical literature. By supporting large-scale evidence synthesis and structured knowledge resource development, VAREX may facilitate more rigorous observational research, improved confounder identification, and enhanced reproducibility in epidemiology.

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

Bimanual Robot Manipulation via Multi-Agent In-Context Learning

arXiv:2604.20348v2 Announce Type: replace-cross Abstract: Language Models (LLMs) have emerged as powerful reasoning engines for embodied control. In particular, In-Context Learning (ICL) enables off-the-shelf, text-only LLMs to predict robot actions without any task-specific training while preserving their generalization capabilities. Applying ICL to bimanual manipulation remains challenging as the high-dimensional joint action space and tight inter-arm coordination constraints rapidly overwhelm standard context windows. To address this, we introduce BiCICLe (Bimanual Coordinated In-Context Learning), the first framework that enables standard LLMs to perform few-shot bimanual manipulation without fine-tuning. BiCICLe frames bimanual control as a multi-agent leader-follower problem, decoupling the action space into sequential, conditioned single-arm predictions. Evaluated on 13 tasks from the TWIN benchmark, BiCICLe achieves 70.5% average success rate, outperforming the best training-free baseline by 6.1 percentage points and surpassing most supervised methods. We also demonstrate superior real-world performance on 3 tasks without hardware-specific retraining.

13.
arXiv (CS.CL) 2026-06-18

Simulating Hate Speech Cascades with Multi-LLM Agents: Empirical Grounding, Modeling Fidelity, and Intervention Strategies

作者:

Faithful modeling of hateful content propagation on online platforms remains an open problem for moderation research. Classical cascade models that do not explicitly represent the profile, community, and content factors associated with hateful-content propagation may yield moderation strategies that behave less effectively when deployed in real-world scenarios. Multi-agent large language model (LLM) systems can, in principle, make each reshare decision depend on the user's profile, the surrounding community, and the post's content, but it remains unclear whether this added flexibility actually reproduces real hateful cascades more faithfully than classical baselines. We study three hateful Bluesky cascades and a size-matched benign control. In the empirical Bluesky data, we found that: 97.4–99.7\% of reposters take a hostile stance; toxicity-engagement homophily is higher on the diffusion tree than on the follower graph for hateful cascades; topology is star-like for the hateful cascades (most reposts come directly from the root) versus tree-like for the benign cascade (reposts propagate through multi-hop chains). In simulation, a multi-LLM-agent simulator reproduces the stance monoculture and the toxicity-delta direction. A structured ablation identifies agent heterogeneity as the leading fidelity factor, and amplifier targeting on dense networks yields 7.5–12.9\% reduction at 5.7\% benign collateral.

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

DiRecT: Safe Diffusion-Based Planning via Receding-Horizon Denoising

arXiv:2606.15359v1 Announce Type: new Abstract: Diffusion models have emerged as powerful tools for planning and control by learning multimodal distributions over actions and trajectories. Yet reliable inference-time safety enforcement remains a key barrier to their deployment in safety-critical tasks. Existing approaches typically project each denoising iterate onto the feasible set, even though constraints are defined only on the final clean trajectory. Enforcing feasibility on noisy intermediate samples can therefore overconstrain the sampling dynamics, substantially degrading sample quality. To address this limitation, we introduce DiRecT (Diffusion-based planning via Receding-horizon denoising with Terminal constraints), a training-free algorithm for constrained sampling from diffusion models via stochastic optimal control (SOC). DiRecT enforces constraints only on the final clean sample, avoiding unnecessary restrictions on the intermediate denoising dynamics. Inspired by model predictive control, we derive a principled receding-horizon surrogate for the otherwise intractable constrained SOC formulation, yielding an efficient algorithm that cleanly separates stochastic denoising from constraint satisfaction, progressively steering samples toward feasible final trajectories without distorting the learned diffusion dynamics. Furthermore, DiRecT is highly flexible: it can leverage off-the-shelf or domain-specific optimizers, incorporate priors over environment dynamics, and optimize additional soft rewards. Extensive experiments on safe planning benchmarks demonstrate that DiRecT substantially improves deployment safety and task performance over existing diffusion-based planning baselines.

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

Automatic identification of diagnosis from hospital discharge letters via weakly supervised Natural Language Processing

Identifying patient diagnoses from hospital discharge letters is essential for large-scale cohort selection and epidemiological research, but traditional supervised approaches require extensive manual annotation, which is often impractical for large textual datasets. We present a weakly supervised Natural Language Processing (NLP) pipeline for classifying Italian discharge letters without document-level manual annotation. The method extracts diagnosis-related sentences, generates semantic embeddings using a transformer model further pre-trained on Italian medical documents, and applies a two-level clustering procedure to derive weak labels that are then used to train a document-level classifier. The approach was evaluated in a case study on bronchiolitis using 33,176 discharge letters of children admitted to 44 emergency rooms or hospitals in the Veneto Region, Italy, between 2017 and 2020. The best weakly supervised model achieved an AUROC of 77.68% ($\pm4.30\%$), an AUPRC of 73.13% ($\pm4.93\%$), and an F1-score of 78.14% ($\pm4.89\%$) against manually annotated data. Performance surpassed unsupervised baselines and approached fully supervised models, while reducing the need for manual annotation by more than 1,500 hours for a dataset of this size. Similar model rankings were observed in a secondary validation on a smaller bronchitis dataset (3,188 discharge letters, 2020-2025), where the best weakly supervised model achieved an AUPRC of 76.72% ($\pm 5.02\%$). These results suggest the potential of weakly supervised NLP methods for scalable disease identification from clinical discharge letters.

16.
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.

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

I'm Sorry Driver, I'm Afraid I Can't Do That: Appraising the Safety of LLMs within Automotive Contexts

arXiv:2606.14327v1 Announce Type: cross Abstract: This paper appraises recent frameworks within AI development to integrate LLMs into control tasks in automotive contexts from the perspective of safety assurance. This work has built upon the rapid integration of LLMs across automotive settings. However, we find that at present, these frameworks face significant challenges, limiting their efficacy in real-time safety-critical contexts. Firstly, we consider conceptual challenges, including the fact that deployers are faced with a dual challenge, wherein they must assure a model which has been developed upstream, i.e. as general-purpose tools by the large AI labs, in a downstream context, i.e. into specific vehicle architectures. Secondly, we consider concrete challenges from across existing standards. We show that there are currently both fundamental engineering constraints covered in ISO21448, such as latency, and novel LLM-specific issues, such as alignment-related issues covered in ISO/PAS8800. We ground both examples in a concrete introductory, experimental case study exploring an existing open-source repository, Talk2Drive. We present a safety argument in order to make explicit the limitations of existing solutions. Nonetheless, given that the use of LLMs in automotive contexts is being explored at a technical level and operationalised, we propose potential assurance mechanisms for LLM-related hazardous events going forward.

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

Conflict-Aware Federated Fine-Tuning of Large Language Models with Mixture-of-Experts

arXiv:2606.15625v1 Announce Type: new Abstract: The continuous scaling of large language models (LLMs) incurs prohibitive computational costs, making Mixture-of-Experts (MoE) a scalable alternative for efficient fine-tuning via sparse activation. While federated learning (FL) emerges as the paradigm for privacy-preserving collaborative optimization, integrating MoE into FL under data heterogeneity may trigger conflicting expert optimizations. Client-specific data distributions force same-indexed experts to optimize under inconsistent or even conflicting feature-label correlations. This mismatch induces destructive interference during aggregation, thus destabilizing the optimization trajectory and degrading model performance. To address this issue, we propose FC-MoE, a federated conflict-aware framework for MoE fine-tuning. It employs an importance aware weighting scheme to prioritize reliable local updates and utilizes gradient consensus projection to suppress conflicting updates, ensuring a stable global optimization path. Moreover, a local knowledge retention mechanism further preserves specialized client expertise by re-anchoring domain-specific residuals. Extensive experiments demonstrate that FC-MoE accelerates convergence and enhances both global and local model performance in non-IID federated environments.

19.
bioRxiv (Bioinfo) 2026-06-11

GeroQubit: a lightweight, honesty-first de-novo design platform for geroscience-native small molecules with calibrated uncertainty

作者:

Computational molecule generation has outpaced its own credibility. We present GeroQubit, a GPU-free de-novo design platform that organizes candidates along a target x tissue x hallmark model and reports every signal alongside its measured baseline. We treat our tissue aging-signature readout as a mechanistic structural prior that we explicitly disclose is not validated against lifespan, and we surface efficacy only through a structure-to-lifespan k-NN whose weak but real signal (leave-one-out rho ~ 0.145) is wrapped in empirically-calibrated conformal intervals (90% target, 90.3% measured coverage). On a held-out retrospective recovery of ~1,940 ChEMBL binders against decoys, the score reaches ROC-AUC 0.945 with ~20x enrichment at 1% (BEDROC 0.91) and survives a scaffold-disjoint split - yet we report that it collapses to near-random (AUC 0.62) on genuinely novel chemotypes. Molecules are assembled reaction-first, so every candidate carries a verified synthetic route and atom-level synthon provenance; ADMET is handled as a multi-objective Pareto problem. We frame the disclosed weak signals and the hard-case failures not as flaws but as the honest, decision-useful output the field's own critics demand.

20.
medRxiv (Medicine) 2026-06-18

Artificial Intelligence-informed mobile behavioural interventions to support adolescents mental health in schools: protocol for a randomised controlled trial using the MindCraft app

Background: Children and young people (CYP) are particularly affected by mental health problems. Mobile apps provide a scalable and accessible approach to adolescent mental health support, and schools are well-positioned to address multiple risk factors and deliver large-scale interventions. By combining active (self-reported) and passive (sensor-derived) data, mobile apps can model mental states and deliver context-aware support. Artificial Intelligence (AI) enables adaptive, context-aware recommendations tailored to each user. However, there is limited research on AI-based mental health interventions in community CYP. MindCraft is a mobile app designed to monitor adolescents mental health using active and passive data and provide AI-informed recommendations ("nudges"). This study aims to investigate the effectiveness of personalised AI nudges delivered through MindCraft on improving mental health outcomes among adolescents in schools in the United Kingdom. Methods: The study is a three-arm RCT using a prospective cohort of secondary school students aged 14-19. Following informed consent, participants complete a baseline online assessment at school and download MindCraft. The primary outcome is the Strengths and Difficulties Questionnaire global and subscale scores. Secondary outcomes include the Eating Disorders Diagnostic Scale, the Sleep Condition Indicator Questionnaire, the Self-Injurious Thoughts and Behaviours Interview, the Self-Efficacy Questionnaire for Children and the World Health Organisation-Five Well-Being Index. Participants are randomised to: (1) an AI-informed intervention group receiving personalised nudges, (2) an active control receiving non-personalised nudges, or (3) a control group with self-monitoring only. Participants use the app for four weeks, with follow-up at one month. Repeated-measures analyses will assess changes across time points. Discussion: We hypothesise that AI nudges will have a greater positive effect on mental health outcomes at one month than general nudges and self-monitoring. Our findings will provide key evidence on the effectiveness of personalised mobile AI recommendations for adolescents mental health and inform school-based mental health prevention and early intervention. This study will contribute evidence on the ethical, acceptable, and scalable integration of AI-enabled digital mental health tools within public health and educational systems, with implications for the design of future digital public health interventions and policies supporting their safe integration in schools.

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

Machine-learning clustering of close-in exoplanet populations: links to pebble accretion

arXiv:2606.11737v1 Announce Type: cross Abstract: Close-in exoplanets exhibit a wide range of orbital architectures and physical properties shaped by both formation conditions and migration processes. Although population-synthesis models predict distinct planetary populations, establishing a quantitative connection between observed exoplanets and synthetic populations remains challenging. We investigate the intrinsic organisation of close-in exoplanets using physically motivated dynamical parameters and connect the resulting populations to pebble-accretion formation pathways. A two-stage Gaussian mixture model (GMM) is applied to an observed sample of close-in exoplanets, performing unsupervised probabilistic clustering in a feature space dominated by dynamical descriptors of planet-star interactions. The resulting clusters are mapped onto a pebble-accretion synthetic population within a statistically motivated three-dimensional parameter space. Formation-related quantities, including gas availability, gas fraction, and ice-rock mass ratio, are then used to interpret the mapped populations. We identify statistically supported sub-populations without imposing predefined classification boundaries, including very-massive gas giants, hot giants, warm-Jupiter-dominated systems, and lower-mass giants. The mapped synthetic populations reveal systematic differences in formation timing, gas accretion, and solid growth histories. In particular, very-massive gas giants are preferentially associated with earlier formation epochs than hot-giant and warm-Jupiter-dominated populations. These results demonstrate that physically motivated machine-learning approaches can provide a statistically robust framework for linking observed exoplanet populations to theoretical planet formation pathways.

22.
arXiv (CS.CL) 2026-06-12

Trait, Not State: The Durability of Reading Identity in Social Highlighting

Prior work on a social web highlighter located individuality in selection – which documents a person chooses to highlight – but measured it cross-sectionally. We ask the temporal question: is a reader's selection signature a trait or a state? We freeze each reader's first six months of highlighting as a profile and track its own-vs-other advantage on their later selections at growing gaps (to 24+ months), with negatives drawn from the same calendar era – so supply drift cannot masquerade as personal drift – at a coarse global level and at a fine level whose negatives and controls come from the reader's own interest neighborhood; the anchor cell reproduces the prior cross-sectional level (+0.188 vs +0.169), validating the harness. Four results. Within the same users, the fine-layer advantage shows no statistically detectable paired decline at any horizon (6-12 month retention R = 1.00 [0.85, 1.18], n = 212; the farthest bin is compatible with a modest decline; the only contrast whose interval excludes zero is the coarse layer at 12-24 months, about 13%). The signal is not reducible to repeated domains (~90% survives excluding all profile sources). Within-person drift is slow (a recent-half profile beats the old half by +0.042). Prospectively, personal profiles – even one built from a reader's earliest documents, median 20 months before evaluation – rank their next reads at roughly 3x the AP of every simple non-personal prior tested. We use "trait" operationally (a stable signature under continued engagement); the scope is heavy, long-tenured readers of one platform, and exposure is not separable from choice.

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

A Context-Aware Dataset for Stance Detection in Bioethical Controversies on Reddit

Bioethical debates increasingly unfold on social media, yet stance detection research lacks large-scale, domain-specific resources for modeling such context-dependent discourse. We present BioStance, a context-aware dataset of 39,600 annotated Post-Comment pairs from Reddit bioethical discussions. BioStance covers six controversial targets across three dimensions of bioethical controversy: fundamental value conflicts, individual liberty versus collective responsibility, and technological uncertainty. Each instance preserves hierarchical conversational context and is labeled by three independent annotators using a three-class stance scheme: Favor, Against, and None. The annotations achieve a mean Krippendorff's $\alpha$ of 0.82, indicating substantial reliability. By combining thematic diversity, conversational structure, and high-quality human annotation, BioStance supports research on context-aware stance detection, argument mining, and computational analysis of bioethical discourse.

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

Evidence-Gated LLM Priors for Multi-Objective Bayesian Optimization

arXiv:2606.01730v2 Announce Type: replace Abstract: Large language models (LLMs) are increasingly used as heuristic advisors for black-box optimization, yet their suggestions and self-reported confidence are not necessarily calibrated to downstream objective values. This issue becomes more pronounced in multi-objective Bayesian optimization, where different objectives may require different expert knowledge and where an LLM expert can be useful for one objective but misleading for another. We study how to use LLM-generated expert priors in discrete multi-objective Bayesian optimization without blindly trusting them. We propose an objective-wise reputation-market mechanism that treats each expert-objective pair as a falsifiable prior source. Expert weights are updated online from observed objective feedback, discounted over time, and gated by market-level trust. We then introduce a decoupled counterfactual gate that can use the LLM prior without confidence, use it with confidence, or abstain from the LLM prior entirely. Across controlled synthetic stress tests and three molecule optimization benchmarks with \qwenflash{}-generated expert priors, we find that dynamic objective-wise calibration improves robustness over fixed LLM priors. However, raw LLM confidence is not reliably beneficial: on ESOL, confidence is positively correlated with prediction error; on FreeSolv, confidence can help; and on Lipophilicity, ignoring confidence remains strongest. Our fixed three-arm counterfactual gate improves over the first counterfactual variant on ESOL and FreeSolv, while an attempted margin portfolio exposes a useful negative result: margin selection should be acquisition-aware rather than based only on one-step prior error.

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arXiv (CS.LG) 2026-06-16

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

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.