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

Towards a Bridge Layer Between Bibliographic and Formalized Mathematical Knowledge

作者:
A. Mayeux↗

arXiv:2606.11430v1 Announce Type: cross Abstract: Mathematical knowledge is split between bibliographic databases (e.g., MathSciNet, zbMATH Open) and formal proof libraries (e.g., Lean mathlib), preventing unified access between published results and their formalizations. We propose a relational bridge-database that aligns publication metadata with formal artifacts, providing an interoperability layer between mathematical literature and machine-verifiable proofs. We introduce a paper-level formalization score that measures how much of a publication is covered in formal systems. As a feasibility study, we show how such scores can be estimated via cross-document alignment between informal texts and Lean formalizations, enabling large-scale analysis of formalization coverage. This framework is a first step toward integrating bibliographic and formal mathematical ecosystems into scalable, machine-actionable knowledge graphs linking publications to formal proof objects.

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02.
arXiv (CS.CL) 2026-06-16

ACC: Compiling Agent Trajectories for Long-Context Training

作者:
Qisheng Su↗Zhen Fang↗Shiting Huang↗Yu Zeng↗Yiming Zhao↗Kou Shi↗Ziao Zhang↗Lin Chen↗Zehui Chen↗Lijun Wu↗Feng Zhao↗

Recent development of agents has renewed demand for long-context reasoning capacity of LLMs. However, training LLMs for this capacity requires costly long-document curation or heuristic context synthesis. We observe that agents produce massive trajectories when solving problems, invoking tools and receiving environment observations across many turns. The evidence needed to answer the original question is thus scattered throughout these turns, requiring integration of distant context segments. Nevertheless, standard agent SFT masks tool responses and only trains turn-level tool selection, creating a supervision blind spot where these scattered signals go unused. We propose Agent Context Compilation (ACC), which converts trajectories from search, software engineering, and database querying agents into long-context QA pairs that combine the original question with tool responses and environment observations gathered across multiple turns, training the model to answer directly without tool use. This makes the dependencies between the question and the evidence explicit, enabling direct supervision of long-context reasoning over distant segments without additional annotation. ACC is a simple but effective approach that can be combined with any existing long-context extension or training method, providing scalable supervised fine-tuning data. We validate ACC on long-range dependency modeling tasks through MRCR and GraphWalks, challenging benchmarks requiring cross-turn coreference resolution and graph traversal over extended contexts. Training Qwen3-30B-A3B with ACC achieves 68.3 on MRCR (+18.1) and 77.5 on GraphWalks (+7.6), results comparable to Qwen3-235B-A22B, while preserving general capabilities on GPQA, MMLU-Pro, AIME, and IFEval. Further mechanism analysis reveals that the ACC-trained model exhibits task-adaptive attention restructuring and expert specialization.

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

iTRIALSPACE: Programmable Virtual Lesion Trials for Controlled Evaluation of Lung CT Models

作者:
Fakrul Islam Tushar↗Umme Hafsa Momy↗Joseph Y. Lo↗Geoffrey D. Rubin↗

We introduce iTRIALSPACE, a programmable evaluation framework for controlled assessment of lung CT models. Standard benchmarks are static retrospective collections that entangle lesion size, lobe prevalence, anatomy, and acquisition context, making it difficult to determine what structurally drives model accuracy. iTRIALSPACE addresses this limitation by composing real clinical CTs and lesion profiles into controlled virtual lesion trials through a four-stage pipeline: multidataset nodule profiling, explicit trial specification, anatomy-aware mask insertion, and ControlNet-conditioned CT synthesis. The framework is built on a unified 54-attribute nodule-profile dataset spanning 13,140 annotated nodules from seven public CT sources and instantiated as 13 trial modes. We evaluate iTRIALSPACE in a 55,469-sample Virtual Lesion Study spanning three medical VLMs, four spatialguidance conditions, and three clinical tasks. Across all 13 modes, the synthetic substrate remains within the real-to-real FID baseline, and synthetic performance rankings transfer strongly to real clinical data ($\rho$ = 0.93, p < 10$^{-15}$). Controlled trial modes expose findings unavailable to fixed-distribution benchmarks, including shortcut-driven size prediction collapse under lobe-equalized sampling and hostto-donor variance ratios of 8.9x and 3.3x in twin-cross analysis. These results position iTRIALSPACE as an auditable evaluation infrastructure for controlled, falsifiable testing beyond static retrospective benchmarks.

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04.
arXiv (CS.CV) 2026-06-18

Experimental Analysis of Neural Network-Based Image Classification on the CIFAR-10 Dataset

作者:
Necati Kagan Erkek↗Emre Balci↗Berkin Halay↗

An experimental investigation of neural image classification on the CIFAR-10 benchmark is presented through fully connected and convolutional network formulations. The analysis emphasizes the complete learning pipeline: image vectorization, normalization, one-hot class encoding, supervised loss minimization, learning-rate selection, mini-batch training, convolutional feature extraction, max-pooling, and validation-based generalization assessment. A convolutional architecture with six convolutional layers and three max-pooling stages is evaluated for ten training epochs using a batch size of 128 and an Adam optimizer with a learning rate of 0.001. The validation accuracy reaches approximately 74.77%, while the validation loss begins to increase after the middle of training despite continued reduction in training loss. The resulting behavior illustrates the practical difference between representation learning and memorization, and it provides a compact experimental baseline for future studies on regularization, data augmentation, deeper architectures, and reproducible image-classification education.

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05.
arXiv (CS.CL) 2026-06-19

EndoCoT: Scaling Endogenous Chain-of-Thought Reasoning in Diffusion Models

作者:
Xuanlang Dai↗Yujie Zhou↗Long Xing↗Jiazi Bu↗Xilin Wei↗Yuhong Liu↗Beichen Zhang↗Kai Chen↗Yuhang Zang↗

Recently, Multimodal Large Language Models (MLLMs) have been widely integrated into diffusion frameworks primarily as text encoders to tackle complex tasks such as spatial reasoning. However, this paradigm suffers from two critical limitations: (i) MLLMs text encoder exhibits insufficient reasoning depth. Single-step encoding fails to activate the Chain-of-Thought process, which is essential for MLLMs to provide accurate guidance for complex tasks. (ii) The guidance remains invariant during the decoding process. Invariant guidance during decoding prevents DiT from progressively decomposing complex instructions into actionable denoising steps, even with correct MLLM encodings. To this end, we propose Endogenous Chain-of-Thought (EndoCoT), a novel framework that first activates MLLMs' reasoning potential by iteratively refining latent thought states through an iterative thought guidance module, and then bridges these states to the DiT's denoising process. Second, a terminal thought grounding module is applied to ensure the reasoning trajectory remains grounded in textual supervision by aligning the final state with ground-truth answers. With these two components, the MLLM text encoder delivers meticulously reasoned guidance, enabling the DiT to execute it progressively and ultimately solve complex tasks in a step-by-step manner. Extensive evaluations across diverse benchmarks (e.g., Maze, TSP, VSP, and Sudoku) achieve an average accuracy of 92.1%, outperforming the strongest baseline by 8.3 percentage points. The code and dataset are publicly available at https://internlm.github.io/EndoCoT/.

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

DSAEval: Evaluating Data Science Agents on a Wide Range of Real-World Data Science Problems

作者:
Maojun Sun↗Yifei Xie↗Yue Wu↗Ruijian Han↗Binyan Jiang↗Defeng Sun↗Yancheng Yuan↗Jian Huang↗

Recent LLM-based data agents aim to automate data science tasks ranging from data analysis to deep learning. However, the open-ended nature of real-world data science problems, which often span multiple taxonomies and lack standard answers, poses a significant challenge for evaluation. To address this, we introduce DSAEval, a benchmark comprising 641 real-world data science problems grounded in 285 diverse datasets, covering both structured and unstructured data (e.g., image and text). DSAEval incorporates three distinctive features: (1) Multimodal Environment Perception, which enables agents to interpret observations from multiple modalities, including text and vision; (2) Multi-Query Interactions, which mirror the iterative and cumulative nature of real-world data science projects; and (3) Multi-Dimensional Evaluation, which provides a holistic assessment across reasoning, code, and results. We systematically evaluate 13 recent advanced agentic LLMs using DSAEval. Our results show that Claude-Sonnet-4.5 achieves the strongest overall performance, MiMo-V2-Pro and GPT-5.2 lead in duration and step efficiency, respectively, and MiMo-V2-Flash is the most cost-effective. We further demonstrate that multimodal perception consistently improves performance on vision-related tasks, with gains ranging from 2.04\% to 11.30\%. Overall, while current data science agents perform well on structured data and routine data analysis workflows, substantial challenges remain in unstructured domains. Finally, we offer critical insights and outline future research directions.

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07.
medRxiv (Medicine) 2026-06-10

A risk-of-contagion index using a Bayesian based model for the COVID-19 epidemic in Mexico

作者:
Corona-Moreno↗Acuna-Zegarra↗M. A↗Santana-Cibrian↗Velasco-Hernandez↗J. X↗

During the COVID-19 pandemic, limited testing capacity and reporting delays complicated epidemic surveillance and decision-making in Mexico. We calibrated textit{covidestim}, a Bayesian nowcasting model, to estimate the total SARS-CoV-2 infections from reported cases and deaths using Mexican surveillance data. Disease-progression distribution priors were calibrated using Mexico City records and validated through comparisons with national seroprevalence surveys, hospitalization data, and annual reported severe-case rates across all states. Using the reconstructed estimates of active infections, we implemented an event-based risk framework that quantifies the probability of encountering at least one infectious individual in gatherings of different sizes. This probability was subsequently translated into a four-level epidemiological traffic-light indicator and computed at both state and municipality levels. The resulting estimates revealed substantial spatial heterogeneity that is obscured by state-level aggregation, particularly in states with marked differences between urban and rural municipalities. To evaluate consistency with public-health indicators, we compared the proposed risk classification with the official Mexican epidemiological traffic-light system, considering interpretable gathering sizes relevant to public-health decision making. Weekly reports derived from this framework were delivered to policymakers in the State of Queretaro in Mexico, as an anticipation tool for school reopening and public-space management. This demonstrates that this Bayesian reconstruction of infections combined with event-based risk metrics can provide an interpretable and generalizable municipality-level complement to routine surveillance systems, particularly in regions with limited testing capacity and heterogeneous local transmission dynamics.

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08.
arXiv (CS.AI) 2026-06-15

The Accountability Paradox: How Platform API Restrictions Undermine AI Transparency Mandates

作者:
Florian A. D. Burnat↗Brittany I. Davidson↗

arXiv:2505.11577v5 Announce Type: replace-cross Abstract: Recent application programming interface (API) restrictions on major social media platforms challenge compliance with the EU Digital Services Act [20], which mandates data access for algorithmic transparency. We develop a structured audit framework to assess the growing misalignment between regulatory requirements and platform implementations. Our comparative analysis of X/Twitter, Reddit, TikTok, and Meta identifies critical ``audit blind-spots'' where platform content moderation and algorithmic amplification remain inaccessible to independent verification. Our findings reveal an ``accountability paradox'': as platforms increasingly rely on AI systems, they simultaneously restrict the capacity for independent oversight. We propose targeted policy interventions aligned with the AI Risk Management Framework of the National Institute of Standards and Technology [80], emphasizing federated access models and enhanced regulatory enforcement.

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09.
medRxiv (Medicine) 2026-06-22

Why drinking episodes escalate differently: Event-level pathways linking hazardous alcohol consumption and sexual risk

作者:
Ngo↗T. P↗Dunham↗A. E↗Santos↗G.-M↗

Background: Alcohol-involved drinking episodes vary in whether they involve hazardous alcohol consumption alone, near-miss sexual risk, or sexual risk behavior, but the within-event mechanisms underlying this variability remain unclear. Methods: Guided by syndemic theory, we conducted a qualitative event-level analysis using modified grounded theory among adults in the San Francisco Bay Area who reported hazardous alcohol consumption, defined as an Alcohol Use Disorder Identification Test score [&ge;]16. In-depth interviews elicited narratives of recent heavy drinking episodes and yielded 64 discrete drinking events across 22 participants. We focused on 35 events with evidence of within-event interaction between biopsychosocial and contextual factors. Using constant comparison, we identified escalation pathways, characterized interruption, and examined how events diverge into three outcomes: hazardous alcohol consumption only, hazardous alcohol consumption with near-miss sexual risk (when risk was plausible but not enacted), and hazardous alcohol consumption with sexual risk behavior. Results: Two primary escalation pathways emerged. Dose-driven escalation involved cumulative alcohol or substance exposure that progressively impaired awareness and self-regulation. Meaning-driven escalation involved prioritizing connection, intimacy, or belonging despite awareness of risk. Time-driven continuation extended exposure across contexts and amplified both pathways. Hazardous alcohol consumption-only events more often followed dose-driven pathways, whereas events involving sexual risk behavior more often followed meaning-driven pathways. Near-miss events occurred across both pathways and illustrated how interruption before the escalation constraint point, when the capacity to modify behavior became reduced, could redirect escalation before sexual risk behavior occurred. Across events with similar levels of intoxication narratives, outcomes diverged according to when the interruption occurred and whether it altered escalation. Conclusion: Hazardous drinking episodes diverge into different outcomes based on escalation pathways and the timing and effectiveness of interruption. Early and effective interruption before the escalation constraint point may represent a key target for harm-reduction strategies to prevent progression to sexual risk behavior.

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10.
Nature Medicine 2026-06-15

Activity-dependent adaptive deep brain stimulation improves gait in Parkinson’s disease

作者:
Stefano Scafa↗

Parkinson’s disease leads to a spectrum of locomotor deficits that vary in severity with the nature of daily activities and the fluctuating physiology of patients. Many of these deficits remain inadequately addressed by existing deep brain stimulation therapies that rely on activity-agnostic parameters optimized for cardinal motor symptoms. By contrast, therapies embedding activity-specific parameters have the potential to better address the entire range of symptoms. Here we expose physiological principles that enable real-time decoding of ongoing locomotor activities across motor fluctuations from the neural dynamics of the subthalamic nucleus. This decoding steered activity-dependent adaptations of deep brain stimulation therapies that improved locomotor deficits while preserving efficacy for cardinal motor symptoms across activities of daily living. Our activity-dependent framework provides a blueprint for next-generation neuromodulation therapies that continuously select parameters optimized to the behavioral context and fluctuating physiology of each patient. ClinicalTrials.gov registration NCT06791902 . Neural decoding algorithms that leverage physiological principles of locomotor encoding support activity-dependent deep brain stimulation therapies that improve locomotor deficits in people with Parkinson’s disease.

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11.
arXiv (CS.AI) 2026-06-16

Relational Structural Causal Models

作者:
Adiba Ejaz↗Elias Bareinboim↗

arXiv:2606.14892v1 Announce Type: new Abstract: An artificial intelligence must have a model of its environment that is causal, supporting reasoning about interventions and counterfactuals, and also combinatorial, supporting generalization to unseen combinations of objects. In this work, we formally study when and how such a model can be learned. We develop relational structural causal models, extending structural causal models (Pearl 2009) to settings where objects and their relations vary. First, we show how answers to not only causal but also observational queries about unseen combinations of objects can not be identified without further assumptions. To enable such identification–including in the presence of unobserved confounding–we define relational causal graphs and derive symbolic identification criteria. Finally, we propose relational neural causal models, a provably correct approach that outperforms non-relational baselines on simulated traffic scenes with varying cars, signals, and pedestrians.

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12.
arXiv (CS.AI) 2026-06-18

Efficient Zeroth-Order Federated Finetuning of Language Models on Resource-Constrained Devices

作者:
Mohamed Aboelenien Ahmed↗Kilian Pfeiffer↗Ramin Khalili↗Heba Khdr↗J\"org Henkel↗

arXiv:2502.10239v3 Announce Type: replace-cross Abstract: Federated Learning (FL) is a promising paradigm for finetuning Large Language Models (LLMs) across distributed data sources while preserving data privacy. However, finetuning such large models is challenging on edge devices due to its high resource demand. Zeroth-order Optimization (ZO) estimates gradients through finite-difference approximations, which rely on function evaluations under random perturbations of the model parameters. Consequently, ZO with task alignment provides a potential solution, allowing finetuning using only forward passes with inference-level memory requirements and low communication overhead, but it suffers from slow convergence and higher computational demand. In this paper, we propose a new ZO-based method that applies a more efficient technique to reduce the computational demand associated with using a large number of perturbations while preserving their convergence benefits. This is achieved by splitting the model into consecutive blocks and allocating a higher number of perturbations to the second block, enabling efficient reuse of intermediate activations to update the full network with fewer forward evaluations. Our evaluation on RoBERTa-large, OPT1.3B, LLaMa-3-3.2B models shows up to $3\times$ reduction in computation compared to the other ZO-based techniques, while retaining the memory and communication benefits over first-order federated learning techniques.

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

Rethinking Reward Supervision: Rubric-Conditioned Self-Distillation

作者:
Siyi Gu↗Jialin Chen↗Sophia Zhou↗Arman Cohan↗Rex Ying↗

Post-training of reasoning language models is commonly driven by supervised distillation and reinforcement learning with verifiable rewards. Distillation often relies on chain-of-thought annotations that are expensive to obtain and may themselves be noisy, incomplete, or partially incorrect; even when the final solution is correct, an imperfect rationale can interfere with learning. Reinforcement learning with verified rewards, on the other hand, typically compresses evaluative feedback into a scalar signal, obscuring which aspects of a response should be improved. We propose Rubric-Conditioned Self-Distillation, a framework that incorporates rubrics as structured, fine-grained feedback for on-policy self-distillation. Our method conditions the teacher model on criterion-level rubrics and uses it to provide token-level guidance on the student's own sampled trajectories. This design avoids treating a single reference rationale as the sole supervision target. Instead, rubrics specify what a strong response should satisfy, enabling more fine-grained credit assignment over the reasoning process than scalar reward optimization. We instantiate this framework with a two-stage pipeline that first learns to generate task-specific rubrics and then trains a rubric-guided reasoner. We evaluate on a diverse suite of science reasoning benchmarks and results show that rubric-conditioned self-distillation effectively converts rubric-level criteria into token-level guidance over the reasoning process, surpassing GRPO by 1.0 points and OPSD by 0.9 points on average.

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

Shachi: A Modular, Controllable Framework for LLM-Based Agent-Based Modeling of Emergent Collective Behavior

作者:
So Kuroki↗Yingtao Tian↗Kou Misaki↗Takashi Ikegami↗Takuya Akiba↗Yujin Tang↗

arXiv:2509.21862v3 Announce Type: replace Abstract: How collective behaviors emerge from the interactions of individual LLM-driven agents is a central question in artificial life, yet controlled study of these emergent dynamics has been hindered by the lack of a principled simulation framework for systematic experimentation. To address this, we introduce Shachi, a principled methodology and modular framework that decomposes an agent's cognition into core components: Configuration for intrinsic identity, Memory for contextual continuity, and Tools for extended capabilities, all orchestrated by an LLM reasoning engine. This decomposition treats each cognitive component as an independently controllable variable, enabling perturbation studies that trace how micro-level cognitive traits propagate into population-level dynamics. We investigate behavioral patterns across a 10-task benchmark spanning three levels of collective complexity. Shachi enables memory transfer across environment transitions, producing history-dependent behavioral shifts, and allows agents to simultaneously inhabit multiple environments, revealing cross-environment interference invisible in single-environment studies. Furthermore, in a real-world U.S. tariff shock case study, locally interacting agents with individually controlled cognitive components produce macro-level market dynamics directionally consistent with observed real-world outcomes. Our work provides a rigorous, open-source simulation framework for LLM-based ABM, aimed at fostering cumulative scientific inquiry into the emergent collective behaviors of interacting artificial agents.

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15.
arXiv (CS.CV) 2026-06-11

Seeing What Matters: Perceptual Wrapper with Common Randomness for 3D Gaussian Splatting

作者:
He-Bi Yang↗Jing-Zhong Chen↗Yen-Kuan Ho↗Sang NguyenQuang↗Fan-Yi Hsu↗Yun-Yu Lee↗Jui-Chiu Chiang↗Wen-Hsiao Peng↗

While 3D Gaussian Splatting (3DGS) achieves impressive real-time rendering, it frequently struggles to synthesize high-frequency textures, a limitation heavily exacerbated in memory-constrained and rate-distortion-optimized (RDO) pipelines. To address this, we propose a versatile 2D perceptual wrapper that enhances the rendered outputs of existing 3DGS representations in a content- and view-dependent manner. Our method leverages a lightweight synthesis network conditioned on pseudo-random Gaussian noise to synthesize perceptually plausible textures. Supervised by Wasserstein Distortion, the network learns to match local feature statistics rather than strictly enforcing pixel-wise reconstruction fidelity, effectively mitigating the blurriness inherent in standard frameworks. We demonstrate the broad applicability of our plug-and-play approach across vanilla, memory-constrained, and RDO 3DGS methods. Comprehensive subjective and objective experiments confirm that our method significantly improves over existing baselines, yielding superior perceptual quality at sharply reduced file or model sizes.

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

CAGE: Curvature-Aware Gradient Estimation For Accurate Quantization-Aware Training

作者:
Soroush Tabesh↗Mher Safaryan↗Andrei Panferov↗Alexandra Volkova↗Dan Alistarh↗

arXiv:2510.18784v3 Announce Type: replace Abstract: Despite significant work on low-bit quantization-aware training (QAT), there is still an accuracy gap between such techniques and native training. To address this, we introduce CAGE (Curvature-Aware Gradient Estimation), a new QAT method that augments the straight-through estimator (STE) gradient with a curvature-aware correction designed to counteract the loss increase induced by quantization. CAGE is derived from a multi-objective view of QAT that balances loss minimization with the quantization constraints, yielding a principled correction term that depends on local curvature information. On the theoretical side, we introduce the notion of Pareto-optimal solutions for quantized optimization, and establish that CAGE yields strong convergence guarantees in the smooth non-convex setting. In terms of implementation, our approach is optimizer-agnostic, but we provide a highly-efficient implementation that leverages Adam statistics. CAGE significantly improves upon the prior state-of-the-art methods in terms of accuracy, for similar computational cost: for QAT fine-tuning, it halves the compression accuracy loss relative to the prior best method, while for QAT pre-training of Llama models, its accuracy for 3-bit weights-and-activations (W3A3) matches the accuracy achieved at 4-bits (W4A4) with the prior best method. The official implementation can be found over https://github.com/IST-DASLab/CAGE .

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17.
medRxiv (Medicine) 2026-06-16

Prevalence and Correlates of Ideal Cardiovascular Health among Ugandan Adolescents: A Cross-Sectional Study

作者:
Mugenyi↗Ouma↗Namakoola↗Namara↗Kintu↗I. S↗Namugera↗F. X↗Nalubega↗Nanozi↗Tumuhairwe↗Mirembe↗…

Introduction: Cardiovascular disease (CVD) risk factors often emerge during adolescence and track into adulthood, yet data on cardiovascular health (CVH) in sub-Saharan Africa remain limited. We assessed the prevalence and correlates of ideal CVH among Ugandan adolescents. Methods: We analysed baseline data of adolescents enrolled in a cluster-randomised controlled trial being conducted in urban (Kampala) and rural (Jinja) districts of Uganda. In this study, Ideal CVH was defined as meeting "ideal" status of 5-7 of the American Heart Association's Life's Simple 7 metrics. Random-effects logistic regression was used to identify factors associated with ideal CVH, accounting for village-level clustering. Results: We recruited 1316 participants with a mean age of 13.2 years, of whom 58.1% were female. Overall, the prevalence of ideal CVH was 66.8% (95% CI: 64.2% - 69.3%). The prevalence was higher in Jinja (74.4%, 95%CI: 70.9% - 77.7%) than Kampala (59.6%, 95%CI: 55.8%-63.2%) and the difference was evident (p

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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

作者:
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.CV) 2026-06-11

SHERPA: Seam-aware Harmonized ERP Adaptation for Open-Domain 360$^\circ$ Panorama Generation

作者:
Jungwoon Kang↗Jaehun Kim↗Yiwon Yu↗Hyungyum Jang↗Sanghoon Lee↗Jongyoo Kim↗

Panoramic imagery is increasingly used in world-generation, games, and simulation, where users may need not only photorealistic scenes but also stylized and non-photorealistic environments. Large-scale text-to-image diffusion and flow models provide broad style and semantic priors for this goal, but planar image training misaligns them with the wrap-around topology and polar regions of $360^\circ$ panoramas represented in equirectangular projection (ERP). We present SHERPA, a lightweight adaptation framework that combines frequency-selective Circular RoPE, Circular Latent Encoding/Decoding, image-side FFN adapters, and a Dual-Path Training Scheme. Circular RoPE replaces only the seam-sensitive high-frequency horizontal RoPE band with integer-periodic harmonics while preserving the pretrained lower-frequency spectrum. The Paired Panorama Path supervises geometry, while the Unpaired Style Path uses self-supervised yaw consistency for target-free stylized prompts. As a result, SHERPA generates $360^\circ$ panoramas across both photorealistic panorama domains and open-domain stylized prompts.

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20.
arXiv (CS.LG) 2026-06-16

InfoNCE Induces Gaussian Distribution

作者:
Roy Betser↗Eyal Gofer↗Meir Yossef Levi↗Guy Gilboa↗

arXiv:2602.24012v2 Announce Type: replace Abstract: Contrastive learning has become a cornerstone of modern representation learning, allowing training with massive unlabeled data for both task-specific and general (foundation) models. A prototypical loss in contrastive training is InfoNCE and its variants. In this work, we show that the InfoNCE objective induces Gaussian structure in representations that emerge from contrastive training. We establish this result in two complementary regimes. First, we show that under certain alignment and concentration assumptions, projections of the high-dimensional representation asymptotically approach a multivariate Gaussian distribution. Next, under less strict assumptions, we show that adding a small asymptotically vanishing regularization term that promotes low feature norm and high feature entropy leads to similar asymptotic results. We support our analysis with experiments on synthetic and CIFAR-10 datasets across multiple encoder architectures and sizes, demonstrating consistent Gaussian behavior. This perspective provides a principled explanation for commonly observed Gaussianity in contrastive representations. The resulting Gaussian model enables principled analytical treatment of learned representations and is expected to support a wide range of applications in contrastive learning.

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

FOSC-X: An Extended Framework for Optimal Local Cuts and Non-Horizontal Cluster Selection from Clustering Hierarchies

作者:
Connor Simpson↗Ricardo J. G. B. Campello↗

arXiv:2606.18972v1 Announce Type: cross Abstract: Extracting a flat clustering solution from a hierarchy is a common task in practical cluster analysis and can be formulated as an optimisation problem. Existing approaches focus on finding a single optimal solution. We introduce FOSC-X, a framework for extracting the top-M globally optimal flat clusterings from local, non-horizontal cuts of a hierarchical cluster tree, while optionally enforcing constraints on the number of clusters. This enables automatic identification of multiple high-quality alternative clusterings that capture different aspects of the hierarchical structure. Without constraints, the top-M problem can be solved in polynomial time using dynamic programming, exploiting the property that locally optimal partial candidates within subtrees can be combined to form globally optimal solutions while automatically determining the number of clusters. However, this can lead to solutions with numbers of clusters that are ultimately undesirable – e.g., too large to be meaningful or practically analysed within a particular application domain. Imposing cluster-count constraints breaks the optimality property underlying the unconstrained dynamic programming approach, since locally optimal partial candidates may no longer combine into feasible globally optimal solutions. FOSC-X addresses this challenge through a dynamic programming strategy that maintains compact sets of feasible candidates using lower and upper feasibility bounds while pruning infeasible or dominated combinations. The resulting method guarantees optimal rankings of the top-M solutions with linear-time complexity in the number of cluster nodes and dataset size, both with and without cluster-count constraints. Experiments show that FOSC-X efficiently reveals alternative clustering structures overlooked by single-solution extraction methods.

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22.
arXiv (CS.AI) 2026-06-18

From Specification to Execution: AI Assisted Scientific Workflow Management

作者:
Komal Thareja↗Hamza Safri↗Rajiv Mayani↗Anirban Mandal↗Ewa Deelman↗

arXiv:2606.18425v1 Announce Type: cross Abstract: Scientific workflow management systems (WMS) support scalable and reproducible execution of complex pipelines, but workflow design, implementation, and debugging remain largely manual and require significant expertise. Recent approaches using large language models (LLMs) show promise for workflow generation from natural language, but often rely on direct code synthesis, which limits transparency, reproducibility, and integration with workflow systems. We present an AI-assisted approach to scientific workflow management that combines specification-driven workflow generation, automated debugging, and distributed execution. The method introduces a structured specification phase that separates workflow intent, design, and implementation, allowing validation prior to code generation. We also develop an LLM-based debugging agent that diagnoses and resolves failures across multiple system layers. To support distributed execution and user interaction, we integrate Pegasus, a widely used WMS, with a Model Context Protocol (MCP) layer, providing a unified interface for workflow submission, monitoring, and control. We evaluate the approach using a federated learning workflow for medical imaging, chosen for its parallel, iterative, and dependency-intensive structure. The system generated and executed large-scale workflows with thousands of jobs, reduced debugging effort, and allowed non-expert users to construct workflows with expert-level design patterns. These results indicate that end-to-end AI-assisted workflow generation and execution is feasible, and point toward AI-driven platforms for managing the scientific workflow lifecycle.

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23.
arXiv (CS.LG) 2026-06-11

How Low Can You Go? Active Learning for Sparse Model Discovery in the Ultra-Low-Data Limit

作者:
Ana Larra\~naga↗Urban Fasel↗Steven L. Brunton↗

arXiv:2606.12182v1 Announce Type: new Abstract: Identifying the governing equations of complex dynamical systems remains a fundamental challenge across science and engineering. While early approaches relied on empirical data and heuristics, modern data-driven methods offer greater flexibility and fewer assumptions. However, data acquisition in real-world settings is often expensive. This work addresses this challenge by introducing an active learning strategy for dynamics discovery in the ultra-low data limit. Rather than sampling randomly, our method iteratively prioritizes regions that are most informative for model identification. This approach builds on Sparse Identification of Nonlinear Dynamics (SINDy), and utilizes an ensemble extension, E-SINDy, to estimate epistemic uncertainty and guide the sampling for both ordinary and partial differential equations (ODEs/PDEs). For ODEs, an exhaustive analysis is conducted on the Lorenz system across varying data budgets and noise levels. For PDEs, two systems with contrasting dynamical characteristics are examined: the Burgers' equation, where a sharp shock front creates a distinction between informative and uninformative regions, and the Kuramoto-Sivashinsky equation, which presents a more spatially complex sampling landscape. Across all scenarios, the proposed method accurately identifies the governing dynamics with significantly fewer data samples than random sampling.

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24.
arXiv (CS.CL) 2026-06-18

PatchWorld: Gradient-Free Optimization of Executable World Models

作者:
Jiaxin Bai↗Yue Guo↗Yifei Dong↗Jiaxuan Xiong↗Tianshi Zheng↗Yixia Li↗Tianqing Fang↗Yufei Li↗Yisen Gao↗Haoyu Huang↗Zhongwei Xie↗Hong Ting Tsang↗…

Text-agent environments are typically modeled as partially observable Markov decision processes (POMDPs), assuming that the simulator's latent state and transition dynamics are hidden from the agent. Yet little work has examined whether executable code can be induced to serve as a world model for prediction and planning under partial observability. We introduce PatchWorld, a gradient-free framework that turns offline trajectories into executable Python world models through counterexample-guided code repair. Instead of predicting the next observation with a black-box model, PatchWorld induces symbolic belief-state programs whose action updates can be inspected, replayed, and locally patched. Across seven AgentGym environments, PatchWorld-Simple achieves the highest code-based planning score among evaluated methods, reaching 76.4\% macro success in live one-step lookahead while invoking no LLM calls inside the world-model prediction module itself. We further find that a human-specified residual-memory bias improves surface observation fidelity but weakens decision utility. This exposes a tradeoff in executable world models, since improving observation fidelity can come at the expense of action-discriminative dynamics, and vice versa. Code is available at https://github.com/HKBU-KnowComp/PatchWorld.

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

ORCA: A Platform for Open-Source Dexterity Research

作者:
Francesco Capuano↗Maximilian Eberlein↗Fabrice Bourquin↗Clemens Claudio Christoph↗

arXiv:2606.14561v1 Announce Type: cross Abstract: Robotics manipulation research increasingly focuses on two-finger parallel grippers for their effectiveness, affordability, and ease of teleoperation. Grippers are nonetheless limited by their form factor, often requiring bimanual setups even for simple reorientation tasks. Anthropomorphic hands are a more natural platform for dexterous robot learning – closer to the human hand, and capable of learning from human video – yet they remain hard to use in learning research: even where open and accessible hand hardware exists, the software for control, simulation, teleoperation, and retargeting is scattered in one-off code bases, and largely disconnected from the robot-learning ecosystem. In this work, we introduce the \orca~learning stack, an open-source research stack for dexterity as a first-class robot learning domain. Our \orca~stack unifies low-level control, simulation, teleoperation from a range of consumer platforms, and hand retargeting, behind a single interface, and integrates natively with popular robot-learning frameworks such as \lerobot, so dexterous hand researchers can leverage the same data, training, and evaluation pipelines used for non-dexterous robot learning. We demonstrate a complete end-to-end workflow, collecting expert demonstrations of an in-hand reorientation task by teleoperation with a consumer-grade VR headset, training an autonomous policy with \lerobot, and evaluating the learned policy in a fully reproducible and observable setup. We open-source the entire stack as a shared, reproducible foundation for dexterous-manipulation research.

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