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

Constraining the outputs of ReLU neural networks

作者:
Yulia Alexandr↗Guido Mont\'ufar↗

arXiv:2508.03867v2 Announce Type: replace-cross Abstract: We introduce a class of algebraic varieties naturally associated with ReLU neural networks, arising from the piecewise linear structure of their outputs across activation regions in input space, and the piecewise multilinear structure in parameter space. By analyzing the rank constraints on the network outputs within each activation region, we derive polynomial equations that characterize the functions representable by the network. We further investigate conditions under which these varieties attain their expected dimension, providing insight into the expressive and structural properties of ReLU networks.

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

Neuron-based Personality Trait Induction in Large Language Models

作者:
Jia Deng↗Tianyi Tang↗Yanbin Yin↗Wenhao Yang↗Wayne Xin Zhao↗Ji-Rong Wen↗

Large language models (LLMs) have become increasingly proficient at simulating various personality traits, an important capability for supporting related applications (e.g., role-playing). To further improve this capacity, in this paper, we present a neuron-based approach for personality trait induction in LLMs, with three major technical contributions. First, we construct PersonalityBench, a large-scale dataset for identifying and evaluating personality traits in LLMs. This dataset is grounded in the Big Five personality traits from psychology and is designed to assess the generative capabilities of LLMs towards specific personality traits. Second, by leveraging PersonalityBench, we propose an efficient method for identifying personality-related neurons within LLMs by examining the opposite aspects of a given trait. Third, we develop a simple yet effective induction method that manipulates the values of these identified personality-related neurons. This method enables fine-grained control over the traits exhibited by LLMs without training and modifying model parameters. Extensive experiments validate the efficacy of our neuron identification and trait induction methods. Notably, our approach achieves comparable performance as fine-tuned models, offering a more efficient and flexible solution for personality trait induction in LLMs. We provide access to all the mentioned resources at https://github.com/RUCAIBox/NPTI.

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03.
arXiv (CS.AI) 2026-06-17

Model Validation of Agentic AI Systems: A POMDP-Based Framework for Belief-State, Forecast, and Policy Validation

作者:
Matthew Francis Dixon↗

arXiv:2606.17383v1 Announce Type: cross Abstract: Agentic artificial intelligence systems introduce a new class of model risk. Unlike traditional predictive models, autonomous agents continuously acquire information, form beliefs regarding latent states of the environment, generate forecasts, select actions, and adapt their behavior over time. Existing validation methodologies focus primarily on predictive accuracy and therefore provide limited insight into the quality of the underlying decision process. This paper proposes a model validation framework for agentic AI based on Partially Observable Markov Decision Processes (POMDPs). The framework decomposes autonomous decision making into information, beliefs, forecasts, actions, and utility, allowing each component to be validated independently. Large language models (LLMs) are formalized as approximate Bayesian filtering operators, and a model-risk taxonomy is developed encompassing state-space, filtering, forecast, policy, utility-specification, and parameter risks. The model risk validation methodology is demonstrated through a portfolio-management case study in which an agent infers latent market regimes from market and macroeconomic information, generates belief-conditioned forecasts, and constructs portfolios using a Black–Litterman framework. Empirical validation combines performance analysis, belief calibration diagnostics, coverage tests, ablation studies, and parameter-sensitivity analysis. The results indicate that latent-state inference contributes independently to decision quality and that the principal conclusions remain robust across a broad range of parameter values. The principal contribution of the paper is a practical framework for extending established model risk management concepts to autonomous AI systems and providing a rigorous foundation for their validation, governance, and monitoring.

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

Enhancing Pathological VLMs with Cross-scale Reasoning

作者:
Chi Phan↗Tianyi Zhang↗Qiaochu Xue↗Yufeng Wu↗Dan Hu↗Zeyu Liu↗Sudong Wang↗Yueming Jin↗

Pathological images are inherently multi-scale, requiring pathologists to integrate evidence from global tissue architecture at low magnification to cellular morphology at higher magnification for accurate diagnosis. While existing pathological datasets for vision-language model (VLM) include various scales, they often lack an explicit cross-scale reasoning objective. This limitation prevents VLMs from capturing essential cross-scale representations and learning evidence-based reasoning. To bridge this gap, we introduce the first cross-scale training and evaluation paradigm that formulates pathology interpretation as multi-magnification reasoning. However, creating such a task reveals a critical challenge: multi-image visual question answering (VQA) is prone to text-only shortcuts, which allow models to guess answers using magnification-dependent artifacts rather than visual evidence. To address this, we propose a leakage-aware curation pipeline that combines adversarial text-only screening with constraint-guided question design. Using this pipeline, we construct Scale-VQA, a high-quality benchmark with 4,685 multiple-choice questions grounded in 2,537 pathology images across multiple magnification levels. Finally, we present ScaleReasoner-R1, a model trained via reinforcement learning to optimize performance on the cross-scale VQA task. ScaleReasoner-R1 achieves state-of-the-art performance on our cross-scale reasoning benchmark and generalizes to SOTA performance on established single-scale benchmarks. Findings suggest that even the limited cross-scale supervision can significantly improve pathological understanding. The code and demos will be open-sourced.

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

WorldReasoner: Evaluating Whether Language Model Agents Forecast Events with Valid Reasoning

作者:
Yizhou Chi↗Eric Chamoun↗Zifeng Ding↗Andreas Vlachos↗

Forecasting real-world events requires language-model agents to reason under uncertainty from incomplete, time-bounded information. Yet evaluating whether agents genuinely forecast requires more than final-answer accuracy: a model may be correct by recalling memorized training facts, citing fabricated evidence, or producing an unsupported causal story. We present WorldReasoner, an evaluation framework for temporally valid event forecasting. Each task gives an agent a resolved forecasting question, a simulated forecast date, and access only to evidence available before that date; after resolution, the framework scores the submitted probability, cited evidence, and optional causal event graph. WorldReasoner reports three complementary axes: outcome quality against resolved answers, evidence quality over cited sources, and reasoning quality against post-resolution hindsight graphs. The benchmark is built by an agentic construction pipeline that generates forecasting questions, collects time-stamped evidence, and builds hindsight reference graphs at scale, yielding 345 resolved tasks derived from 14,141 articles with graphs covering 8,087 extracted events. Across six controlled agent settings, temporally valid retrieval is the strongest driver of outcome accuracy; causal graph construction improves key-event recovery; and correct graph-enabled forecasts are more strongly grounded in key events and relevant sources, yet agents still struggle to convert grounded evidence into calibrated probabilities.

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06.
Nature (Science) 2026-06-10

Confirmation that bryozoan animals were present during the Cambrian explosion

作者: 未知作者

Bryozoans are marine invertebrates that live in colonies and have long been considered absent from the Cambrian explosion — a rapid evolutionary event that began around 538 million years ago. Newly discovered fossils from the Cambrian period reveal that the bryozoan phylum had already diversified by this time. Fossils of two forms of bryozoans show evidence of soft tissue still preserved inside their mineralized skeletons.

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07.
arXiv (math.PR) 2026-06-18

Evolution of Conditional Entropy for Diffusion Dynamics on Graphs

作者:
Samuel Koovely↗Alexandre Bovet↗

arXiv:2510.19441v2 Announce Type: replace-cross Abstract: The modeling of diffusion processes on graphs is the basis for many network science and machine learning approaches. Entropic measures of network-based diffusion have recently been employed to investigate the reversibility of these processes and the diversity of the modeled systems. While results about their steady state are well-known, very few exact results about their finite-time evolution exist. Here, we introduce the conditional entropy of heat diffusion in graphs, and outline a mathematical framework that contextualizes diffusion and conditional entropy within the theories of continuous-time Markov chains and information theory. In particular, we highlight that this entropic measure satisfies an information-theoretical version of the second law of thermodynamics, thereby providing a parallelism between diffusion dynamics on networks and their physical counterparts. Furthermore, we obtain explicit results for its evolution on complete, path, and circulant graphs, as well as a mean-field approximation for Erdös-Rényi graphs. We also obtain asymptotic results for general networks and provide bounds for the evolution of conditional entropy. Finally, we experimentally demonstrate several properties of conditional entropy for diffusion over random graphs, such as the Watts-Strogatz model.

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08.
arXiv (CS.CL) 2026-06-19

What Makes Effective Supervision in Latent Chain-of-Thought: An Information-Theoretic Analysis

作者:
Xinghao Chen↗Chak Tou Leong↗Wenjin Guo↗Jian Wang↗Wenjie Li↗Xiaoyu Shen↗

Latent Chain-of-Thought (CoT) internalizes reasoning within continuous hidden states, offering a promising alternative to verbose discrete reasoning traces. However, robust latent reasoning remains difficult because outcome supervision provides weak learning signals and leaves latent trajectories prone to semantic drift. In this work, we analyze Latent CoT from an information-theoretic perspective and identify this failure as a dual collapse: gradient attenuation along the optimization path and representational drift in the latent space. We further decompose process supervision into two complementary dimensions: Trajectory Supervision, which injects dense stepwise reasoning signals, and Space Supervision, which preserves the semantic structure of the latent manifold. Our analysis shows that rigid geometric compression can collapse the reasoning space, whereas generative reconstruction provides a more flexible semantic anchor that better preserves information capacity. To measure these effects, we introduce the Unified Latent Probe (ULP), which quantifies the mutual information between latent trajectories and explicit reasoning steps. Experiments reveal a clear Information-Performance Binding: reasoning accuracy depends on the information fidelity preserved in the latent chain. These findings provide a principled framework for latent reasoning supervision and suggest shifting from geometric imitation toward mutual information maximization. Our code is available at \href{https://github.com/EIT-NLP/Supervision-in-Latent-CoT}{this repository}.

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09.
arXiv (CS.CV) 2026-06-17

A Quantitative Analysis of Multimodal Biomarkers in Alzheimer's Disease

作者:
Antonio Scardace↗Daniele Rav\`i↗

Despite increasing adoption of multimodal approaches in Alzheimer's Disease (AD) research – aimed at integrating molecular, structural, clinical, and genetic biomarkers to enhance disease characterization – the relationships among these modalities remain poorly understood. A systematic analysis of their dynamic interaction is essential for improving disease modeling, identifying redundant assessments, and reducing patient burden and acquisition costs. In this paper, we present a quantitative analysis of multimodal AD biomarkers by integrating tau-PET, structural MRI, cognitive scores (MMSE and CDR), and APOE4 data from 789 subjects drawn from the ADNI dataset. In our analyses, we (A) quantify cross-modal mutual information and explained variance to assess redundancy and predictive dependencies; (B) examine associations between tau topologies and structural atrophy across brain regions to select informative ROIs; (C) perform a statistical decomposition of the tau-cognition association into atrophy-related and atrophy-independent components; (D) and identify a dominant neurodegenerative trajectory that aligns with cognitive decline. This study provides a systematic characterization of cross-modal relationships, improving the interpretability and selection of biomarkers in AD. Code is publicly available at: https://github.com/antonioscardace/Multimodal-AD.

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10.
arXiv (CS.AI) 2026-06-18

TLA-Prover: Verifiable TLA+ Specification Synthesis via Preference-Optimized Low-Rank Adaptation

作者:
Eric Spencer↗Arslan Bisharat↗Brian Ortiz↗Khushboo Bhadauria↗TaiNing Wang↗George K. Thiruvathukal↗Konstantin Laufer↗Mohammed Abuhamad↗

arXiv:2606.06133v2 Announce Type: replace-cross Abstract: TLA+ is a formal specification language for verifying distributed systems and safety-critical protocols. Large language models (LLMs) frequently produce TLA+ specifications that fail the TLC model checker for semantic reasons. Across 25 LLMs, the best public baseline is 26.6% syntactic parse and 8.6% semantic model-check. We present TLA-Prover, a 20-billion-parameter model for TLA+ specification synthesis. Training combines supervised fine-tuning (SFT) on verified examples with repair-based group-relative policy optimization (GRPO). In the GRPO stage, the model learns to fix its own rejected specifications. We also train a direct preference optimization (DPO) variant from the same SFT checkpoint as an ablation. TLC provides the reward signal directly, with no learned reward model. Four tiers grade each output: Bronze (parses), Silver (no warnings), Gold (passes TLC), and Diamond. To reach Diamond, the model's correctness property is automatically altered in a small way; TLC must then detect a violation. If TLC still passes, the property was always-true and contributes nothing; the output fails Diamond. TLA-Prover reaches 9/30 (i.e. pass@1 = 30%) at both Gold and Diamond on a held-out 30-problem benchmark. This is roughly 3.5x the 8.6% untuned baseline. The DPO variant reaches 20% at Diamond. Gold and Diamond coincide at every checkpoint; this prevents the trivial-property failure mode.

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

QueryOcc: Query-based Self-Supervision for 3D Semantic Occupancy

作者:
Adam Lilja↗Ji Lan↗Junsheng Fu↗Lars Hammarstrand↗

Learning 3D scene geometry and semantics from images is a core challenge in computer vision and a key capability for autonomous driving. Since large-scale 3D annotation is prohibitively expensive, recent work explores self-supervised learning directly from sensor data without manual labels. Existing approaches either rely on 2D rendering consistency, where 3D structure emerges only implicitly, or on discretized voxel grids from accumulated lidar point clouds, limiting spatial precision and scalability. We introduce QueryOcc, a query-based self-supervised framework that learns continuous 3D semantic occupancy directly through independent 4D spatio-temporal queries sampled across adjacent frames. The framework supports supervision from either pseudo-point clouds derived from vision foundation models or raw lidar data. To enable long-range supervision and reasoning under constant memory, we introduce a contractive scene representation that preserves near-field detail while smoothly compressing distant regions. QueryOcc surpasses previous camera-based methods by 26% in semantic RayIoU on the self-supervised Occ3D-nuScenes benchmark while running at 11.6 FPS, demonstrating that direct 4D query supervision enables strong self-supervised occupancy learning. https://research.zenseact.com/publications/queryocc/

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

Is It You or Your Environment? A Bayesian Inference Framework for Genomically-Anchored Personalized Physiological Interpretation

作者:
Aruna Dey↗Suraj Biswas↗

arXiv:2606.13556v1 Announce Type: new Abstract: Personalized health AI systems face a fundamental cold-start problem: machine learning models for physiological interpretation require weeks of individual behavioral data before they can distinguish constitutional variation from environmentally driven deviation. We propose a solution grounded in causal inference and Bayesian prior design. An individual's genomic profile serves as an exogenous genetic anchor – a domain-informed, personalized prior that is fixed at conception, immune to reverse causation, and available before a single behavioral observation is collected. The anchor initializes a Bayesian belief state over an individual's physiological set point G-hat = mu + sum(beta_i * g_i), where beta_i are GWAS-derived effect sizes and g_i are risk-allele counts. Each incoming physiological measurement P produces a non-constitutional deviation delta = P - G-hat that separates the signal attributable to environment and state from the constitutionally fixed baseline. As behavioral data accrue, the prior decays according to G-hat_t = w(t)*G-hat_genomic + [1-w(t)]*P-bar_t, transitioning from genome-dominated to empirical-baseline-dominated inference. The same observed HRV of 55 ms generates a suppression hypothesis for a person whose prior predicts 80 ms, and an enhancement hypothesis for a person whose prior predicts 30 ms – a reversal impossible without a personalized anchor. We develop this architecture across six physiological domains, grading genomic priors by evidence strength, distinguishing robustly replicated anchors (FTO, FADS1/2, FKBP5) from contested candidate genes (SLC6A4, MAOA, DRD2). We address the inference boundary between association, Mendelian randomization, and individual token causation, and define four constraints for deployment: evidence-graded priors, dynamic decay, ancestry-matched effect sizes, and attribution rather than deterministic output.

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13.
bioRxiv (Bioinfo) 2026-06-12

Generalisable tissue-wide molecular reconstruction from histology

作者:
Zhang↗Yu↗Bian↗Cao↗Ye↗Han↗Robertson↗Dong↗Mao↗Liu↗Patrick↗Kim↗…

Spatial transcriptomics technologies measure gene expression within intact tissues but remain difficult to scale across large tissue sections and patient cohorts. Consequently, many studies rely on tissue microarrays (TMAs) or sparse spatial profiling designs, where molecular measurements are available for only limited tissue regions and are often generated using heterogeneous gene panels. Existing H&E to spatial gene expression prediction methods remain challenged by sparse molecular measurements, partially overlapping gene panels and tissue-wide reconstruction across heterogeneous spatial datasets. Here, we present GHIST+, a framework for tissue-wide reconstruction of single-cell molecular states from H&E histology. GHIST+ integrates cellular morphology, local tissue context and shared tissue representations to extend sparse molecular measurements into tissue-wide molecular maps across heterogeneous spatial datasets. Across multiple cancer types and GTEx breast tissues, GHIST+ reconstructs biologically meaningful tissue-wide molecular organisation from sparse TMA-derived measurements while preserving spatial tissue structure, cell-type organisation and age-associated tissue states across cancer and non-cancer settings. GHIST+ establishes a scalable framework for transforming sparse spatial profiling experiments into tissue-wide molecular maps, enabling cohort-scale molecular reconstruction from routine histology under heterogeneous spatial transcriptomic settings.

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

HAFMat: Hybrid Priors Guided Adaptive Fusion for Single-Image Human Material Estimation

作者:
Yu Jiang↗Jiahao Xia↗Jiongming Qin↗Jianchi Sun↗Chunxia Xiao↗

Physically based rendering (PBR) material estimation is a fundamental appearance decomposition task with broad applications in virtual content creation, relighting, and digital human rendering. However, estimating PBR materials from a single human image remains highly ill-posed, since illumination, geometry, and reflectance are heavily entangled in the observed appearance. To mitigate this ambiguity, we propose HAFMat, a hybrid-prior-guided framework for single-image human material estimation. Our method introduces guidance maps that encode complementary cues, including appearance, body geometry, structure, and prior material predictions from pre-trained models. A key observation is that these guidance cues are heterogeneous: some cues mainly provide texture-level constraints, while others convey higher-level semantic information. To exploit this property, we design a Multi-layer Adaptive Feature Fusion Mechanism, which adaptively fuses guidance features with decoder features at different stages. This design enables texture-dominant and semantic-dominant cues to guide material decoding at appropriate levels, leading to more accurate and physically plausible material estimation. Extensive experiments on both synthetic and real data demonstrate that our method achieves state-of-the-art performance in material estimation and downstream relighting.

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

Complex Layout Classification in the Wild: A Low-Resource Approach with Layout-Preserving Augmentations

作者:
Sharva Gogawale↗Iddo Hakim↗Gal Grudka↗Mohammad Suliman↗Omer Ventura↗Daria Vasyutinsky-Shapira↗Berat Kurar-Barakat↗Nachum Dershowitz↗

Many digitized corpora suffer from low resources because annotations may be scarce, page scans are noisy and of poor resolution, or layouts are structurally complex in ways that negatively affect the quality of automatic transcription. Developing robust classification models for low-resource languages is inhibited by the lack of large-scale annotated data and by the frequent semantic complexity of page layouts. To this end, we have curated a complex-layout dataset, manually classified into eight distinct layout types based on their separator regions. To overcome data scarcity, we propose a novel training strategy in the form of a CNN-based classifier that employs strong, domain-aware augmentations to improve generalization. We utilize narrow anisotropic Gaussian masking to suppress incidental textual details while preserving essential separations, compelling the model to learn global geometric arrangements. Additionally, we implement reflection-induced label transformations to enrich the training distribution while maintaining label consistency across asymmetric categories. The results demonstrate that layout-specific augmentations can substantially improve page-level layout classification under severe annotation scarcity.

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

ToolSense: A Diagnostic Framework for Auditing Parametric Tool Knowledge in LLMs

作者:
Ashutosh Hathidara↗Sai Shruthi Sistla↗Sebastian Schreiber↗Sahil Bansal↗

arXiv:2606.12451v1 Announce Type: new Abstract: Large language models deployed as agents over large tool catalogs face a critical tool-retrieval bottleneck. As embedding-based retrieval approaches rely on compact encoders that may under-capture specialized tool semantics, parametric tool retrieval addresses this by encoding each tool as a virtual token appended to the LLM vocabulary, fine-tuned in two stages (memorization then retrieval SFT) to use the LLM as a retriever, achieving strong performance on standard ToolBench retrieval benchmarks. Yet these benchmarks use verbose, fully-specified queries, and their evaluation applies constrained decoding that restricts outputs to valid token paths, neither reveals whether the model actually understands its tools. We introduce ToolSense, an open-source LLM-powered diagnostic framework that takes any tool catalog as input and automatically generates three benchmarks: a Realistic Retrieval Benchmark (RRB) with queries at three ambiguity tiers, an MCQ probing benchmark, and a QA probing benchmark. Applying ToolSense to ToolBench (~47k tools) and evaluating five parametric model training configurations reveals a knowledge-retrieval dissociation: on RRB queries, several configurations collapse by ~50-64 percentage points compared to fully-specified ToolBench benchmarks, falling below the embedding-model baseline. Additionally, despite strong retrieval performance, some models score near-random on factual probes, suggesting a knowledge-retrieval dissociation. We open-source the ToolSense framework and the ToolBench diagnostic benchmarks at https://github.com/SAP/toolsense.

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17.
arXiv (CS.AI) 2026-06-16

Trust-Region Diffusion Policies for Massively Parallel On-Policy RL

作者:
Huy Le↗Onur Celik↗Denis Blessing↗Tai Hoang↗Claas A Voelcker↗Axel Brunnbauer↗Felix Richter↗Michael Volpp↗Gerhard Neumann↗

arXiv:2606.15260v1 Announce Type: cross Abstract: Reinforcement learning with massively parallel simulations has become a standard framework for developing robust, deployable policies; however, most existing approaches still rely on simple Gaussian policy parameterizations. Diffusion models provide a more expressive policy class and have shown strong performance on challenging control problems, yet most diffusion-based RL methods are designed for offline or off-policy training. In this work, we ask whether diffusion policies can be trained effectively in the massively parallel, on-policy regime. To this end, we introduce Trust-region Diffusion Policies (TruDi), which enables diffusion policies for on-policy RL with massively parallel simulations. This setting is particularly challenging because the data distribution changes quickly across updates, making stable training with complex policies difficult. TruDi addresses this by integrating a trust-region optimization rule to enforce a KL-divergence constraint over the entire diffusion trajectory. Empirically, we evaluate TruDi on a diverse set of 4 massively parallel RL benchmarks comprising a total of 73 tasks. Across these tasks, TruDi consistently outperforms or is on-par with strong baselines on standard tasks and achieves clear gains on more challenging humanoid control tasks, establishing a strong new baseline for massively parallel on-policy RL.

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

When Cognitive Graphs Meet LLMs: BDEI Cognitive Pathways for Panic Emotional Arousal Prediction

作者:
Mengzhu Liu↗Long Qin↗Chuan Ai↗Zhengqiu Zhu↗Hongru Liang↗Chen Gao↗Yong Li↗Xin Lu↗Quanjun Yin↗

Predicting individual panic emotional arousal timing before manifestation is essential for proactive emergency intervention. Existing methods incorporate cognitive elements but none explicitly model the emotional arousal process, making them ill-suited for emotional arousal timing prediction. We argue that grounding prediction in appraisal emotion theory is necessary because it explicitly models this process, but three problems must be solved. (1) Appraisal theory posits that emotion arises from simultaneous evaluation across multiple threat dimensions, yet no prior work fuses these inputs into risk perception. (2) Existing cognitive models lack an Emotion node, decoupling threat appraisal from emotional arousal and forcing emotions to be inferred indirectly from behaviors. (3) Given their generalizable cognitive reasoning, current approaches adopt LLMs as the primary decision-maker, yet overlook the fragility and hallucination-proneness of their outputs. To address these issues, we introduce PanicCognitivePath (PCP), a framework that addresses all three. A Psychological Safety Distance (PSD) model, grounded in psychological distance theory, maps four-domain signals into a unified risk metric as the entry condition for subsequent cognitive reasoning. An explicit Emotion node grounded in appraisal emotion theory is introduced into BDI, forming a Belief-Desire-Emotion-Intention (BDEI) pathway. Agents whose risk metric exceeds the PSD threshold enter this pathway, coupling threat appraisal directly to emotional arousal. The BDEI pathway governs all state transitions while the LLM is confined to parameter estimation for the Belief-to-Desire transition, confining hallucinations to a single step and preventing error propagation. Experiments on Hurricane Sandy show PCP improves arousal timing accuracy by 10.68% over baselines, reduces peak count error to 7.07%.

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

Generative Molecular Design with Steerable and Granular Synthesizability Control

作者:
Jeff Guo↗V\'ictor Sabanza-Gil↗Olha Semenenko↗Oleksii Hrabovskyi↗Mykola Protopopov↗Anna Kapeliukha↗Oleksandr Mosia↗Sofiia Hatych↗Diana Alieksieieva↗Tom Nelis↗Patrick Molliet↗Helena Sol\'e-\`Avila↗…

arXiv:2505.08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and with flexibility to incorporate desired reaction constraints. On the other hand, virtual screening searches for commercially available compounds, but imposes challenges when scaling to ultra-large (billion-size and beyond) chemical spaces. Here, we propose a generative design framework that unifies synthesis-constrained molecular design and ultra-large-scale virtual screening through steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes satisfying mix-and-match constraints: including or avoiding certain reactions, incorporating specific building blocks, and minimizing synthesis route length. In an end-to-end in-house campaign targeting BRD4, we designed molecules synthesizable with specific selected reactions and building blocks, synthesized all six selected compounds, and identified two micromolar binders. We further demonstrate that reaction control enables efficient navigation of ultra-large make-on-demand chemical spaces to identify property-optimal candidates. By applying our framework to Chemspace's Freedom 4.0 make-on-demand space (142 billion molecules), we generated ~320k molecules (0.00023% of the library) on a single consumer-grade GPU (with only 8 GB GPU memory) and identified a micromolar Wee1 binder amongst 60 synthesized candidates. The single unified framework thus enables generating novel synthesizable molecules and retrieving catalogue-ready candidates, offering a flexible solution to mitigating the synthesizability bottleneck.

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

Analyzing and Encoding the Al-Mawrid Arabic-English Dictionary with the ISO Language Markup Framework and TEI Lex-0

作者:
Diaa Fayed↗Laurent Romary↗

This paper presents a robust methodology for the systematic digitization and encoding of the Al-Mawrid Arabic-English dictionary, transforming it from a legacy print resource into a standardized computational lexicon. Addressing a significant gap in Arabic lexical infrastructure, the study adopts a dual-standard framing that aligns the ISO Lexical Markup Framework (LMF) with the Text Encoding Initiative TEI Lex-0 guidelines. By applying an editorial view to the dictionary's macro- and microstructure, the research resolves the structural ambiguities and punctuation inconsistencies typical of 20th-century bilingual dictionaries. The methodology is grounded in an empirical analysis of the dictionary's lexical knowledge density. Drawing on a representative sample (the letter Ayn, comprising 4.6% of the total volume), the study provides scientific weight to the encoding process, demonstrating a structural parsing accuracy of 91%. Quantitative evaluation of the information extraction rules reveals high performance, with 85% precision and 98% recall for synonyms, and 88% precision for other morpho-semantic features. Beyond technical description, the paper provides a critical comparison with existing Arabic lexical resources and discusses the limitations of TEI Lex-0 when modelling specific Arabic phenomena, such as implicit "open set" semantic relations and scattered morphological cues. Furthermore, the study explores the potential for Linguistic Linked Open Data (LLOD) integration by establishing a scalable prefix-based referencing system that facilitates the resource's inclusion in the semantic web. The result is an interoperable, machine-tractable resource that provides a reproducible workflow for the retro-digitization of complex legacy bilingual lexicons within the Arabic NLP and Digital Humanities communities.

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21.
arXiv (CS.AI) 2026-06-16

Adaptive inference and function vectors in deep transformers

作者:
Ravin Raj↗Gautam Reddy↗

arXiv:2606.16694v1 Announce Type: cross Abstract: Transformers are widely used as a general-purpose substrate for learning complex correlations between a large collection of coupled variables, but their internal mechanisms have remained mysterious. We introduce a theory of a deep transformer as a mean-field interacting system that implements distributed inference, subject to constraints on communication, locality and depth. We show that such a system can exploit internal state representations ('function vectors') to infer a latent context variable at increasingly finer scales over its layers. In an in-context regression task, the theory predicts a non-trivial relationship between non-Gaussian, hierarchical structure in the latent context variable, and transformer depth. Predictions are tested using constrained linear attention transformers and demonstrate adaptive inference in deep architectures. Feedforward blocks and depth enable transformers to implement a much richer class of in-context learning algorithms than previously described.

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22.
Nature (Science) 2026-06-10

Deep learning four decades of human migration

作者:
Thomas Gaskin↗

Human migration is a fundamental driver of global demographic change, shaping population structure, labour markets and social policy across countries1–3. Although long-term migration patterns are often linked to economic development4, they can shift rapidly in response to shocks such as conflict, environmental crises and political change5. Despite its importance, migration remains difficult to measure consistently: existing data are sparse, concentrated in high-income settings and are fragmented across incompatible definitions, temporal resolutions and data types6–8. Past efforts have relied on partial datasets, including flow records, stock estimates and model-based reconstructions with limited coverage9–14. A central challenge is therefore to construct a globally consistent, high-resolution account of migration flows over time. Here we present a new dataset of annual origin-destination migration across 230 countries and regions from 1990 to the present, integrating diverse data sources into a unified modelling framework. By combining official statistics, census-based stocks, net migration estimates and past flow reconstructions, our approach produces temporally detailed and spatially comprehensive estimates that substantially extend existing resources. Using an ensemble of deep recurrent neural networks informed by geographic, economic, cultural and political covariates, we capture both persistent trends and short-term responses to changing conditions—all while propagating uncertainty to generate confidence bounds. Our results outperform existing five-year flow estimates on held-out data and provide finer temporal resolution, revealing previously obscured dynamics in global migration patterns. This framework highlights regions in which uncertainty remains high and data collection is most urgently needed. By releasing all data, code and trained models, we provide a transparent and reproducible foundation for future work. These advances enable a more timely and detailed understanding of human mobility, with implications for research and policy in an increasingly dynamic global system. A global annual migration-flow dataset (1990–2024) is produced using deep-learning models and diverse sources to estimate movements across 230 countries with improved temporal resolution, coverage and uncertainty estimates.

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23.
arXiv (CS.CV) 2026-06-15

Improving Lunar Topography with Deep Learning Schrödinger Bridges

作者:
Matthew Repasky↗Erwan Mazarico↗Michael K. Barker↗Stefano Bertone↗Terence J. Sabaka↗Yao Xie↗

Increasing the resolution of planetary topography models can enable a better understanding of surface processes and geomorphology; however, existing analytical super-resolution methods are expensive and difficult to apply at large scales. Generative models provide the tools to learn complex relationships within data and can be applied at scale due to hardware accelerators and parallelization. We present a diffusion-based Schrödinger Bridge (SB) generative modeling approach for lunar topography super-resolution, connecting the distribution of low-resolution topography to that of high-resolution topography, incorporating physically-constraining optical imagery. Our approach is inspired by existing Shape-from-Shading methods, which improve a priori low-resolution topography by using optical images at the target resolution. We train SBs on a novel dataset of rendered lunar topography, emulating optical imagery from the Lunar Reconnaissance Orbiter Narrow Angle Camera. The result is a flexible approach for topography super-resolution which can provide pixel-level uncertainties in the reconstruction.

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24.
medRxiv (Medicine) 2026-06-16

Validation of a Smartphone-Image-Based Computer-Vision Model for Lean Mass and Body Fat Estimation Against Dual-Energy X-ray Absorptiometry

作者:
Reynolds↗Gerard↗Jordan↗Streby↗Stoll↗Bowers↗Hewitt↗Bargamian↗Sapper↗Burdick↗T. E↗Kackley↗…

Introduction Body composition, rather than body weight alone, is an increasingly important health metric, and preservation of lean mass has become a central concern in obesity treatment, aging, and chronic disease management. Dual-energy X-ray absorptiometry (DXA) provides accurate assessment of fat and lean tissue, but its cost and logistical requirements limit repeated measurement. Computer-vision approaches show promise for estimating adiposity from smartphone images, but lean-mass estimation remains less established. Methods We evaluated a computer-vision body composition model, applied to consumer-grade smartphone photographs, against DXA in a held-out validation sample of 195 adults from an ongoing cross-sectional study. Body fat percentage and total lean mass percentage were co-primary outcomes; for total lean mass percentage, an image-only configuration (no added covariates) was pre-specified as primary. Agreement was quantified using Lin's concordance correlation coefficient (CCC) as the lead statistic, with Pearson correlation, mean absolute error, root mean square error, mean bias, and Bland-Altman limits of agreement. In secondary analyses, appendicular lean mass and total lean mass percentage were each estimated with and without routine anthropometric and demographic inputs (body weight, height, age, and sex). Results Total lean mass percentage agreed with DXA from image features alone (CCC 0.916). Body fat percentage, estimated with routine inputs added, agreed at least as closely (CCC 0.930). Adding routine inputs barely changed agreement for total lean mass percentage but markedly improved it for appendicular lean mass, an absolute quantity that scales with body size. Conclusions A smartphone-image-based model estimated both body fat and lean mass with strong agreement to DXA, with lean mass percentage from image features alone. The approach needs no fixed equipment or ionizing radiation. Whether it can track change over time, including in incretin-based weight loss where lean mass preservation is a concern, was not assessed in this cross-sectional study.

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25.
arXiv (quant-ph) 2026-06-11

Dark state spectroscopy in nonlinear waveguide quantum electrodynamics

作者:
Shay Nadel↗Amir Sivan↗Aviv Karnieli↗

arXiv:2606.11997v1 Announce Type: new Abstract: Quantum systems face a fundamental trade-off: they must remain decoupled from the environment to maintain long coherence times, yet they require interactions with the environment to be accessible for measurement. As a prime example, emitter arrays coupled to waveguides facilitate collective modes that, owing to interference, can suppress radiation into the waveguide. While complete destructive interference creates perfectly dark states with infinite lifetimes, their inherent decoupling makes them unmeasurable in standard waveguide quantum electrodynamics. Consequently, current approaches must rely on system non-idealities that permit measurement but limit the coherence times. In this work, we lift this limitation by proposing the use of weakly squeezed light generated in \{chi}(2) nonlinear waveguides for the spectroscopy of completely dark states. We show that the fluorescence spectrum probes transitions between the dressed dark states of the emitter array. This work paves the way towards the measurement and control of dark states, with applications for robust quantum memories, computation, and communication.

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