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01.
arXiv (CS.AI) 2026-06-15

LLM-Powered AI Agent Systems and Their Applications in Industry

arXiv:2505.16120v3 Announce Type: replace Abstract: The emergence of Large Language Models (LLMs) has reshaped agent systems. Unlike traditional rule-based agents with limited task scope, LLM-powered agents offer greater flexibility, cross-domain reasoning, and natural language interaction. Moreover, with the integration of multi-modal LLMs, current agent systems are highly capable of processing diverse data modalities, including text, images, audio, and structured tabular data, enabling richer and more adaptive real-world behavior. This paper comprehensively examines the evolution of agent systems from the pre-LLM era to current LLM-powered architectures. We categorize agent systems into software-based, physical, and adaptive hybrid systems, highlighting applications across customer service, software development, manufacturing automation, personalized education, financial trading, and healthcare. We further discuss the primary challenges posed by LLM-powered agents, including high inference latency, output uncertainty, lack of evaluation metrics, and security vulnerabilities, and propose potential solutions to mitigate these concerns.

02.
Nature (Science) 2026-06-17

Optical metasurfaces for general vision processing on the edge

Authors:

Large-scale artificial intelligence (AI) models achieve notable performance in computer vision but require substantial computational resources, limiting their deployment on edge devices1,2. Optical neural networks (ONNs) promise reduced latency and energy consumption by making use of the inherent parallelism of light3. However, present ONNs struggle to scale and are confined to simple tasks, owing to the challenges of replicating exact algebraic operations of digital models using physical (analogue) systems. This work introduces a new paradigm that directly embeds core computer vision principles, including similarity-based recognition, attention-guided perception and detail–context fusion, into a large-scale optical metasurface. By unifying optical physics with these computer vision fundamentals, we develop a photonic–electronic engine that overcomes scalability and generality barriers, enabling high-accuracy, general-purpose computer vision at the edge. The resulting system combines a 41-million-parameter optical metasurface front end with a co-designed, ultraefficient 87,000-parameter digital back end, outperforming many digital models with tens of millions of parameters across object detection, segmentation, 3D reconstruction and video understanding. We build a deployable prototype and demonstrate real-time edge visual processing in natural scenes. This work represents a path towards practical optical computing for general vision tasks in complex natural environments, enabling a new paradigm for low-energy, low-latency, real-time on-device vision intelligence. By embedding core computer vision principles into a large-scale optical metasurface, an efficient vision processing system using far fewer parameters is demonstrated to outperform many digital models and enables deployment on edge devices.

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

Style-CCL: Content-Preserving Style Transfer via Curriculum Continual Learning

Content-Preserving Style transfer, given content and style references, remains challenging for Diffusion Transformers (DiTs) due to entangled content and style features. With a reverse triplet synthesis pipeline to build a million-scale training set and a dual-branch Style-Content DiT (SC-DiT) that decouples style and content via separate ROPE embeddings and causal masking, we observe that such a one-stage training paradigm on mixed style categories causes semantic styles to dominate, hindering texture style learning, and harming content preservation. To address these issues, we propose Style-CCL, a Multi-Stage Curriculum Continual Learning framework that trains SC-DiT from semantic (easy) to texture (hard) styles, and from clean to synthetic data, with Random Memory Rehearsal across stages to avoid catastrophic forgetting. Extensive experiments demonstrate that our Style-CCL achieves state-of-the-art performance in three core metrics: style similarity, content consistency, and aesthetic quality.

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

Beyond Similarity: Temporal Operator Attention for Time Series Analysis

arXiv:2605.11287v2 Announce Type: replace-cross Abstract: A persistent paradox in time-series forecasting is that structurally simple MLP and linear models often outperform high-capacity Transformers. We argue that this gap arises from a mismatch in the sequence-modeling primitive: while many time-series dynamics are governed by global temporal operators (e.g., filtering and harmonic structure), standard attention forms each output as a convex combination of inputs. This restricts its ability to represent signed and oscillatory transformations that are fundamental to temporal signal processing. We formalize this limitation as a simplex-constrained mixing bottleneck in softmax attention, which becomes especially restrictive for operator-driven time-series tasks. To address this, we propose $Temporal Operator Attention (TOA)$, a framework that augments attention with explicit, learnable sequence-space operators, enabling direct signed mixing across time while preserving input-dependent adaptivity. To make dense $N \times N$ operators practical, we introduce Stochastic Operator Regularization, a high-variance dropout mechanism that stabilizes training and prevents trivial memorization. Across forecasting, anomaly detection, and classification benchmarks, TOA consistently improves performance when integrated into standard backbones such as PatchTST and iTransformer, with particularly strong gains in reconstruction-heavy tasks. These results suggest that explicit operator learning is a key ingredient for effective time-series modeling.

05.
arXiv (CS.CV) 2026-06-15

Naive Visual Memory is Not Enough: A Failure-Mode Study of GUI Agents

Graphical User Interface (GUI) agents are increasingly used to automate complex computer tasks across applications, websites, and operating systems. To improve their reliability, recent work has introduced experiential memory, where agents retrieve prior trajectories to guide decision-making in similar states. More recent approaches further extend this idea to visual memory by storing and retrieving screenshots from past interactions, providing agents with richer contextual information than text-only memories. However, the effect of visual memory in GUI agents remains insufficiently understood: it is unclear which failures visual memory mitigates, or which failures it exacerbates. To systematically analyze the effect of visual memory, we introduce a taxonomy of four GUI agent failures (i.e., cognitive failure, visual state misunderstanding, hidden operation blindness, and grounding error) that map to distinct stages of the perception-reasoning-action pipeline. We find that prepending full-image memory has a divergent effect on the failure distribution: it reduces state-level failures but worsens action-level ones, and increases hidden operation blindness and grounding error. Motivated by this finding, we propose Action-Grounded Visual Memory (AGMem), an action-grounded memory framework for GUI agents. The core idea of AGMem is to store image crops that capture the local GUI region closely related to a successful action or a recovery, rather than storing full screenshots. Experiments on OSWorld show that AGMem improves task success rates by 33.3 % over full-image memory. These results demonstrate that AGMem is an effective representation for visual memory in GUI agents.

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

Weighted Bayesian Conformal Prediction

arXiv:2604.06464v2 Announce Type: replace Abstract: Conformal prediction provides distribution-free prediction intervals with finite-sample coverage guarantees, and recent work by Snell \& Griffiths reframes it as Bayesian Quadrature (BQ-CP), yielding powerful data-conditional guarantees via Dirichlet posteriors over thresholds. However, BQ-CP fundamentally requires the i.i.d. assumption. Meanwhile, weighted conformal prediction handles distribution shift via importance weights but remains frequentist, producing only point-estimate thresholds. We propose Weighted Bayesian Conformal Prediction (WBCP), which generalizes BQ-CP to arbitrary importance-weighted settings by replacing the uniform Dirichlet $\Dir(1,\ldots,1)$ with a weighted Dirichlet $\Dir(\neff \cdot \tilde{w}_1, \ldots, \neff \cdot \tilde{w}_n)$, where $\neff$ is Kish's effective sample size. We prove four theoretical results: (1)~$\neff$ is the unique concentration parameter matching frequentist and Bayesian variances; (2)~posterior standard deviation decays as $O(1/\sqrt{\neff})$; (3)~BQ-CP's stochastic dominance guarantee extends to per-weight-profile data-conditional guarantees; (4)~the HPD threshold provides $O(1/\sqrt{\neff})$ improvement in conditional coverage. We instantiate WBCP for spatial prediction as Geographical BQ-CP, where kernel-based spatial weights yield per-location posteriors with interpretable diagnostics. Experiments on synthetic and real-world spatial datasets demonstrate that WBCP maintains coverage guarantees while providing substantially richer uncertainty information.

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

Deep Sleep Classification via EEG Signal Criticality: A Passive BCI Approach for Sleep-Improvement Neurofeedback

arXiv:2606.13017v1 Announce Type: cross Abstract: Automated sleep staging is a fundamental application of passive Brain-Computer Interfaces (pBCI), decoding spontaneous neural states to enable closed-loop interventions independent of user intent. This study evaluates criticality features derived from Detrended Fluctuation Analysis (DFA) for the specific identification of deep sleep (N3). We analyzed $347,232$ EEG epochs from $290$ older women using UMAP manifold learning to visualize state transitions. Subsequently, six classifiers were benchmarked via 10-fold cross-validation, using balanced accuracy to determine the optimal "state-sensing" engine for neurofeedback.Naive Bayes achieved the highest mean balanced accuracy ($87.17\% \pm 0.24\%$), significantly outperforming a fully connected deep neural network (FNN: $81.58\%$) and Random Forest ($80.97\%$). Linear models (LDA: $57.21\%$; SVM: $51.01\%$) performed poorly, indicating that DFA-derived criticality features reside on a distinct, non-linear manifold. Probabilistic decoding of EEG criticality provides a high-accuracy sensing mechanism for pBCIs. This robust classification pipeline supports the development of state-dependent neurofeedback, such as targeted auditory stimulation, to enhance cognitive recovery.

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

A Multi-Modal Sensor Fusion Instrument for Measuring Regional Human Mobility: The Distributed Human Data Engine (DHDE)

arXiv:2603.21639v2 Announce Type: replace-cross Abstract: Accurately estimating human mobility in peripheral regional economies presents a fundamental measurement challenge: physical ground-truth sensors are sparse, behavioral intent signals are heterogeneous, and environmental friction introduces systematic bias into demand inference. We introduce the Distributed Human Data Engine (DHDE), a multi-modal sensor fusion architecture that addresses this challenge by integrating physical instrumentation (Edge-AI cameras), digital intent signals (route search impression metrics), behavioral records (90,350 spending records, 97,719 standardized survey responses), and meteorological data across four geographically distributed nodes in Fukui, Japan. The primary measurement-science contribution is the design, deployment, and cross-node validation of the DHDE as a sparse-sensor compensation instrument: a heterogeneous sensor fusion architecture that anchors non-stationary digital intent signals to concurrent physical ground-truth counts, correcting for systematic bias introduced by meteorological planning friction. The instrument is implemented as an ensemble inference pipeline (Random Forest and Ordinary Least Squares with Newey-West robust inference), calibrated across 397 daily observations and validated by chronological holdout replication across four geographically distinct node types. The primary OLS specification achieved an in-sample explanatory power of R2 = 0.810 and a chronological out-of-sample predictive performance of R2 = 0.683. Results identify an Under-Vibrancy Paradox where macro-regional visitor satisfaction correlates positively with crowd density (Spearman rank correlation rs = +0.150, p = 0.002). We estimate an annual proxy gap of 865,917 intent-implied visits, corresponding to JPY 11.96 billion (USD 72.6 million) in foregone revenue.

09.
medRxiv (Medicine) 2026-06-15

Neural Correlates of Human Food Memory link to Microbial, Homeostatic, and Hedonic Signals: Evidence from a Prebiotic Randomized Clinical Trial

Background Homeostatic and hedonic brain circuits regulate eating behavior but also shape how food memories are encoded and retrieved. Objective We examined neural correlates during food memory encoding and retrieval during functional MRI before and after a 14-day prebiotic intervention in a preregistered, double-blind crossover trial (NCT03829189). Design 55 healthy adults with overweight (19 females, age 28{+/-}6.5, BMI 25-30 kg/m2) underwent 3 Tesla task-based functional MRI before and after dietary intervention of prebiotic (30g inulin/day) or equicaloric placebo for 14 days. Peripheral metabolic, short-chain fatty acids (SCFA), and microbial markers using 16S rRNA analysis were assessed in fasting blood and feces. Results Food memory was enhanced by assigned reward value and engaged brain activity in hedonic regions, including the nucleus accumbens, orbitofrontal cortex, caudate, cingulate, dorsomedial prefrontal cortex, and ventral tegmental area, as well as homeostatic and memory-related such as the hypothalamus and the hippocampus. Higher neural activations during food encoding were related to higher Actinobacteriota abundance, fecal SCFA acetate, and creatinine levels, and lower ghrelin levels. Activations in reward-related and homeostatic brain areas partially correlated with insulin, glucagon-like peptide-1, leptin, and thyroid-stimulating hormone levels. Neural activations related to food memory decreased after prebiotic intervention. The prebiotic supplementation induced decrease of hippocampal activity during food encoding related to changes in gut microbiota Firmicutes abundance. Conclusions This study indicates that neuronal food-related memory processes depend on homeostatic and hedonic brain signals modulated by the gut-brain axis. Our findings raise implications for the treatment of obesity and substance use disorder.

10.
arXiv (CS.AI) 2026-06-16

PH-KAN: Port-Hamiltonian Kolmogorov-Arnold Network

arXiv:2606.14708v1 Announce Type: cross Abstract: Data-driven machine learning approaches have become increasingly attractive for nonlinear system identification, but standard models often fail to preserve the underlying physical structure and remain difficult to interpret, especially when no analytical model is available. In this context, port-Hamiltonian (pH) models provide a natural physics-informed representation. However, when these models are parameterized with standard multilayer perceptrons (MLPs), the learned constitutive components often remain poorly interpretable. In this paper, we propose a structure-preserving identification framework for nonlinear port-Hamiltonian systems based on Kolmogorov-Arnold Networks (KANs). The proposed PH-KAN model parameterizes the interconnection matrix, dissipation matrix, Hamiltonian, and input mapping using dedicated KAN blocks, while enforcing the port-Hamiltonian constraints by construction. This yields constitutive representations in which the nonlinear functions defining the identified pH components can be explicitly inspected, leading to a more interpretable model than with standard MLP-based parameterizations.

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

REVEAL++: Differentiable Phenotypic Grouping for Vision-Language Retinal Modeling of Alzheimer's Disease Risk

arXiv:2606.19522v1 Announce Type: new Abstract: The retina offers a noninvasive window into neurodegenerative disease, capturing subtle structural patterns associated with a risk of future cognitive decline. Vision-language alignment frameworks such as REVEAL have shown that pairing retinal fundus images with structured clinical risk narratives improves early prediction of Alzheimer's disease (AD). A key design choice in these approaches is the use of phenotypic grouping, where individuals with similar risk profiles are treated as multi-positive pairs during contrastive learning. However, existing methods operationalize phenotypic similarity as a discrete construct, relying on hard group assignments that impose rigid supervision and decouple group formation from representation learning. We propose a continuous formulation of phenotypic structure within contrastive learning. Rather than assigning samples to fixed clusters, we model inter-subject similarity as a differentiable weighting function derived from intra-modality embedding similarities in both retinal images and risk profiles. These weights define soft multi-positive relationships through a continuous aggregation operator, enabling graded supervision that reflects the spectrum nature of disease risk. We further introduce a soft-target contrastive objective that jointly learns cross-modal alignment and phenotypic structure in an end-to-end manner. Evaluated on UK Biobank retinal imaging data for incident AD prediction, the proposed framework consistently outperforms discrete group-based contrastive learning and standard vision-language baselines. By treating phenotypic similarity as a learnable, continuous signal rather than a fixed grouping rule, our approach provides a principled and robust foundation for population-scale neurodegenerative risk modeling from multi-modal retinal and clinical data.

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

Agents' Last Exam

Recent AI systems have achieved strong results on a wide range of benchmarks, yet these gains have not translated into economically meaningful deployment across many professional domains. We argue that this gap is largely an evaluation problem: widely used benchmarks lack sustained performance measurement on real and economically valuable workflows. This paper introduces Agents' Last Exam (ALE), a benchmark designed to evaluate AI agents on long horizon, economically valuable, real world tasks with verifiable outcomes. Developed in collaboration with 250+ industry experts, ALE covers non-physical industries defined with reference to O*NET / SOC 2018 (the U.S. federal occupational taxonomy). It is organized around a task taxonomy with 55 sub fields grouped into 13 industry clusters covering 1K+ tasks. Current results show that the hardest tier remains far from saturated: across mainstream harness and backbone configurations, the average full pass rate is below 1%. ALE is designed as a living benchmark: its task pool grows continuously as new workflows and industries are onboarded. More broadly, ALE is intended not merely as another leaderboard, but as an instrument for closing the gap between benchmark success and GDP relevant impact.

13.
Science (Express) 2026-04-23

Structural N- and O-glycans revealed by high-resolution cryo-EM analysis of tubular mastigonemes | Science

Authors: Unknown Author

The chemical complexity and non-templated biosynthesis of glycans have posed significant challenges for establishing sequence-structure relationships. Here we report cryo-EM structures of tubular mastigonemes from a golden alga species, Ochromonas danica , in which a large number of N- and O-glycans are resolved at 1.8-2.2 Å resolution. Beyond high-mannose and complex N-glycans, we identify a non-canonical N-glycan on the Ala- Asn -Asp (A N D) motif. The surface spikes comprise dense O-glycans coating PSXX tetrapeptide repeats, with two glycans linked on trihydroxylated proline and one on serine per repeat. In addition to various types of sugars and their covalent modifiers, water molecules (>10% of resolved volume) and cations are clearly resolved and mediate the structural assembly. Our study establishes a framework for investigating glycan folding in high-order biological assemblies.

14.
arXiv (CS.AI) 2026-06-19

Automating SKILL.md Generation for Computer-Using Agents via Interaction Trajectory Mining

arXiv:2606.20363v1 Announce Type: new Abstract: Explicit skill libraries make computer-using agents easier to inspect, but it remains unclear whether such libraries can be mined from interaction data in a way that improves downstream policies. We study this question through a three-stage pipeline that segments GUI trajectories, clusters segments into candidate skills, and trains a skill-aware policy from the resulting annotations. The mined clusters are readable on the source benchmark: five of eight clusters have at least 0.95 purity against InteraSkill Workflows labels. However, readability does not imply transfer. GRPO improves IW skill-step accuracy only from 18.5\% to 20.5\%, leaves BrowseComp+ essentially unchanged, and underperforms trivial frequency priors on key source-domain metrics. We therefore present the method as a diagnostic study: trajectory mining can expose inspectable skill structure, but the current boundary detector, orderless segment representation, and offline reward model are insufficient for reliable cross-domain policy improvement.

15.
arXiv (CS.LG) 2026-06-16

Towards CONUS-Wide ML-Augmented Conceptually-Interpretable Modeling of Catchment-Scale Precipitation-Storage-Runoff Dynamics

arXiv:2510.02605v2 Announce Type: replace Abstract: While many modern studies are dedicated to ML-based large-sample hydrologic modeling, these efforts have not necessarily translated into predictive improvements that are grounded in enhanced physical-conceptual understanding. Here, we report on a CONUS-wide large-sample study (spanning diverse hydro-geo-climatic conditions) using ML-augmented physically-interpretable catchment-scale models of varying complexity based in the Mass-Conserving Perceptron (MCP). Results were evaluated using attribute masks such as snow regime, forest cover, and climate zone. Our results indicate the importance of selecting model architectures of appropriate model complexity based on how process dominance varies with hydrological regime. Benchmark comparisons show that physically-interpretable mass-conserving MCP-based models can achieve performance comparable to data-based models based in the Long Short-Term Memory network (LSTM) architecture. Overall, this study highlights the potential of a theory-informed, physically grounded approach to large-sample hydrology, with emphasis on mechanistic understanding and the development of parsimonious and interpretable model architectures, thereby laying the foundation for future models of everywhere that architecturally encode information about spatially- and temporally-varying process dominance.

17.
arXiv (CS.CV) 2026-06-11

ParseFixer: An Agentic Framework for Document Parsing via Selective Multimodal Correction

In this report, we present our third-place solution for the DataMFM Challenge Track 1: Document Parsing. This track requires models to recover structured Markdown documents from document page images while preserving textual content and document structure. To address the complementary requirements of accurate content recovery and faithful structure reconstruction, we propose ParseFixer, an agentic framework for backbone parsing and selective correction. ParseFixer consists of two key modules: Full-Page Backbone Parsing (FBP) and Agentic Selective Correction (ASC). FBP produces stable initial Markdown outputs with MinerU2.5 Pro, while ASC detects high-value parsing failures and repairs them through a verify-and-rollback correction process. By placing selective multimodal correction after open-source backbone parsing, ParseFixer improves the recovery of key document elements without rewriting reliable backbone predictions. On the test set, our final system achieves an overall score of 61.78 and ranks third in Track 1, demonstrating its effectiveness for accurate document parsing. Our code will be released at: https://github.com/iLearn-Lab/CVPRW26-ParseFixer.

18.
arXiv (CS.LG) 2026-06-11

Multi-agent rendezvous in fluid flows via reinforcement learning

arXiv:2606.11274v1 Announce Type: cross Abstract: Rendezvous is a critical task for multi-agent systems, requiring agents to coordinate to meet at an unspecified location. However, achieving this in fluid environments presents a challenge, as it remains unclear how agents can exploit underlying fluid kinematics to facilitate convergence. In this study, we adopt a multi-agent reinforcement learning (MARL) approach to develop physics-informed rendezvous strategies in vortical flows. Compared to a naive strategy, where agents navigate toward their counterparts, MARL strategies significantly improve the rendezvous rate. MARL strategies also show transferability across varying vortex intensities, vortex scales, and swarm sizes. By breaking the symmetry of the state-action map, MARL strategy leverages a non-intuitive mechanism that prevents agents from becoming trapped in separate vortices, thereby enhancing rendezvous success. Additionally, a heuristic strategy is extracted from the learned strategy and also outperforms the naive strategy. Furthermore, a theoretical analysis demonstrates that fluid deformation impedes the rendezvous process. Large finite-time Lyapunov exponents identify where fluid effects separate adjacent agents, suggesting that targets should be planned in weak-deformation regions. Our findings reveal the important role that agent-fluid interactions play in multi-agent tasks and highlight the MARL capability to explore swarm intelligence in complex flow environments.

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

Kairos: A Native World Model Stack for Physical AI

World models are transitioning from passive visual generators to foundational, operational infrastructure for Physical AI: they must natively acquire world knowledge from heterogeneous experience, maintain persistent states over long horizons, and execute efficiently within real deployment constraints. We introduce Kairos, a native world model stack designed around these requirements. (1) Kairos learns the world by pioneering a Native Pre-training Paradigm governed by a Cross-Embodiment Data Curriculum, which organizes open-world videos, human behavioral data, and robot interactions into a progressive developmental pathway. (2) Kairos maintains the world by unified world understanding, generation, and prediction within a Native Unified Architecture equipped with Hybrid Linear Temporal Attention, where sliding-window attention captures local dynamics, dilated sliding windows capture mid-range dependencies, and gated linear attention maintains persistent global memory. We establish formal theoretical bounds demonstrating that this temporal factorization strictly limits error accumulation, mathematically guaranteeing state propagation across extended horizons. (3) Kairos runs the world by incorporating a Deployment-Aware System Co-Design to support low-latency rollout generation on server and consumer-grade hardware for real-world observation-action-feedback loops. Experiments on embodied world-model, long-horizon, and action-policy benchmarks show that Kairos achieves top level performance while offering a strong efficiency-capability trade-off. Together, these results position Kairos as a cohesive operational foundation for future self-evolving physical intelligence.

20.
arXiv (CS.CV) 2026-06-18

CrossEarth-Gate: Fisher-Guided Adaptive Tuning Engine for Efficient Adaptation of Cross-Domain Remote Sensing Semantic Segmentation

In Remote Sensing (RS), Parameter-Efficient Fine-Tuning (PEFT) has emerged as a key approach to activate the generalizable representation ability of foundation models for downstream tasks. However, existing specialized PEFT methods often fail when applied to large-scale Earth observation tasks, as they are unable to fully handle the multifaceted and unpredictable domain gaps (e.g., spatial, semantic, and frequency shifts) inherent in RS data. To overcome this, we propose CrossEarth-Gate, which introduces two primary contributions. First, we establish a comprehensive RS module toolbox to address multifaceted domain gaps, comprising spatial, semantic, and frequency modules. Second, we develop a Fisher-guided adaptive selection mechanism that operates on this toolbox. This selection is guided by Fisher Information to quantify each module's importance by measuring its contribution to the task-specific gradient flow. It dynamically activates only the most critical modules at the appropriate layers, guiding the gradient flow to maximize adaptation effectiveness and efficiency. Comprehensive experiments validate the efficacy and generalizability of our method, where CrossEarth-Gate achieves state-of-the-art performance on 16 out of 18 cross-domain benchmarks for RS semantic segmentation.

21.
arXiv (CS.LG) 2026-06-19

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

arXiv:2602.20573v3 Announce Type: replace Abstract: Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction. Research has demonstrated that SMILES can be converted to molecular graphs $G = (V, E)$, with atoms as nodes $(V)$ and bonds as edges $(E)$. These molecular graphs can subsequently be used to train graph neural networks (GNN) models. Despite the recent surge in application of GNN (existing and novel architectures) for molecular property prediction, a rigorous benchmark is still lacking. We propose MolGraphBench, a comprehensive benchmark of four commonly used GNN models for molecular property prediction. Benchmarking results demonstrate graph convolutional network (GCN) and graph isomorphism networks (GIN) as the optimal GNN architectures for molecular graph regression tasks, based on absolute performance, training efficiency, transfer learning and prediction quality. The study also indicates the non-complementary nature of molecular fingerprints in the fusion (GNN-FP) framework. Furthermore, our GNN models achieved performance superior or comparable performance to current state-of-the-art GNN baselines across three datasets (GCN with RMSE of $0.518$ on B3DB, GIN-FP with RMSE of $1.022$ on FreeSolv and GIN with MAE of $63.783$ on RT datasets). Findings from this study indicate that type of GNN-layer, should be treated as a tunable hyperparameter rather than a fixed design choice to achieve superior performance.

22.
arXiv (CS.CL) 2026-06-11

Scenario-based Probing and Steering Cultural Values in Large Language Models–Extended Version

Large Language Models (LLMs) are deployed across cultural contexts but often reflect homogenized values inherited from training data. Evaluations of cultural alignment typically rely on direct prompting with survey-style questions, which frequently elicit neutral or safety-aligned responses and fail to capture underlying model preferences. We propose a framework for probing and steering latent cultural representations in LLMs along the two Inglehart–Welzel axes of the World Values Survey (WVS). By translating social value questions into scenario-based behavioral dilemmas, we extract token-level probabilities to measure implicit values and apply activation steering, optionally combined with country-conditioned prompting, to shift model behavior without retraining. Across three open-source LLMs and four target cultures, we find substantial variation in steerability and identify latent entanglement, where interventions along one cultural dimension induce shifts along another. This coupling mirrors correlations in human WVS data and persists across activation, prompt, and hybrid steering. It constrains axis-independent alignment, though general task performance is largely preserved.

23.
arXiv (CS.CL) 2026-06-16

LM-SPT: LM-Aligned Semantic Distillation for Speech Tokenization

With the rapid progress of speech language models (SLMs), discrete speech tokens have emerged as a core interface between speech and text, enabling unified modeling across modalities. Recent speech tokenization approaches aim to isolate semantic information from low-level acoustics to better align with language models (LMs). In particular, previous methods use self-supervised learning (SSL) teachers such as HuBERT to extract semantic representations, which are then distilled into a semantic quantizer to suppress acoustic redundancy as well as capture content-related latent structures. However, these tokenizers often operate at relatively high frame rates, producing token sequences significantly longer than their textual counterparts and hindering seamless integration with pretrained LMs. Although recent methods attempt to reduce the token rate by applying uniform average pooling to SSL features, this can over-smooth content-bearing regions and dilute the structural information, thereby potentially limiting the LM alignment. To address this, we propose LM-SPT, an LM-aligned speech tokenization method based on semantic speech-resynthesis distillation. Instead of directly matching teacher and student features via pooling, LM-SPT resynthesizes speech from semantic tokens only and minimizes the discrepancy between representations extracted from the original and resynthesized waveforms using a frozen, LM-aligned speech encoder. This indirect supervision avoids rigid temporal alignment and encourages dedicated semantic units that are more semantically aligned with LMs under reduced frame rates. Experimental results show that the proposed LM-SPT consistently outperforms previous semantic-enhanced speech tokenizers when applied to SLMs for the tasks of automatic speech recognition and text-to-speech, even without compromising the speech reconstruction fidelity at the codec level.

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

Can Deep Neural Networks Improve Compression of Very Large Scientific Data?

arXiv:2606.14353v1 Announce Type: new Abstract: Error-bounded lossy compression is a fundamental technique for managing the rapidly growing volumes of scientific data produced by modern simulations and observational instruments. Most state-of-the-art-compressors follow a prediction-residual paradigm, where compression effectiveness depends on the quality of the predictor: more accurate predictions generate smaller residuals that are easier to compress. This observation raises a question: can modern machine learning models serve as superior predictors for scientific data compression? Answering this question directly is challenging because developing compression-specific ML predictors requires substantial resources. Instead, we leverage the climate domain where highly accurate pretrained weather forecasting foundation models already exist, making them an ideal testbed. We present a framework that integrates spatial and temporal deep learning models into a conventional error-bounded compression pipeline. The framework supports auto-regressive forecasting models and avoids error accumulation. Using ERA5 climate data as a representative large-scale scientific dataset, we evaluate three distinct ML predictors: a VAEformer-based codec (CRA5), a graph neural network forecaster (GraphCast), and a vision-transformer forecaster (Aurora), against the state-of-the-art compressor SZ3.1 under identical quantization and entropy-coding backends. Our evaluation over approximately 1.7 TB of data reveals a surprising result: although ML predictors generate more accurate predictions and can improve reconstruction quality by up to 91% while achieving up to 9.6x higher compression ratios for highly predictable variables, they do not improve overall dataset-level compression ratio. We show that prediction accuracy alone is insufficient: the spatial structure of the resulting residuals plays a decisive role in entropy coding efficiency.

25.
PLOS Computational Biology 2026-06-17

Deciphering cell type-specific causal genetic effects on brain imaging-derived phenotypes and disorders with single-cell Mendelian randomization

Authors:

by Anyi Yang, Xingzhong Zhao, Xing-Ming Zhao, Yucheng T. Yang Reconstructing causality routes from genetic effects to complex phenotypes in particular cell types is crucial for understanding biological mechanisms underlying the brain-associated phenotypes including imaging-derived phenotypes (IDPs), and brain disorders and behaviors (DBs). Here, we develop a single-cell Mendelian randomization framework to infer cell type-specific causal relationships between gene expression and diverse brain-associated complex phenotypes by integrating single-cell expression quantitative trait loci (cis-eQTLs) and genome-wide association study findings. We identifiy a set of 254 and 217 cis-eQTL target genes (eGenes) that may have causal effects on 112 IDPs and 26 DBs in eight cell types, respectively. These causal eGenes exhibit strong cell type specificity and varied pleiotropy among different types of brain-associated phenotypes. Further integrative analysis reveals putative causality routes among cell type-specific causal eGenes and brain-associated complex phenotypes. Finally, we characterize the spatiotemporal expression patterns of these causal eGenes, and highlight the coordinated associations of the brain-associated phenotypes based on the expression of their causal eGenes. Overall, our study presents a large-scale analysis of the genetic effects of brain structures, disorders and behaviors, providing a catalog of cell type-specific causal eGenes.