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01.
bioRxiv (Bioinfo) 2026-06-24

A comprehensive analysis of calreticulin mutants reveals distinct biophysicochemical proprieties with a potential for refined targeted therapies

作者:
Kurt↗O. N↗Civelek↗Ozturk↗Chachoua↗

Calreticulin mutations in myeloproliferative neoplasms result in the replacement of the C-terminus acidic sequence with a positively charged tail that causes pathological activation of the thrombopoietin. The two canonical variants are Type-1 and Type-2. The remaining are mainly classified as Type-1 or Type-2 like based on the wild type sequence retained. Here, we performed in silico biophysicochemical analyses of 76 CALR exon 9 frameshift variants by their sequence and predicted biophysical properties, complemented by structural modeling of the mutant homodimers. Beyond confirming the Type-1 versus Type-2 distinction, we found that the Type 1-like variants form a continuum of charge architecture along which two reproducible subgroups can be identified, rather than sharply separated classes. This work refines the conventional mechanism-based classification into a charge-resolved framework and provides testable hypotheses linking novel-tail chemistry to receptor activation in CALR-mutant neoplasms and paves the way for improved targeted therapies based on individual mutants characteristics

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02.
arXiv (CS.AI) 2026-06-25

Velocity Prediction in Automatic Guitar Transcription

作者:
Jackson Loth↗Xavier Riley↗Simon Dixon↗Emmanouil Benetos↗

arXiv:2606.24912v1 Announce Type: cross Abstract: Automatic Music Transcription (AMT) models have achieved a high level of success in polyphonic transcription of various instruments. Velocity, typically a measure of note intensity, is less commonly predicted in these models due to the absence of velocity labels in available datasets and lack of a proper definition for instruments other than piano. We present a methodology and model for velocity prediction in Automatic Guitar Transcription (AGT) which uses virtual instruments to generate synthetic training data with velocity labels. We first pretrain a model on this synthetic data. These weights are then transferred to a different model and trained on real guitar audio, allowing the model to retain the working velocity prediction while also achieving high performance and generalisability from the real training data. The velocity prediction is shown to outperform a baseline model which does not use the pretrained velocity weights, when evaluated on synthetic data. In addition, using the pretrained velocity weights offers a small improvement in note transcription, though the magnitude of this improvement is limited and not always significant depending on the testing data. Overall the model achieves results comparable to the state of the art in guitar transcription, while also successfully predicting velocity.

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04.
arXiv (CS.LG) 2026-06-12

Bulk-Calibrated Credal Ambiguity Sets: Fast, Tractable Decision Making under Out-of-Sample Contamination

作者:
Mengqi Chen↗Thomas B. Berrett↗Theodoros Damoulas↗Michele Caprio↗

arXiv:2601.21324v2 Announce Type: replace-cross Abstract: Distributionally robust optimisation (DRO) minimises the worst-case expected loss over an ambiguity set that can capture distributional shifts in out-of-sample environments. While Huber (linear-vacuous) contamination is a classical minimal-assumption model for an $\varepsilon$-fraction of arbitrary perturbations, including it in an ambiguity set can make the worst-case risk infinite and the DRO objective vacuous unless one imposes strong boundedness or support assumptions. We address these challenges by introducing bulk-calibrated credal ambiguity sets: we learn a high-mass bulk set from data while considering contamination inside the bulk and bounding the remaining tail contribution separately. This leads to a closed-form, finite $\mathrm{mean}+\sup$ robust objective and tractable linear or second-order cone programs for common losses and bulk geometries. Through this framework, we highlight and exploit the equivalence between the imprecise probability (IP) notion of upper expectation and the worst-case risk, demonstrating how IP credal sets translate into DRO objectives with interpretable tolerance levels. Experiments on heavy-tailed inventory control, geographically shifted house-price regression, and demographically shifted text classification show competitive robustness-accuracy trade-offs and efficient optimisation times, using Bayesian, frequentist, or empirical reference distributions.

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05.
arXiv (CS.CV) 2026-06-24

Face versus Body Tracking for Human-Robot Interaction: An Egocentric Dataset

作者:
Jessica Wenninger↗Gabriel Skantze↗

Meaningful human-robot interaction (HRI) requires a robot to continuously assess user engagement through persistent user tracking. However, state-of-the-art Multi-Object Tracking models are heavily optimized for surveillance or autonomous driving. A social robot faces distinct egocentric challenges, such as humans moving in unpredictable nonlinear patterns, obstructing each other, or leaving and reentering the scene. These dynamics trigger frequent identity switches (IDSW), causing the robot to lose its footing mid-conversation. To address this, we introduce a focused, custom-annotated egocentric dataset collected via the Furhat robot. We present a systematic evaluation isolating detection errors from tracking logic, comparing face versus body tracking, and assessing the impact of extended memory and appearance re-identification (ReID). Results indicate that increasing temporal memory mitigates prolonged occlusions but fails on complex dynamic events. Integrating ReID resolves complex switches but exhibits opposing effects: it substantially improves body tracking stability, yet causes facial IDSW to spike due to profile angle sensitivity. Ultimately, our optimized pipeline reduces IDSW by 49% compared to a standard tracking-by-detection baseline, effectively mitigating interaction breakdowns. As standard benchmarks lack dense, close-quarter occlusions, this work highlights the critical need for natively captured social dynamics to truly validate HRI perception models.

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

GUMP-Net: An interpretable model-data-driven intelligent algorithm for multi-class pelvic segmentation

作者:
Liheng Wang↗Yinghui Zhang↗Licheng Zhang↗Hailin Xu↗Qiyong Cao↗Chong Chen↗

Pelvic segmentation is one of the most important and fundamental research problems in precise and intelligent diagnosis and treatment, as well as surgical planning and navigation for pelvic fractures. By combining an improved geodesic active contour model with deep neural networks, we propose GUMP-Net, an interpretable model-data-driven intelligent algorithm for multi-class pelvic segmentation, in which three network modules are designed to constitute the overall segmentation framework together: the object detection module for automatic level set initialization, the edge detector module for learning an anatomy-aware edge detector function and the iteration module for deep level set evolution. Leveraging the advantages of level set representation and deep learning, GUMP-Net shows more accurate, robust and consistent segmentation performance, especially in small training data situation, compared to the state-of-the-art methods. Extensive experiments on pelvic datasets demonstrate the rationality and effectiveness of the proposed algorithm. Further experiments extended to ankle dataset indicate broader applications to other anatomies. The proposed algorithm not only provides an efficient segmentation method for complex fracture reduction, but also gives an interpretable geometric perspective for understanding deep learning segmentation.

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

SpikF-GO: Spiking Fourier Graph Operators for Multivariate Time Series Forecasting

作者:
Jafar Bakhshaliyev↗Niels Landwehr↗

arXiv:2606.13901v1 Announce Type: new Abstract: Spiking Neural Networks (SNNs) have emerged as an energy-efficient alternative to conventional neural networks, demonstrating strong performance in computer vision and robotics. More recently, SNNs have been applied to time series forecasting (TSF), with methods exploring spiking temporal backbones, spike-compatible positional encodings, Fourier-domain processing, and redesigned neuron dynamics. However, existing SNN forecasting approaches process variables independently, lacking explicit mechanisms for modeling inter-variable dependencies. This is a critical limitation in multivariate settings, where cross-variable correlations carry substantial predictive information. We propose Spiking Fourier Graph Operators (SpikF-GO), which addresses this gap by combining a hypervariate graph formulation in which every scalar observation becomes a graph node with spike-driven spectral processing. SpikF-GO introduces a Hard Concrete frequency gate for learnable sparse frequency selection and a Complex LIF gate that applies independent spiking neurons to real and imaginary Fourier components, preserving binary, event-driven computation throughout the spectral domain. We further present a variant incorporating Central Pattern Generator-based positional encodings for stronger long-range temporal modeling. Evaluated on eight benchmarks under a unified experimental protocol, SpikF-GO achieves the best average rank among all SNN methods and outperforms its ANN counterpart, FourierGNN, at reduced energy cost. SpikF-GO maintains competitive accuracy even at substantially smaller embedding dimensions, thereby achieving significant energy reductions. To our knowledge, this is among the first works to bring graph-based multivariate modeling into the spiking domain for TSF and the first to provide a unified comparison across SNN forecasting architectures under a common experimental protocol.

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08.
bioRxiv (Bioinfo) 2026-06-12

Systematic functional annotation of thousands of BAHD acyltransferases in plant genomes using Protein Language Model and phylogenomic tools

作者:
Smith↗Yuan↗Melissinos↗Satani↗Grissom↗Moghe↗G. D↗

The functional annotation of plant genes lags significantly behind their genomic annotation. Closing this gap requires thorough cataloging of reported protein activities alongside predictive methods that scale beyond sequence-similarity inference. Focusing on the BAHD acyltransferase enzyme family as a model, we assembled FuncZymeDB-BAHD, a large database of 2,705 LLM-retrieved and curated enzyme-acceptor-donor activities covering 336 BAHDs from 156 plant species, a 2-to-6-fold expansion over Swiss-Prot and prior compilations. We further developed FuncPred-OG, which maps queries to orthologous groups and previously characterized enzymes in FuncZymeDB-BAHD, returning hits with high evidence provenance. FuncPred-OG enabled functional prediction of over half of BAHDs across 85 plant proteomes, of which five novel predictions were validated via in vitro assays and recent studies. For the remaining BAHDs without FuncPred-OG annotation, we developed FuncPred-AI, where logistic-regression classifiers trained on protein language model embeddings achieved high Area-Under-the-Precision-Recall-curve (AUPR) scores and correct-hit rates up to 93%. FuncPred-AI yielded >1 probable donor/acceptor annotation for 99.9% (8894/8897) of BAHDs in our pan-plant dataset. Finally, the FuncPred workflow and datasets were deployed on a web portal for broader utilization, potentially reducing experimentalist efforts for selecting candidates from days to minutes. Overall, this framework provides a generalizable template for functional annotation of entire enzyme families.

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09.
arXiv (math.PR) 2026-06-16

The Ornstein$-$Uhlenbeck process on $\mathscr P_2$ with a volatility operator

作者:
Martin Grothaus↗Simon Wittmann↗

arXiv:2606.14917v1 Announce Type: new Abstract: We analyze a diffusion ${(\mu_t)}_{t\geq 0}$ on the $2$-Wasserstein space $\mathscr P_2$ over $\mathbb R^d$ for which \begin{equation*} |\mu_t|_2^2-|\mu_0|_2^2-2ct+2\int_0 ^t|\mu_s|_2^2\,d s,\qquad t\geq 0, \end{equation*} is a martingale, where the constant $c\in(0,\infty)$ equals the trace of a volatility operator on a Hilbert space and $|\mu_t|_2:=(\int_{\mathbb R^d}x^T x\mu_t(d x ))^{1/2}$. The invariant measure of ${(\mu_t)}_{t\geq 0}$ is a Gaussian on $\mathscr P_2$, as introduced by P. Ren and F.-Y. Wang. Moreover, the Dirichlet form and its generator are given explicitly on a dense subspace of $L^2$.

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

Comparing Linear Probes with Mahalanobis Cosine Similarity

作者:
Zhuofan Josh Ying↗Peter Hase↗Nikolaus Kriegeskorte↗

arXiv:2606.19603v1 Announce Type: new Abstract: Linear probes are widely used in interpretability research and often compared by cosine similarity. The Mahalanobis cosine similarity (MCS) between two directions, which reweights the inner product by test data covariance, is a natural task-aware refinement. Ying et al. (2026) report that a probe's MCS to a reference probe trained on the out-of-distribution (OOD) data near-perfectly linearly predicts the probe's OOD AUROC (R^2 = 0.98). Here, we extend this empirical finding across models, layers, and concept domains, and prove this general phenomenon in closed form: For balanced classes whose projections are Gaussian, OOD AUROC and MCS to the reference probe are linear because both are sigmoid-shaped functions of the probe's signal-to-noise ratio (SNR) on the test data. The theory also predicts when this linearity fails, which we verify empirically. MCS offers a theoretically grounded and empirically effective alternative to Euclidean cosine similarity for comparing linear probes.

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11.
arXiv (CS.AI) 2026-06-24

EMFusion: Uncertainty-Aware Conditional Diffusion Model for Multivariate Narrow-band Exposure Forecasting

作者:
Zijiang Yan↗Yixiang Huang↗Jianhua Pei↗Hina Tabassum↗Luca Chiaraviglio↗

arXiv:2512.15067v4 Announce Type: replace-cross Abstract: The rapid growth in wireless infrastructure has increased the need to accurately estimate and forecast electromagnetic field (EMF) levels to ensure ongoing compliance, assess potential health impacts, and support efficient network planning. While existing studies rely on univariate forecasting of wideband aggregate EMF data, multivariate narrow-band EMF forecasting is needed to capture the inter-operator and inter-frequency variations essential for proactive network planning. To this end, this paper introduces EMFusion, a conditional diffusion-based EMF forecasting framework that integrates diverse contextual factors, such as time of day, season, and holidays, while providing uncertainty-aware probabilistic forecasts. The proposed architecture features a residual U-Net backbone enhanced by a cross-attention mechanism that dynamically integrates external conditions to guide the generation process. Furthermore, EMFusion integrates an imputation-based sampling strategy that treats forecasting as a structural inpainting task, ensuring temporal coherence even with irregular measurements. Unlike standard point forecasters, EMFusion generates empirical probabilistic prediction intervals from the learned conditional distribution, providing uncertainty-aware probabilistic forecasting rather than simple point estimation. Numerical experiments conducted on the multivariate narrow-band EMF datasets demonstrate that EMFusion with the contextual information of working hours outperforms the baseline models with or without conditions. The proposed EMFusion outperforms the best baseline by 23.85% in continuous ranked probability score (CRPS) and 13.93% in normalized root mean square error.

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

DRIFT: Refining Instruction Data via On-Policy Data Attribution

作者:
Zefan Wang↗Lincheng Li↗Tianyu Yu↗Yuan Yao↗

arXiv:2606.18307v1 Announce Type: cross Abstract: Optimizing the training data distribution for Supervised Fine-Tuning (SFT) dictates the capability of Large Language Models (LLMs). While existing data curation methods excel at accelerating training under constrained budgets, they are less suited to elevating the capability upper bound. The challenge here is no longer to identify a smaller subset that preserves performance, but to refine the data distribution toward instances most capable of improving the final model. To address this problem, we explore instance-level data attribution using Influence Functions (IF). We identify that standard IF formulations struggle in this setting due to two structural limitations: a proximity gap caused by off-policy validation targets, and a severe bias towards gradient norm. We propose DRIFT (Data Refinement via On-Policy Influence Functions for Supervised Fine-Tuning). Instead of relying on external reference data, DRIFT utilizes the model's on-policy rollouts as validation targets, which empirically minimizes the parameter proximity gap and better aligns with the local neighborhood assumption of IF. It further applies signed weighting based on trajectory correctness and debiases influence scores against the gradient hacking issue, allowing a small set of validation queries to act as reliable anchors for attributing the full dataset. Experiments on 7B-parameter instruction and reasoning models show that DRIFT consistently raises the performance ceiling on both, outperforming existing data curation baselines.

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13.
medRxiv (Medicine) 2026-06-22

Midlife Measures of General Cognitive Performance in the National Longitudinal Study of Adolescent to Adult Health (Add Health)

作者:
Aiello↗A. E↗Rob↗F. I↗Gross↗A. L↗Bennett↗D. A↗Manly↗J. J↗Plassman↗B. L↗…

Objective: The Add Health Cognitive Assessment, Physical, and Sensory Function Protocol (Add CAPS) was developed to assess cognitive, physical, and sensory function in early midlife in a nationally representative sample in the United States. Using Add CAPS, we developed two general cognitive performance measures. Methods: The sample included 2,525 participants from Add Health Wave VI who completed an in- home assessment of cognitive performance. Confirmatory factor analysis (CFA) was used to derive two general cognitive performance (GCP) scores: (1) a five-domain score based on originally designed cognitive domains (Add CAPS GCP), and (2) a modified score aligned with the Harmonized Cognitive Assessment Protocol (HCAP) framework (Add CAPS GCP-H). We evaluated model fit using Root Mean Square Error of Approximation (RMSEA), Standardized Root Mean Square Residual (SRMR), and Comparative Fit Index (CFI) and tested factor scores for criterion validity. Results: Both models showed good fit (Add CAPS GCP: RMSEA = 0.025, SRMR = 0.031, CFI = 0.968; Add CAPS GCP-H: RMSEA = 0.027, SRMR = 0.033, CFI = 0.962), indicating that they adequately represent the underlying GCP construct. Discussion: The Add CAPS cognitive battery captures a robust, hierarchical structure of GCP across alternative domain specifications. The derived factor scores provide a valuable method for characterizing a person's cognitive baseline during midlife. Importantly, the Add CAPS GCP-H enhances comparability with the HCAP network, supporting cross-cohort analyses of cognitive aging.

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14.
arXiv (CS.CV) 2026-06-11

Mitigating Content Shift and Hallucination in GenAI Image Editing via Structural Refinement

作者:
Luxi Zhao↗Michael S. Brown↗

Generative AI (GenAI) image editors, such as Nano Banana, produce visually compelling results for retouching tasks, enabling non-experts to edit images through text prompts alone. However, the generative nature of these models often introduces spatial misalignment, texture distortion, and content hallucination, all of which are detrimental to downstream workflows that require pixel-level fidelity. We identify a problem setting we call "structure-preserving GenAI fusion" for black-box GenAI image retouching: retain the perceptual enhancements of a GenAI output while enforcing structural faithfulness to the original input image. To address this problem, we propose a post-processing framework that fuses an input image with its GenAI-enhanced counterpart by first establishing coarse spatial and photometric correspondences, then performing a fusion stage that transfers desired enhancements while suppressing hallucinated content. In the absence of direct prior work in this setting, we evaluate our framework against representative methods from photorealistic style transfer and image fusion. Our experiments demonstrate that our method better preserves aesthetic quality while maintaining pixel-level structural consistency and the input resolution.

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15.
arXiv (CS.CV) 2026-06-18

ROSA-TFormer: A Radar-Optical Sensor-Aware Temporal Transformer for Pinus sylvestris Plantation Classification in Northern Shaanxi Using GEE-Derived Sentinel-1/2 Time Series

作者:
Nengbo Zhang↗Chang sheng↗

Accurate identification of Pinus sylvestris var. mongolica plantations is important for monitoring afforestation quality and ecological restoration in northern Shaanxi. This paper proposes ROSA-TFormer, a radar-optical sensor-aware temporal Transformer for P. sylvestris classification using Sentinel-1/2 time-series data generated on Google Earth Engine. The model integrates separate SAR and optical embedding branches, a sensor-aware gate, and temporal attention pooling to capture multi-source seasonal features. Experiments on monthly and half-month point-level datasets show that ROSA-TFormer achieves strong classification performance, with 99.67% overall accuracy, 99.56% macro F1, and 98.91% P. sylvestris F1 on the HalfMonth-dataBig dataset. Spatial block validation and ablation results further indicate the effectiveness of radar-optical temporal fusion and sensor-aware modeling. The results demonstrate the potential of ROSA-TFormer for point-level P. sylvestris plantation classification, while broader wall-to-wall validation remains necessary.

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

GPT-Based Fast Simulation of CLAS12 Detector Hits via Conditional Autoregressive Generation

作者:
Cole Granger↗James Giroux↗Richard Tyson↗Maurizio Ungaro↗Cristiano Fanelli↗

arXiv:2606.16035v1 Announce Type: cross Abstract: Modern particles physics experiments have demonstrated an increasing need for fast, high-fidelity detector simulation as detector components have improved and subsequent computational requirements approach the limits of available resources. Recently, deep generative models have emerged as a promising alternative to traditional Monte-Carlo methods, with recent works drawing inspiration from large language models (LLMs) and self-supervised next-token prediction methods. In this work, we present an application of a GPT-style autoregressive transformer as a fast surrogate model for the calorimeter inside the CLAS12 experiment at the Thomas Jefferson National Accelerator Facility. The model is conditioned on incident momentum and generates realistic detector hits autoregressively across all nine calorimeter layers as sequences of strip, ADC, and TDC tokens. We demonstrate that the model faithfully reproduces hit multiplicity, spatial distributions, energy deposits, and the energy-momentum response of the electromagnetic calorimeter. The generator achieves inference rates exceeding 700 events per second on a single GPU, providing a substantial speedup over traditional Geant4-based simulations while maintaining physics fidelity essential for high-luminosity experimental programs.

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

Learning Object Manipulation from Scratch via Contrastive Interaction

作者:
Tongle Shen↗Caleb Chuck↗Fan Feng↗Biwei Huang↗

arXiv:2606.11525v1 Announce Type: cross Abstract: Contrastive Reinforcement Learning (CRL) has seen recent success in a wide variety of goal-conditioned robotics tasks by learning structured representations of the dynamics. However, despite its success in locomotion and simpler control domains, CRL often struggles in interaction-rich manipulation. We argue that a key source of this difficulty is object-centric interaction, such as contact or grasping, that induces distinct changes in the underlying dynamic modes. In this work, we formulate manipulation dynamics as a piecewise-smooth Markov process and show that interaction-induced mode changes create piecewise nonlinear reachability structures that are difficult for standard CRL energy functions to represent and plan over. Based on this analysis, we introduce Interaction-weighted Resampling (IWR). IWR performs interaction-aware resampling around phases before, during, and after interactions, encouraging the learned representation to preserve the mode boundaries that determine future reachability to capture multi-modal and piecewise nonlinear reachability. Across interaction-centric environments, including 2D dynamic control, robotic manipulation, and robot air hockey, IWR improves both sample efficiency and overall performance over prior CRL methods, with 19.8% average improvement in simulation. Finally, using a sim-to-real pipeline with policies trained by IWR, we demonstrate the first real-world goal-conditioned robot air hockey agent capable of hitting goals, improving success from 25% to 60%. Project Page: IWR-arxiv.github.io.

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

EA-WM: Event-Aware World Models with Task-Specification Grounding for Long-Horizon Manipulation

作者:
Kailin Wang↗Haoxiang Jie↗Yaoyuan Yan↗Jiacheng Zhou↗Zhiyou Heng↗

arXiv:2606.13053v1 Announce Type: cross Abstract: Pretrained-feature world models provide a useful substrate for robot imagination, but visual or latent prediction alone does not determine whether an imagined future satisfies task-relevant events. Long-horizon manipulation requires progress signals that are relational, predicate-level, and physically grounded: whether an object has moved, whether a drawer or contact state has changed, whether a placement predicate is satisfied, and whether a candidate future is reliable enough for execution. We introduce EA-WM, an event-aware world-model framework that augments frozen visual-feature dynamics with task-specification-grounded event prediction and verification. EA-WM rolls out candidate futures in pretrained visual-feature space, decodes them into structured event states, and scores them using task-progress, semantic-consistency, physical-feasibility, and uncertainty terms. The verifier guides sampling-based planning, gates candidate actions, and, in the contact-sensitive LIBERO wine-rack setting, selects among PPOgenerated proposals. Across navigation, deformable-object, wall-constrained, and languagedescribed manipulation studies, EA-WM shows that event-aware verification can make featurespace world models more interpretable and better aligned with task progress.

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19.
arXiv (CS.CV) 2026-06-25

Benchmarking the Alignment of Data-Quality Metrics, Human Judgment and Land-Cover Segmentation Performance for Earth Observation

作者:
\"Umit Mert \c{C}a\u{g}lar↗Alptekin Temizel↗

Volume and quality of datasets are crucial for deep learning model training, yet they are often constrained by availability and data acquisition costs. Synthetic data augmentation can extend existing datasets with realistic images, and the quality of these images is generally assessed through fidelity metrics such as FID, KID, IS, LPIPS and SSIM that measure structural or distributional similarity. However, such metrics, including the widely used FID, focus on visual fidelity without reflecting downstream utility, and can diverge from human perception under perturbations that are imperceptible to human observers. In this work, we systematically evaluate Earth observation datasets alongside synthetic counterparts generated by deep generative models, comparing automatic metrics against human perception and downstream tasks. Our results reveal a stark misalignment: semantics-preserving perturbations such as rotation drastically alter metric scores while leaving human recognition unaffected, and synthetic samples that score poorly on automatic metrics achieve comparable or higher perceived realism, and can improve downstream performance when combined with real data. By benchmarking semantic segmentation models trained on mixed real-synthetic datasets, we demonstrate that quality metrics rooted in ImageNet-pretrained feature spaces are unreliable indicators for geospatial data. Our findings underscore that automatic quality evaluation of synthetic datasets should be grounded in downstream task performance and human evaluation.

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20.
bioRxiv (Bioinfo) 2026-06-23

Learning interpretable structural similarity from tandem mass spectra for small molecule analog discovery

作者:
Piedrahita Giraldo↗J. S↗Da Silva↗K. M↗Zare Shahneh↗M. R↗Wang↗Laukens↗De Vijlder↗Bittremieux↗

Analog discovery remains a central bottleneck in mass spectrometry-based untargeted metabolomics, as conventional spectral similarity scores poorly reflect molecular structure. We introduce SIMBA, a transformer-based model that infers two interpretable graph-based distances, maximum common edge subgraph and substructure edit distance, directly from tandem mass spectra. SIMBA consistently retrieves structurally closer analogs than existing methods, enabling structure-aware small molecule identification beyond exact spectral matching.

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21.
arXiv (CS.LG) 2026-06-24

A Robust Model-Based Approach for Continuous-Time Policy Evaluation with Unknown Lévy Process Dynamics

作者:
Qihao Ye↗Xiaochuan Tian↗Yuhua Zhu↗

arXiv:2504.01482v3 Announce Type: replace-cross Abstract: This paper develops a model-based framework for continuous-time policy evaluation (CTPE) in reinforcement learning, incorporating both Brownian and Lévy noise to model stochastic dynamics influenced by rare and extreme events. Our approach formulates the policy evaluation problem as solving a partial integro-differential equation (PIDE) for the value function with unknown coefficients. A key challenge in this setting is accurately recovering the unknown coefficients in the stochastic dynamics, particularly when driven by Lévy processes with heavy tail effects. To address this, we propose a robust numerical approach that effectively handles both unbiased and censored trajectory datasets. This method combines maximum likelihood estimation with an iterative tail correction mechanism, improving the stability and accuracy of coefficient recovery. Additionally, we establish a theoretical bound for the policy evaluation error based on coefficient recovery error. Through numerical experiments, including a real-data BTC price experiment, we demonstrate the effectiveness and robustness of our method in recovering heavy-tailed Lévy dynamics and verify the theoretical error analysis in policy evaluation.

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22.
arXiv (CS.AI) 2026-06-15

The Weight Norm Sets the Grokking Timescale: A Causal Delay Law

作者:
Truong Xuan Khanh↗Doan Hoang Viet↗Luu Duc Trung↗Phan Thanh Duc↗

arXiv:2606.13753v1 Announce Type: cross Abstract: Grokking is the delayed onset of generalization in neural networks, arising long after they fit the training data. Whether the weight norm causes this delay is disputed: some studies report a critical norm at the transition, others observe grokking with no fixed norm at all. We settle this by intervening on the norm during training rather than only observing it. Under free training with weight decay, networks grok when the weight norm reaches a value Wc that varies little across seeds and learning rates (CV 1 to 2 percent) and grows with the modular base as a power law. When we instead clamp the norm to a fixed multiple rho of Wc and hold it there, the network still groks, but the delay follows T_grok proportional to exp(alpha rho). One exponent, alpha near 7.5, fits this delay across four moduli (R^2 = 0.996). Over the swept ranges the held norm moves the delay by about 19x and the learning rate by only about 2x, and holding the norm above Wc slows grokking rather than preventing it. A final LayerNorm removes the dependence by decoupling weight scale from the network function; without it the exponential law returns. This pinned-norm delay is the exponential counterpart to the logarithmic delay predicted for a freely contracting norm.

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23.
arXiv (CS.CV) 2026-06-17

Visuals Lie, Consistency Speaks: Disentangling Spatial Attention from Reliability in Vision-Language Models

作者:
Logan Mann↗Yi Xia↗Ajit Saravanan↗Ishan Dave↗Saadullah Ismail↗Shikhar Shiromani↗Emily Huang↗Ruizhe Li↗Kevin Zhu↗

Multimodal Foundation Models are increasingly used as reasoning agents, making reliability, knowing when a model may hallucinate, critical. A common intuition, which we call the Attention-Confidence Assumption, holds that reliability follows from "structural" visual perception: tight attention on relevant regions should signal a trustworthy answer, while scattered attention signals confusion. We challenge this through the VLM Reliability Probe (VRP), a systematic cross-family study of reliability signals in contemporary Vision-Language Models (VLMs). We introduce structural-attention metrics, cluster counts (C_k) and spatial entropy (H_s), to quantify the visual encoder's gaze, and track its evolution (Delta H_s) across layers. This reveals a "Symbolic Detachment": models often "Early Lock" visual features only to diffuse attention later, severing early perception from final generation. Contrary to the grounding hypothesis, we find a "Cluster Failure": spatial attention has near-zero correlation (R approx 0.001) with accuracy. Instead, reliability is a phenomenon of generation dynamics and internal-state distributions. Self-Consistency, the agreement rate across sampled reasoning paths, is the dominant predictor of truth (R = 0.429). Scaling causal interventions exposes a sharp architectural divergence: LLaVA locks its prediction in a fragile late-stage bottleneck, whereas PaliGemma and Qwen2-VL distribute reliability globally, staying resilient even when ~50% or more of their most predictive layer is destroyed. For current VLMs, reliability signals are detached from visual grounding maps and are best inferred from generation-time dynamics and hidden-state probes.

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25.
arXiv (CS.CL) 2026-06-11

DEFINED: A Data-Efficient Computational Framework for Fine-Grained Creativity Assessment in Debate Scenarios

作者:
Tongzhou Yu↗Mingjia Li↗Hong Qian↗Wenkai Wang↗Zongbao Zhang↗Yaoyu Jiang↗Xiangfeng Wang↗Aimin Zhou↗Jiajun Guo↗

Human creativity has emerged as a critical competency in the era of large language models. Assessing creativity in complex, open-ended environments is a grand challenge in data mining, currently hindered by a reliance on standardized simple tasks and the scarcity of fine-grained expert data. As an ecologically valid assessment context, debate reflects multiple dimensions of creativity, encompassing both divergent thinking and convergent thinking. Moreover, debate is a data-rich domain, with a large volume of publicly accessible materials. Current mainstream automated scoring methods are poorly suited to complex settings such as debate, and therefore still rely on costly human evaluation. To this end, this paper proposes DEFINED, a data-efficient computational framework for fine-grained creativity assessment in debate scenarios. DEFINED operationalizes debate creativity through a hierarchical eight-dimensional metric system, implemented via a pre-trained autoregressive language model with a hierarchical scoring head that supports both fine-grained and coarse-grained evaluation. Statements and their associated expert scores were obtained from authentic debate competitions, and a constrained data augmentation strategy was employed to address the elite bias inherent in the original data. DEFINED adopts a mixed-granularity training strategy enabling robust learning from limited fine-grained supervision annotated by trained graduate experts. To rigorously validate ecological validity beyond synthetic benchmarks, we incorporate an empirical study with debate-naive participants, utilizing these authentic data to serve as a qualitative case study for mid-to-low proficiency populations. Across our evaluation protocol, our scoring model achieves accurate and stable scoring, outperforming prompt-based large language model evaluators and existing debate scoring methods.

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