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01.
PLOS Medicine 2026-05-13

Contribution of nosocomial transmission to <i>Klebsiella pneumoniae</i> neonatal sepsis in Africa and South Asia: An observational study of infection clusters inferred from pathogen genomics and temporal data

作者:
Erkison Ewomazino Odih↗

by Erkison Ewomazino Odih, Jabir A. Abdulahi, Anne V. Amulele, Matthew Bates, Eva Heinz, Weiming Hu, Kajal Jain, Rindidzani Magobo, Courtney P. Olwagen, John M. Tembo, Tolbert Sonda, Jonathan Strysko, Caroline C. Tigoi, Kyle Bittinger, Jennifer Cornick, Ebenezer Foster-Nyarko, Wilson Gumbi, Steven M. Jones, Chileshe L. Musyani, Carolyn M. McGann, Ahmed M. Moustafa, Patrick Musicha, James C. L. Mwansa, Moreka L. Ndumba, Thomas D. Stanton, Donwilliams O. Omuoyo, Oliver Pearse, Laura T. Phillips, Paul J. Planet, Charlene M. C. Rodrigues, Fatou Secka, Kirsty Sands, Erin Theiller, Allan M. Zuza, Sulagna Basu, Grace J. Chan, Kenneth C. Iregbu, Jean-Baptiste Mazarati, Semaria Solomon Alemayehu, Timothy R. Walsh, Rabaab Zahra, Angela Dramowski, Sombo Fwoloshi, Appiah-Korang Labi, Lola Madrid, Noah Obeng-Nkrumah, David Ojok, Boaz D. Wadugu, Andrew C. Whitelaw, Anudita Bhargava, Atul Jindal, Ramesh K. Agarwal, Alexander M. Aiken, James A. Berkley, Susan E. Coffin, Nicholas A. Feasey, Nelesh P. Govender, Davidson H. Hamer, Shabir A. Madhi, Mari Jeeva Sankar, Kelly L. Wyres, Kathryn E. Holt Background Klebsiella pneumoniae is the leading cause of sepsis among neonates in low- and middle-income countries (LMICs) in Africa and Asia, contributing substantially to the overall burden of antimicrobial-resistant infections and mortality among neonates globally. Pathogen sequencing has been used to investigate case clusters and confirm nosocomial transmission in a small number of neonatal units. Here we utilise pathogen sequence data to estimate the fraction of K. pneumoniae neonatal sepsis attributable to nosocomial transmission in African and South Asian countries. Methods and findings We estimated the proportion of invasive K. pneumoniae disease involved in nosocomial transmission clusters in a given neonatal unit, using single-linkage clustering based on pairwise temporal and genetic distances estimated from bacterial whole-genome sequences aggregated from 10 contributing studies. Analysing 1,523 K. pneumoniae isolates from 27 units in 13 countries in Africa and South Asia between 2013 and 2023, we inferred 156 nosocomial transmission clusters, ranging from 2 to 188 neonates each (83 of the clusters comprised ≥3 cases). Overall, we estimated that 1,035 neonatal infections (68.0%) were part of nosocomial transmission clusters. Excluding the first infection in each cluster as a potential index case, we estimate at least 879 (57.7%) infections were acquired via nosocomial transmission. Sensitivity analyses showed that results were robust to the choice of genetic distance estimation methods and thresholds used to define clusters, and cluster estimates were stable over temporal distance thresholds ranging from 2 to 8 weeks. Isolates were mostly extended-spectrum beta-lactamase (ESBL) producers (90.9%) and included 172 multi-locus sequence types (STs). Fourteen STs, including several globally recognised multidrug-resistant lineages, were associated with transmission clusters at multiple units, and these were collectively responsible for two-thirds of all infections. Carriage of carbapenemase genes (adjusted odds ratio, aOR = 2.08 [95% confidence interval, CI: 1.04, 4.14]; p = 0.04) and ESBL genes (aOR = 2.48 [95% CI: 1.26, 4.90]; p = 0.006) were significantly positively associated with transmission in a logistic regression model with site as a covariate. Limitations of this study include the lack of sufficient clinical data to allow high-resolution investigation of transmission dynamics and lack of facility-level data to investigate contributors to the observed differences in transmission burden across sites. Conclusions Nosocomial transmission contributes to a substantial proportion of K. pneumoniae sepsis in neonatal care units in Africa and South Asia. Reducing transmission within these settings through improved infection prevention and control and other measures could substantially reduce the neonatal sepsis burden. A high burden of transmission clusters is associated with the same drug-resistant lineages that are recognised as high-risk clones associated with hospital outbreaks in high-income countries, indicating global connectivity of the antimicrobial-resistant pathogen population.

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02.
arXiv (CS.CV) 2026-06-18

Semantic Robustness Certification for Vision-Language Models

作者:
Peiyu Yang↗Paul Montague↗Feng Liu↗Andrew C. Cullen↗Amardeep Kaur↗Christopher Leckie↗Sarah M. Erfani↗

Vision-language models (VLMs) are now widely used in downstream tasks. However, real-world applications often expose VLMs to distribution shifts induced by semantic variation (e.g., shape, size, and style). Robustness certification determines if a model's prediction changes when transformations are applied to its input. While most certification frameworks study geometric or pixel-level transformations over inputs, this work proposes a novel framework that enables certifying VLM robustness under semantic-level transformations. Leveraging the open-vocabulary capability of VLMs, we use text prompts as semantic proxies to construct transformations parameterized by an extent that controls the degree of semantic variation. By characterizing the VLM decision boundary in closed form, our framework quantitatively certifies extent intervals for which the predicted class remains unchanged under the semantic transformation. Our framework is the first to certify VLM robustness under semantic-level variations without requiring additional data for each variation, making it practical to apply. Experiments on both synthetic and real-world data show that our framework enables certifying robustness under diverse semantic variations across scenarios.

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04.
arXiv (CS.AI) 2026-06-19

LLM Doesn't Know What It Doesn't Know: Detecting Epistemic Blind Spots via Cross-Model Attribution Divergence on Clinical Tabular Data

作者:
Akshat Dasula↗Prasanna Desikan↗Jaideep Srivastava↗

arXiv:2606.19509v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly applied to structured clinical data, yet whether they can recognize the limits of their own knowledge on such tasks remains unexplored. We study this question through the lens of cross-model attribution divergence with the goal of reducing epistemic uncertainty for structured tasks, comparing Qwen 2.5 7B and XGBoost on a prediction task via attribution divergence analysis. We report four findings. First, LLM verbalized confidence is epistemically vacuous, it outputs a near-constant (0.856-0.937) regardless of whether accuracy is 49% or 75.3%, tracking prompt format rather than prediction quality. Second, the LLM exhibits an inverse difficulty effect: accuracy drops to 64.8% when XGBoost is 99% correct, but matches XGBoost (73.8% vs. 73.1%) when it is moderately uncertain. Third, few-shot examples and SHAP-derived feature evidence are orthogonal, super-additive interventions: they reduce the Attribution Disagreement Score (ADS) from 1.54 to 0.38 and improve accuracy from 49% to 75.3% without training. Fourth, a cross-model calibrator that determined LLM reliability using attribution divergence signals reduces expected calibration error from 0.254 to 0.080, replacing uninformative verbalized confidence with patient-specific reliability estimates, without accessing model internals or requiring repeated inference. We frame these findings as a cold start problem for LLMs on structured data and outline a path toward genuine epistemic self-awareness.

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05.
arXiv (CS.LG) 2026-06-18

A physical adaptive material motor unit neural network: a hygromorph composite material machine

作者:
Charles de Kergariou↗David Correa↗Adam W. Perriman↗Helmut Hauser↗Fabrizio Scarpa↗

arXiv:2606.18275v1 Announce Type: cross Abstract: Advances in novel materials science enable structures to function as intelligent machines by embedding memory and learning capabilities directly into materials. Our work introduces a physical adaptive material motor unit neural network,leveraging a new generation of controllable actuators composed of wood- and carbon black-based composites, sensitive to temperature and relative humidity. These material actuators are assembled into a motor unit-like structure inspired by muscle contraction trigger, forming an intelligent machine capable of dynamic shading control that can be used, for example, in buildings. The machine is governed by a neural network trained on over 350 experimental data points collected under diverse environmental conditions. By establishing a new data-aware backpropagation training, we show that the machine predicts shading responses and learns to predict appropriate behaviour incrementally as the database expands. We also demonstrate the ability of the machine to optimise configurations to achieve similar shading outputs under two distinct conditions.

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

ITNet: A Learnable Integral Transform That Subsumes Convolution, Attention, and Recurrence

作者:
Ashim Dhor↗Rasel Mondal↗Pin Yu Chen↗

arXiv:2606.19538v1 Announce Type: new Abstract: Convolutional networks, recurrent networks, and transformers each encode different inductive biases – locality, sequential memory, and content-dependent pairwise interaction – and have remained mathematically distinct since their inception. We show that this fragmentation reflects not a fundamental diversity in how signals should be processed, but rather incomplete views of a single underlying mathematical object: a learnable integral transform. We introduce the Integral Transform Network (ITNet), a unified architecture built around a learnable kernel that depends jointly on positions and features. This kernel is implemented as a small neural network, specifically an MLP, that models pairwise interactions, enabling the model to adapt its behavior from data. We show that convolution, self-attention (including multi-head), and autoregressive recurrence (including LSTM, GRU, S4, and Mamba) arise as special cases under appropriate parameterizations, and that ITNet is a universal approximator of continuous operators. To make this practical, we develop tiled kernel fusion, importance-weighted Monte Carlo integration, and learned low-rank factorization, enabling efficient and scalable computation. A single ITNet architecture with a shared operator and lightweight modality-specific encoders matches or exceeds specialized baselines on ImageNet-1K , GLUE, ModelNet40, VQA\,v2 and NLVR2. The results demonstrate that a single learned interaction mechanism can recover the behavior of all three architectural families from data.

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

Low-Latency Real-Time Audio Game Commentary System via LLM-Based Parallel Text Generation

作者:
Ryota Kawamatsu↗Anum Afzal↗Yuki Saito↗Shinnosuke Takamichi↗Graham Neubig↗Katsuhito Sudoh↗Hiroya Takamura↗Tatsuya Ishigaki↗

We present a low-latency real-time audio game commentary system that generates spoken commentary directly from live gameplay video. In this end-to-end setting, a key bottleneck is accumulated waiting time; conventional pipelines capture frames, generate text, and synthesize speech sequentially for each utterance, and do not request the next generation until speech playback has completed. This strict sequentiality causes long and unnatural silence between utterances. To address this latency bottleneck, our system runs text generation in parallel with speech playback and buffers multiple candidate utterances ahead of time, enabling immediate synthesis at playback boundaries. Experiments on fast-paced game videos show that our parallel design reduces the mean inter-utterance silence from 9.6 seconds to 0.3 seconds compared to sequential baselines. It also improves similarity to professional speaking–silence timing patterns by over 40 %, and a user study with 120 experienced game players confirms significantly improved perceived speaking rhythm. Our demo video is available at: https://youtu.be/pmrRUlvav8M.

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08.
Nature Biotechnology 2026-06-19

Efficient site-specific gene addition using R2 retrotransposons in tobacco and rice

作者:
Zahir Ali↗

Precise integration of multikilobase DNA fragments remains a major technical barrier in plants. Here we introduce non-long terminal repeat (non-LTR) R2 retrotransposons as a versatile system for targeted gene integration in plants. We reconstituted R2 activity in Nicotiana benthamiana and benchmarked insertion efficiency and fidelity using a TMV-based episomal reporter system. We demonstrate site-specific integration of GFP (2.2 kb) and recombinase-compatible landing pads (0.6 kb) into 28S rDNA arrays, with intact cassette insertion frequencies up to 75% and 53%, respectively. To temporally constrain donor availability and avoid DNA intermediates, we combined in planta effector expression with recombinant RNA virus-mediated donor delivery. We apply R2 retrotransposons for targeted insertion of resistance cassettes within the rDNA of rice callus, achieving integration efficiencies up to 17%. These results position R2 retrotransposons as a double-strand break-free system for RNA-templated insertion of multikilobase gene cassettes at rDNA loci, for safe-harbor trait stacking in plants with potential applications in crop improvement and synthetic biology. Retrotransposons are applied in plants for safe-harbor transgene integration.

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09.
arXiv (quant-ph) 2026-06-19

Unveiling coherent dynamics in non-Markovian open quantum systems: exact expression and recursive perturbation expansion

作者:
Alessandra Colla↗Heinz-Peter Breuer↗Giulio Gasbarri↗

arXiv:2506.04097v2 Announce Type: replace Abstract: We introduce a systematic framework to derive the effective Hamiltonian governing the coherent dynamics of non-Markovian open quantum systems. By applying the minimal dissipation principle, we uniquely isolate the coherent contribution to the time-local generator of the reduced dynamics. We derive a general expression for the effective Hamiltonian and develop a recursive perturbative expansion that expresses it in terms of system-bath interaction terms and bath correlation functions. This expansion provides a systematic tool for analyzing energy renormalization effects across different coupling regimes. Applying our framework to paradigmatic spin systems, we reveal how environmental correlations influence energy shifts and eigenbasis rotations, offering new insights into strong-coupling effects and non-Markovian quantum thermodynamics.

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

CMI-RewardBench: Evaluating Music Reward Models with Compositional Multimodal Instruction

作者:
Yinghao Ma↗Haiwen Xia↗Hewei Gao↗Weixiong Chen↗Yuxin Ye↗Yuchen Yang↗Sungkyun Chang↗Mingshuo Ding↗Yizhi Li↗Ruibin Yuan↗Simon Dixon↗Emmanouil Benetos↗…

arXiv:2603.00610v3 Announce Type: replace-cross Abstract: While music generation models have evolved to handle complex multimodal inputs mixing text, lyrics, and reference audio, evaluation mechanisms have lagged behind. In this paper, we bridge this critical gap by establishing a comprehensive ecosystem for music reward modeling under Compositional Multimodal Instruction (CMI), where the generated music may be conditioned on text descriptions, lyrics, and audio prompts. We first introduce CMI-Pref-Pseudo, a large-scale preference dataset comprising 110k pseudo-labeled samples, and CMI-Pref, a high-quality, human-annotated corpus tailored for fine-grained alignment tasks. To unify the evaluation landscape, we propose CMI-RewardBench, a unified benchmark that evaluates music reward models on heterogeneous samples across musicality, text-music alignment, and compositional instruction alignment. Leveraging these resources, we develop CMI reward models (CMI-RMs), a parameter-efficient reward model family capable of processing heterogeneous inputs. We evaluate their correlation with human judgment scores on musicality and alignment on CMI-Pref along with previous datasets. Further experiments demonstrate that CMI-RM not only correlates strongly with human judgments, but also enables effective inference-time scaling via top-k filtering. Code is available at GitHub (https://github.com/Haiwen-Xia/CMI-RewardBench). Model weights: CMI-RM (https://huggingface.co/HaiwenXia/CMI-RM). Datasets: CMI-Pref-Pseudo (https://huggingface.co/datasets/HaiwenXia/cmi-pref-pseudo) and CMI-Pref (https://huggingface.co/datasets/HaiwenXia/cmi-pref)

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

Beyond Problem Solving: UOJ-Bench for Evaluating Code Generation, Hacking, and Repair in Competitive Programming

作者:
Tingqiang Xu↗Hangrui Zhou↗Tianle Cai↗Alex Gu↗Kaifeng Lyu↗

arXiv:2606.12864v1 Announce Type: cross Abstract: Despite strong performance in competitive programming, the role of Large Language Models (LLMs) in supporting human learning in the same setting remains largely unexplored. In this work, we introduce UOJ-Bench, a benchmark designed to evaluate not only the problem-solving ability of LLMs, but also their ability to identify errors in human-written code – a crucial educational activity traditionally supported by running test cases over online judge systems. UOJ-Bench consists of three distinct tasks: code generation, code hacking, and code repair, all constructed from real-world code submissions on the Universal Online Judge (UOJ) and evaluated through UOJ's native judging infrastructure. Our results show that under one-shot evaluation, even the strongest models fail to identify errors in more than 50% of a set of submissions that have been found to be incorrect by UOJ users. While test-time scaling improves success rates to above 90%, the substantial computational costs incurred from model inference limit its practicality for large-scale deployment. Despite these limitations, we find that the best-performing models under test-time scaling can uncover errors in over 5% of full-score submissions across roughly 30 problems, suggesting that frontier LLMs can already provide complementary signals beyond standard judging systems.

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

Protein Design with Agent Rosetta: A Case Study for Specialized Scientific Agents

作者:
Jacopo Teneggi↗S. M. Bargeen A. Turzo↗Tanya Marwah↗Alberto Bietti↗P. Douglas Renfrew↗Vikram Khipple Mulligan↗Siavash Golkar↗

arXiv:2603.15952v2 Announce Type: replace Abstract: Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks. Protein design provides a natural testbed: although machine learning (ML) methods achieve strong results, these are largely restricted to canonical amino acids and narrow objectives, leaving unfilled need for a generalist tool for broad design pipelines. We introduce Agent Rosetta, an LLM agent paired with a structured environment for operating Rosetta, the leading physics-based heteropolymer design software, capable of modeling non-canonical building blocks and geometries. Agent Rosetta iteratively refines designs to achieve user-defined objectives, combining LLM reasoning with Rosetta's generality. We evaluate Agent Rosetta on design with canonical amino acids, matching specialized models and expert baselines, and with non-canonical residues – where ML approaches fail – achieving comparable performance. Critically, prompt engineering alone often fails to generate Rosetta actions, demonstrating that environment design is essential for integrating LLM agents with specialized software. Our results show that properly designed environments enable LLM agents to make scientific software accessible while matching specialized tools and human experts.

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13.
arXiv (CS.LG) 2026-06-15

CANN-EUCLID: unsupervised constitutive artificial neural network model discovery from full-field data

作者:
Benjamin Alheit↗Siddhant Kumar↗Mathias Peirlinck↗

arXiv:2606.14565v1 Announce Type: cross Abstract: Constitutive artificial neural networks (CANNs) provide interpretable material model discovery, but have so far been used in stress-supervised settings based on apparent stress-strain data from homogeneous tests. Because each test samples only a narrow loading path and provides homogenized rather than local stress information, robust discovery typically requires multiple loading modes to constrain the multidimensional response. This is challenging for soft biological tissues, where repeated testing, damage, and sample variability limit reliable information from a single specimen. Here, we combine CANNs with the stress-unsupervised full-field discovery framework EUCLID to identify sparse hyperelastic laws directly from displacement fields and reaction forces in one heterogeneity-inducing loading case. CANN-EUCLID minimizes equilibrium imbalance with sparsity-promoting regularization selecting compact active terms, without local stress measurements or a prescribed law. We evaluate the approach on isotropic and anisotropic benchmarks with prescribed ground-truth laws. When the ground truth is representable by the chosen CANN basis, our method recovers the correct terms with near-exact accuracy, including exponential terms with embedded parameters. When it is not contained in the basis, the method retains shared terms and approximates missing contributions using available basis functions. Generalization depends strongly on sampled deformation states: exponential strain-stiffening terms can be recovered accurately when sufficiently probed, but can produce large extrapolation errors when the stiffening regime lies outside the sampled domain. Forward FE validation simulations show that the discovered behavior accurately replicates the ground truth. These results establish stress-unsupervised CANN discovery as a promising framework for interpretable full-field constitutive model identification.

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

Linear Mode Connectivity under Data Shifts for Deep Ensembles of Image Classifiers

作者:
C. Hepburn↗T. Zielke↗A. P. Raulf↗

arXiv:2511.04514v2 Announce Type: replace Abstract: The phenomenon of linear mode connectivity (LMC) links several aspects of deep learning, including training stability under noisy stochastic gradients, the smoothness and generalization of local minima (basins), the similarity and functional diversity of sampled models, and architectural effects on data processing. In this work, we experimentally study LMC under data shifts and identify conditions that mitigate their impact. We interpret data shifts as an additional source of stochastic gradient noise, which can be reduced through small learning rates and large batch sizes. These parameters influence whether models converge to the same local minimum or to regions of the loss landscape with varying smoothness and generalization. Although models sampled via LMC tend to make similar errors more frequently than those converging to different basins, the benefit of LMC lies in balancing training efficiency against the gains achieved from larger, more diverse ensembles. Code and supplementary materials are available at https://github.com/DLR-KI/LMC. This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible.

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

A Two-Stage Statistical Framework for Evaluating Associative Interference in Large Language Models

作者:
Achraf Cohen↗Andrew Kincaid↗

arXiv:2606.14117v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly evaluated for bias using adaptations of human psychological paradigms, yet methodological limitations-particularly the conflation of refusal behavior with task performance-have hindered clear interpretation. Here, we adapt the Implicit Association Test (IAT) to a controlled, forced-choice framework and introduce a two-stage modeling approach that separates response compliance from task-consistent classification. Across three contemporary LLMs (Claude Sonnet-4, Gemini 2.5 Pro, and GPT-5), we evaluate associative interference, defined as reduced task-consistency in incongruent relative to congruent conditions. While compliance with the structured response format was uniformly high, interference effects varied substantially across models and domains. Claude Sonnet-4 exhibited strong interference in the Gender–Career domain (DeltaP = 0.086, 95% CrI [0.026, 0.173]) and smaller but credible effects in Gender–Science. Gemini 2.5 Pro showed attenuated interference, and GPT-5 exhibited minimal or no detectable interference across domains. These findings demonstrate that IAT-style associative asymmetries are not a universal property of LLMs, but instead depend on model-specific characteristics. By isolating interference from compliance and modeling item-level variability, this study provides a principled framework for evaluating structured response patterns in LLMs. The results highlight the importance of model-specific assessment and suggest that associative interference can be substantially mitigated in modern systems.

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

GOOSE-M2F: Adapting Mask2Former for High-Fidelity, Long-Tailed Fine-Grained Semantic Segmentation in Unstructured Outdoor Terrain

作者:
Jyothiraditya Lingam↗Nikhileswara Rao Sulake↗Sai Manikanta Eswar Machara↗

We present GOOSE-M2F, a task-specific adaptation of Mask2Former for the GOOSE 2D Fine-Grained Semantic Segmentation (FGSS) Challenge at ICRA~2026. The GOOSE benchmark spans 64 fine-grained classes across unstructured outdoor terrain with a severely long-tailed distribution, where rare classes occupy fewer than 50 pixels per image. We extend the Swin-Large Mask2Former baseline with three targeted contributions: (1)200 Object Queries to eliminate representational saturation; (2)a Feature Refinement Module (FRM) combining ASPP-lite and CBAM dual-attention; and (3)an Auxiliary Supervision Head that delivers direct per-pixel gradients for rare classes. A multi-stage training strategy pairs Distribution-Balanced loss, Rare-Class Copy-Paste augmentation, dynamic IoU-aware re-weighting, and EMA. At inference, a dense sliding-window engine with 2D Gaussian kernel blending and 4-scale TTA adds +10.57\%. GOOSE-M2F achieves 70.08\% Official Composite mIoU (63.55\% fine, 76.61\% coarse), placing 3rd on the GOOSE 2D FGSS leaderboard. Code and trained models are publicly available at: \href{https://github.com/Aditya-Lingam-9000/GOOSE-M2F}{Github GOOSE-M2F Code} and \href{https://huggingface.co/XYZ9843/GOOSE-M2F}{Hugging Face GOOSE-M2F}.

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

Adaptable Method for Crystal Design across Diverse Constraints and Objectives with Pretrained Property Predictors

作者:
Akihiro Fujii↗Yoshitaka Ushiku↗Koji Shimizu↗Anh Khoa Augustin Lu↗Satoshi Watanabe↗

arXiv:2410.08562v5 Announce Type: replace-cross Abstract: Advanced crystal design can accelerate materials discovery across applications from photovoltaics to spintronics. Practical design must satisfy multiple properties and physical constraints, yet existing machine-learning-based approaches to such design often depend on large datasets, retraining, or task-specific generators. Here, we show that direct predictor-guided gradient optimization enables data-efficient, constraint-rich crystal design by combining off-the-shelf predictors with site-wise element masks, template initialization, and task-specific losses. In perovskites, it outperformed generative and Bayesian baselines under three targets – band gap, formation energy, and tolerance factor – and two hard constraints. DFT assessment further showed band-gap targeting competitive with a leading generative model despite using predictors trained on roughly one-tenth of the data. By flexibly combining pretrained predictors with application-oriented masks and custom losses, the same framework supported half-metal design. Such modularity could help researchers and engineers translate diverse application requirements directly into optimized candidate crystals with minimal computational cost.

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18.
arXiv (math.PR) 2026-06-17

Killed resolvents and measure-valued stopping gains for reflected optimal stopping with max-type rewards

作者:
Louis Shuo Wang↗Jiguang Yu↗Ye Liang↗

arXiv:2606.17517v1 Announce Type: new Abstract: We study an infinite-horizon optimal stopping problem for a normally reflected two-dimensional diffusion in the positive quadrant with nonsmooth max-type reward \(G(x_1,x_2)=x_1\vee \alpha x_2\). The paper develops a conditional measure-theoretic framework for the associated reflected obstacle problem. The main innovation is to show that the stopping gain \(\Gamma=c+rG-\mathcal LG\) is a signed measure, not a function: the kink of \(G\) generates an explicit negative surface measure on \(\Delta=\{x_1=\alpha x_2\}\). We then prove that the correct potential representation uses the resolvent of the reflected diffusion killed on first entry into the stopping set, rather than the unrestricted reflected resolvent. Under explicit monotonicity, regularity, and measure-superharmonicity assumptions, we derive an epigraph representation, a continuation-side boundary-trace condition, and a candidate verification theorem. The framework clarifies hidden regularity and uniqueness assumptions in multidimensional nonsmooth optimal stopping.

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19.
arXiv (CS.LG) 2026-06-12

Reliability of Probabilistic Emulation of Physical Systems

作者:
Sam F. Greenbury↗Radka Jersakova↗Paolo Conti↗Marjan Famili↗Christopher Iliffe Sprague↗Edwin Brown↗Jason D. McEwen↗

arXiv:2606.12997v1 Announce Type: new Abstract: Two dominant approaches have emerged for generating probabilistic forecasts of physical systems: generative models, such as diffusion or flow matching; and ensembles of deterministic models with stochasticity injected, trained using the continuous ranked probability score (CRPS) loss. While both approaches have demonstrated strong predictive accuracy, the reliability of their uncertainties has not been systematically assessed. We address this gap by developing a framework to evaluate both approaches across diverse 2D spatiotemporal physical systems, under matched model size and computational budget. We assess the reliability of probabilistic emulation by inspecting the empirical coverage of predictive intervals, while also considering accuracy and computational efficiency metrics. CRPS-trained ensembles typically achieve more reliable uncertainties on both single-step prediction and autoregressive rollouts, demonstrating better coverage than the standard alternative of training generative models in a latent space. Moreover, the CRPS approach offers significantly faster inference. When generative models are trained in ambient rather than a compressed latent space, which is often infeasible for high-dimensional problems, they exhibit comparable coverage to CRPS-trained ensembles, though with substantially larger inference latency. In contrast, when CRPS-trained ensembles are trained in latent space they do not show a marked degradation in coverage with respect to ambient space. Both generative models and CRPS-trained ensembles demonstrate good predictive accuracy. To facilitate future research and application, we release AutoCast, a modular framework implementing both generative models and CRPS-trained ensembles, alongside AutoSim, a flexible dataset generation package for rapid prototyping.

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20.
arXiv (quant-ph) 2026-06-11

Scaling-optimal purification of noisy qubit unitary channels

作者:
Ryotaro Niwa↗Satoshi Yoshida↗Koki Ono↗Takeru Utsumi↗Zhaoyi Li↗Yuxiang Yang↗Ryuji Takagi↗Mio Murao↗

arXiv:2606.12394v1 Announce Type: new Abstract: We consider the problem of purifying noisy qubit unitary channels. Given the ability to apply an unknown qubit unitary channel followed by depolarizing noise, we aim to construct a superchannel that purifies the noisy unitary back to the original unknown unitary. We first provide numerical evidence that sequential strategies can strictly outperform parallel strategies when the number of channel uses is finite, highlighting the fundamental distinction from state purification. We then provide a concrete $\mathrm{U}(2)$-covariant parallel protocol based on a novel entanglement-assisted quantum error-correcting code that suppresses the first-order noise strength as $O(1/n)$ with $n$ channel uses and show this scaling is asymptotically optimal in the low-noise regime, even when sequential strategies are allowed.

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21.
arXiv (CS.CV) 2026-06-15

Pix2Pix-Hybrid: Structure-Guided Conditional Synthesis of Hajj Crowd Images with Multi-Channel Conditioning and Weak Attribute Supervision

作者:
Amirah F. Alshammari↗Bander A. Alzahrani↗Nahed A. Alowidi↗

Developing accurate crowd-counting models for Hajj pilgrimage scenes remains challenging because domain-specific annotated images are scarce and data collection during large gatherings raises privacy concerns. To address these limitations, this paper proposes Pix2Pix-Hybrid (P2P-H), a hybrid conditional GAN for structure-guided Hajj crowd-image synthesis and data augmentation. P2P-H builds on Pix2Pix and employs a U-Net generator conditioned on eight input channels that jointly encode structural cues (edges and grayscale) and contextual attributes (crowd density and time of day). To capture detailed textures in dense scenes, the framework integrates two multi-scale PatchGAN discriminators operating at different resolutions. The training procedure combines adversarial, perceptual, and feature-matching objectives with adaptive data augmentation and stabilization strategies. The model was trained on 993 real Hajj frames collected from 60 publicly available video sources, with conditioning attributes derived automatically to reduce manual labeling effort. Using this framework, we constructed CrowdH, a synthetic dataset of 10,000 high-resolution Hajj crowd images. Experimental results show that P2P-H improves structure-preserving conditional synthesis quality compared with Pix2Pix and StyleGAN2-ADA baselines and shows favorable transfer to other crowd datasets. To assess downstream utility, we further constructed CrowdH-Mix-469, an annotated mixed real-synthetic dataset comprising 384 real Hajj images and 85 selected synthetic images,and evaluated five crowd-counting models under real-only and real-plus-synthetic training. The selected synthetic data reduced MAE across all five models, with the strongest gain observed for CSRNet.

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22.
PLOS Computational Biology 2026-06-15

Environmental “knees” and “wiggles” as strong stabilizers of species’ range limits set by interspecific competition

作者:
Farshad Shirani↗

by Farshad Shirani, Benjamin G. Freeman Whether interspecific competition is a major contributing factor to setting species’ range limits has been debated for a long time. Theoretical studies have proposed that the interactions between interspecific competition and disruptive gene flow along an environmental gradient can halt range expansion of ecologically similar species where they meet. However, the stability of such range limits has not been well addressed. We use a deterministic mathematical model of adaptive range evolution over a continuous habitat to show that the range limits set by interspecific competition are unlikely to be evolutionarily stable if the environmental optima for fitness-related traits vary (almost) linearly in space. That is, in a linear environment without a dispersal barrier or a third (or more) species, the range borders formed between two competing species constantly move towards the weaker species. We demonstrate that environmental nonlinearities such as “knees” and “wiggles”—wherein an isolated sharp change or a step-like change occurs in the steepness of a trait optimum—can strongly stabilize competitively formed range limits. The stabilization mechanism relies on the contrast that such nonlinearities create in the level of disruptive gene flow to the peripheral population of each species, and succeeds when an additional process, such as Allee effects, prevents the establishment of an infinitesimal population in the presence of an abundant competitor. We show that the stability of the range limits at these nonlinearities is robust against moderate environmental disturbances. Whether strong disturbances such as rapid high-amplitude climate changes can destabilize such range limits depends on how the competitive dominance of the species changes across the nonlinearity. Therefore, our findings underscore the importance of assessing species’ competitive ability when predicting responses to climate change, and identify geographic regions where established range limits are likely to persist as well as regions where shifting limits may eventually stabilize.

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23.
arXiv (CS.LG) 2026-06-18

When Does Trajectory-Level Supervision Permit Efficient Offline Reinforcement Learning?

作者:
Xuanfei Ren↗Tengyang Xie↗

arXiv:2606.18531v1 Announce Type: cross Abstract: Offline reinforcement learning is typically analyzed under process-level reward supervision, yet many sequential decision datasets record only trajectory-level outcomes. We develop a statistical theory for offline policy optimization from such outcome-level supervision. We first study the canonical setting where the target remains the expected cumulative reward, but each offline trajectory provides only a scalar label whose conditional mean is the cumulative return. We propose OPAC, a pessimistic actor-critic algorithm that learns a latent reward model and optimizes a policy from trajectory-level labels. We prove a high-probability guarantee of order $\widetilde O(H^2\sqrt{C_{sa}(\pi^\star)/n})$ and a matching lower bound, characterizing the sharp statistical cost of replacing process-level rewards with one trajectory-level label. We then extend the principle to preference-based feedback, preserving the leading horizon and concentrability dependence up to preference-model constants. Finally, we study generalized outcome-based offline RL, where both the supervision and the objective are trajectory-level quantities induced by a nonlinear aggregation of latent per-step rewards. This problem is not learnable in general: for all-success objectives, any offline learner may require $\Omega(2^H)$ trajectories even with deterministic transitions and constant concentrability. We then identify a tractable regime through two structural coefficients, $\kappa_\mu(\sigma)$ and $\chi_\mu(\sigma)$, capturing information loss in outcome aggregation and generalized Bellman updates, under which generalized OPAC achieves polynomial sample complexity. Together, our results delineate when outcome-level supervision enables sample-efficient offline control and when missing process-level rewards create fundamental statistical barriers.

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24.
arXiv (quant-ph) 2026-06-16

The Quantum Transition State

作者:
Pouya Khazaei↗

arXiv:2606.10266v2 Announce Type: replace Abstract: The transition state – the critical configuration separating reactants from products – is the central organizing concept of chemical reaction rate theory, yet for nearly a century it has been thought to have no exact quantum counterpart: the recrossing-free, one-way flux through a transition state appears to demand simultaneous knowledge of position and momentum, in conflict with the uncertainty principle. We show this obstruction is illusory and construct the quantum transition state directly from the exact quantum flow. Its stable and unstable invariant manifolds intersect in a unique bounded trajectory – the quantum transition-state trajectory – anchoring a moving dividing surface that each reactive characteristic crosses exactly once, yielding a one-way flux of the standard quantum probability current. The geometric framework underlying classical transition-state theory thus survives intact in exact quantum mechanics, in a fundamentally quantum form.

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

A Geometric Profile of Semantic Information in Text: Frame-Conditional Uniqueness and a Trade-Off Triangle for Scalar Summaries

作者:
Dmitriy Kompaneets↗

How much meaning does a text carry? Shannon's theory measures uncertainty over symbols and is intentionally indifferent to meaning, while pairwise metrics such as BERTScore compare two texts rather than characterizing one. We develop a geometric framework that measures semantic content from the structure of a text's sentence embeddings. The framework has three parts. First, within a fixed embedding and baseline, six natural axioms uniquely determine a scalar measure up to scale, a frame-conditional uniqueness theorem. The resulting scalar is empirically too coarse, motivating a richer representation. Second, we propose a three-coordinate semantic profile capturing novelty (displacement from generic discourse), breadth (diversity of distinct ideas), and integration (connectedness among them), together with a discrete minimal unit (the semantic quantum) whose resolution is fixed by a clustering threshold $\tau$. Third, we prove a no-go theorem: no scalar summary of the profile can simultaneously satisfy analytic stability under paraphrase and concatenation, ordinal robustness across text scales, and cross-representation comparability. We exhibit two practical scalars, $S_{\mathrm{minmax}}$ and $S_{\mathrm{rank}}$, each occupying a distinct corner of this trade-off triangle. Validation across 23 synthetic categories, 5 Project Gutenberg novels, and 3 embedding models confirms the trade-off. The recommended rank-normalized configuration passes 25 of 28 ordinal checks as point estimates (21 of 28 after Benjamini-Hochberg correction), outperforming seven baselines including unigram entropy and a BERTScore-based novelty signal. A separate variational result connects the breadth coordinate to the log-determinant of a determinantal point process (Spearman $\rho = 0.985$ over 507 Gutenberg chapters), giving an optimization-theoretic foundation for breadth.

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