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01.
arXiv (quant-ph) 2026-06-19

Quantum Kernels are Spectral Tensor Networks

arXiv:2606.20402v1 Announce Type: new Abstract: Quantum kernels admit Fourier representations whose frequencies are determined by the data-encoding gates of the underlying feature map. We show that entangling tensor kernels are matrix product operator factorizations of the corresponding Fourier coefficient tensors, thereby identifying quantum kernels as spectral tensor networks. By grouping gate-level frequency configurations that yield the same feature-wise frequency, we obtain a grouped Fourier form that induces a more compact spectral tensor network representation of the kernel. We further show that kernel target alignment serves as a bridge between the Fourier and tensor network views. On a grid that resolves the accessible Fourier modes, it becomes the Frobenius cosine similarity between Fourier coefficient tensors. Our numerical experiments show that layered quantum kernels admit accurate representations with small bond dimension, revealing a compressibility governed by correlations between Fourier modes. This compressibility provides a diagnostic of classical representability and of whether kernel evaluation is likely to remain classically tractable.

02.
arXiv (quant-ph) 2026-06-24

Entanglement improves coordination in distributed systems

arXiv:2602.04588v2 Announce Type: replace Abstract: Coordination in distributed systems is often hampered by communication latency, which degrades performance. Quantum entanglement offers fundamentally stronger correlations than classically achievable without communication. Crucially, these correlations manifest instantaneously upon measurement, irrespective of the physical distance separating the systems. We investigate the application of shared entanglement to a dual-work optimization problem in a distributed system comprising two servers. The system must process both a continuously available, preemptible baseline task and incoming customer requests arriving in pairs. System performance is characterized by the trade-off between baseline task throughput and customer waiting time. We present a rigorous analytical model demonstrating that when the baseline task throughput function is strictly convex, rewarding longer uninterrupted processing periods, entanglement-assisted routing strategies achieve Pareto-superior performance compared to optimal communication-free classical strategies. We prove this advantage through queueing-theoretic analysis, non-local game formulation, and computational certification of classical bounds. Our results identify distributed scheduling and coordination as a novel application domain for near-term entanglement-based quantum networks.

03.
PLOS Medicine 2026-06-23

Multi-omics biomarkers of endothelial dysregulation preceding chronic lung allograft dysfunction: A prospective cohort study

by Giulia Iacono, Christina Begka, Bailey Cardwell, Carmel Daunt, Roxanne Chatzis, Celine Pattaroni, Alana Butler, Matthew Macowan, Bronwyn Levvey, Gregory I. Snell, Glen P. Westall, Benjamin J. Marsland Background Long-term survival of lung transplant recipients remains limited by chronic lung allograft dysfunction (CLAD). CLAD is only diagnosed following a persistent and substantial decline in lung function, after which irreversible damage to the lungs has occurred, limiting opportunities to effectively intervene at an early stage. There is a critical need for earlier detection prior to its clinical manifestation. The immunological drivers of CLAD remain unclear, limiting the development of predictive biomarkers and new therapies. Methods and findings In this hypothesis-generating, prospective cohort study, we profiled the microbial, metabolic, lipidomic, and gene expression dynamics of longitudinally collected broncho-alveolar lavages (BALs) from 56 CLAD-free lung transplant recipients up to 30 months post-transplant, and compared BALs from 13 CLAD-free patients to BALs from 13 patients who developed CLAD. In CLAD-free patients, the first 6 months post-transplant were hallmarked by diminished microbial diversity and increased abundance of Staphylococcus and Candida, coupled with upregulated innate and adaptive immune responses, and elevated nitric oxide metabolism (FDR 

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

Bimanual Robot Manipulation via Multi-Agent In-Context Learning

arXiv:2604.20348v2 Announce Type: replace-cross Abstract: Language Models (LLMs) have emerged as powerful reasoning engines for embodied control. In particular, In-Context Learning (ICL) enables off-the-shelf, text-only LLMs to predict robot actions without any task-specific training while preserving their generalization capabilities. Applying ICL to bimanual manipulation remains challenging as the high-dimensional joint action space and tight inter-arm coordination constraints rapidly overwhelm standard context windows. To address this, we introduce BiCICLe (Bimanual Coordinated In-Context Learning), the first framework that enables standard LLMs to perform few-shot bimanual manipulation without fine-tuning. BiCICLe frames bimanual control as a multi-agent leader-follower problem, decoupling the action space into sequential, conditioned single-arm predictions. Evaluated on 13 tasks from the TWIN benchmark, BiCICLe achieves 70.5% average success rate, outperforming the best training-free baseline by 6.1 percentage points and surpassing most supervised methods. We also demonstrate superior real-world performance on 3 tasks without hardware-specific retraining.

07.
bioRxiv (Bioinfo) 2026-06-19

SteerAF: Distogram-based Steering of AlphaFold2 toward Alternative Conformations

End-to-end structure predictors, such as AlphaFold2, typically output only the dominant conformational state of a given protein, which is biased by the training data set. Existing strategies for recovering alternative conformations are often computationally expensive and offer limited biological interpretability. Here, we present SteerAF, an inference-time optimization framework based on AlphaFold2 that leverages information encoded in the distogram derived from deep multiple sequence alignments (MSAs) to predict alternative protein conformations. Across four benchmark datasets, SteerAF matches or surpasses existing methods in predicting alternative conformations for the majority of systems. Sparse MSA-feature modifications generated via block gradient ascent exhibit a strong correlation with experimentally characterized functional residues, recovering them with approximately 50% precision in the tested proteins. Furthermore, SteerAF enables effective decoy selection in the absence of experimental structures, and its predictions can serve as seed structures for molecular dynamics simulations to map conformational landscapes. Thus, SteerAF provides an efficient and interpretable approach for predicting alternative conformations, offering a framework that can be extended to other similar predictors and problems.

08.
arXiv (CS.LG) 2026-06-12

Towards Provably Fair Machine Learning: Bayesian Approaches For Consistent and Transparent Predictions

arXiv:2606.12615v1 Announce Type: new Abstract: ML classifiers deployed in high-stakes domains produce predictions whose quality varies systematically across subgroups. For granular subgroups defined by intersections of multiple features, predictions are often inconsistent with the observed data: the model's outputs contradict the evidence available for that subgroup. This problem is exacerbated by regularisation, which improves aggregate performance by collapsing small subgroups into larger groups, disproportionately affecting demographic minorities. We define two requirements for consistent prediction: determinism (identical individuals receive identical predictions) and statistical consistency (we cannot reject, at significance level alpha, the hypothesis that the predictions for a subgroup were drawn from the Bayesian optimal target distribution inferred for that subgroup). From these requirements we derive the Fair Bayesian classifier, which enforces both across every group and subgroup simultaneously and abstains whenever no consistent deterministic prediction is possible. On three benchmark datasets (Adult, COMPAS, and Bank Marketing), standard classifiers produce statistically inconsistent predictions for a substantial proportion of subgroups. Our classifier achieves zero consistency error by construction while exceeding baseline accuracy and multicalibration on every dataset tested. Statistical consistency provides a principled foundation for prediction quality with direct implications for algorithmic fairness. Minority demographics are disproportionately concentrated in small subgroups, precisely where frequentist inference is least reliable; addressing this inference problem is therefore a necessary step toward fair ML. By enforcing Bayesian consistency at the finest resolution the data supports, the our classifier demonstrates that exhaustive subgroup fairness with principled abstention is achievable in practice.

09.
arXiv (CS.CV) 2026-06-18

Learned Radius Estimation for UDF-Based Point Cloud Reconstruction

Surface reconstruction from point clouds is important for consumer-grade 3D capture, including AR/VR and indoor scanning. Local-patch Unsigned Distance Field (UDF) methods are lightweight and generalizable, but their accuracy depends on the support radius, traditionally fixed or selected by a one-dimensional curvature heuristic that cannot capture heterogeneous local geometry. We propose a learned per-query radius selector that predicts a continuous support radius and plugs into a frozen LoSF-UDF backbone. The selector is trained using off-grid target radii obtained by parabolic interpolation of cached UDF error curves. Experiments show improved fine-scale reconstruction accuracy.

10.
medRxiv (Medicine) 2026-06-24

Model-based Detection of Spatial Disease Boundaries Using Amortized Bayesian Inference

Disease boundary analysis identifies abrupt changes in health outcomes across geographic boundaries, guiding targeted public health interventions and outbreak surveillance. Current implementations often adopt a Bayesian "wombling" approach and largely rely on Markov Chain Monte Carlo (MCMC) posterior sampling, presenting scalability issues for large-scale disease surveillance. We leverage amortized Bayesian inference (ABI) to accelerate the detection of spatial health disparities between neighboring US counties by embedding neural posterior estimation within a Bayesian areal wombling framework. Exploiting the computational efficiency of ABI, we further introduce the Residual Disparity Elimination Target, a metric for the required reduction in mortality or prevalence for a region to eliminate a significant disparity with its neighbor. We analyze tracheal, bronchus, and lung cancer mortality rates across mainland US counties and achieve results concordant with MCMC analysis while scaling areal wombling to hundreds of outcomes and translating disparity detection into interpretable policy objectives.

11.
bioRxiv (Bioinfo) 2026-06-22

EMAlign: accurate alignment of cryo-EM maps through main-chain probability using deep learning

Accurate alignment of cryo-EM density maps is essential for comparing conformational states, searching map libraries, and guiding atomic model building, but remains challenging for noisy experimental maps and partially overlapping structures. Existing alignment methods are often based on raw maps, which may result in reduced accuracy due to the density noise, or require manual intervention for local alignment, which suffers from limited general applicability. Addressing the limitations, we present EMAlign, an automatic global and local cryo-EM map alignment with predicted main-chain probability using deep learning. First, EMAlign predicts main-chain prob ability maps from raw cryo-EM density maps using a BiMCUNet network. Then, a fast Fourier transform (FFT)-based search strategy is used to globally search the accurate alignment between cryo-EM maps based on predicted main-chain probability maps. As such, the main-chain prob ability map overcomes the noisy raw map problem, and the FFT-based exhaustive global search ensures the general applicability of alignment. EMAlign is evaluated on 64 global map pairs, 195 local map pairs, and 60 structure-to-map pairs at 3-10 [A] resolution and compared with gmfit, fitmap, VESPER, and CryoAlign. It is shown that EMAlign outperforms the other methods in both global and local alignment, achieving mean RMSDs of 1.03 [A] (global), 2.56 [A] (local), and 0.82 [A] (structure-to-map), with success rates of 100.0%, 100.0%, and 98.3% under the criterion of RMSD < 10 [A]. The EMAlign package is freely available at https://github.com/huang-laboratory/EMAlign/.

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

How Much Capacity Does EEG Denoising Need? Ultra-Compact Networks reveal Benchmark Saturation and Metric-Utility Gap

arXiv:2606.08594v2 Announce Type: replace Abstract: Deep learning EEG denoising architectures have scaled from tens of thousands to tens of millions of parameters, yet no prior study has isolated model capacity as the experimental variable or tested whether reconstruction metrics predict downstream neural-signal utility. We address both gaps by fixing architecture, loss, data split, and training recipe while sweeping only channel width from 1.05K to 40.26K parameters in a minimal depthwise-separable convolutional U-Net. Models were evaluated on the EEGDenoiseNet benchmark, cross-dataset BCI transfer tests, controlled baseline retraining, and downstream motor-imagery classification with five decoder families across all nine BCI Competition IV-2a subjects. Reconstruction performance saturated by 3-6.5K parameters, with post-elbow gains of at most 0.015 correlation coefficient per log10-parameter unit. An 8.46M-parameter baseline retrained under the same pipeline matched the 40.26K compact variant on EOG–a 200x parameter gap yielding no advantage–while a Patch-Transformer control reproduced the same diminishing-return shape. Downstream evaluation exposed a classifier-dependent metric-utility gap: reconstruction-optimized denoising significantly degraded CSP+LDA classification across all nine subjects and three artifact types (best denoised accuracy 0.547 vs. 0.612 noisy baseline; Bonferroni p=0.0488), persisting on naturally recorded trials (Delta=-0.047; BH-FDR q=0.0049). End-to-end neural decoders showed variable or neutral effects. Standard EEG denoising benchmarks are saturated far below current model capacity, and reconstruction metrics do not predict BCI utility. Ultra-compact models at 33-46 KB and 1.27-2.61M FLOPs/segment are practical for edge deployment. These findings argue for capacity-controlled evaluation, harder task-aware benchmarks, and mandatory downstream validation.

13.
Nature (Science) 2026-06-08

Targeting Cancer-Specific Mutations with RNA-Triggered Chromatin Shredding

作者:

Genetic mutations that drive cancer often occur in tumor suppressor proteins, including the p53 transcription factor which is altered in ~40-50% of cases1,2. However, current therapies fail to target most such mutations because the mutant proteins typically lack defined drug-binding pockets, and restoring the endogenous function has proven challenging. Here, we programmed CRISPR-Cas12a2, an RNA-guided nuclease with trans-nucleolytic cleavage activities3,4, to selectively kill cancer cells by targeting cancer-specific transcripts. This approach limits cell growth by inducing trans shredding of chromatin, triggering DNA damage responses and cell death. Unlike existing methods, RNA-guided Cas12a2 senses cellular RNA signatures, enabling precise targeting of undruggable mutations. Transcript-activated chromatin shredding provides a new approach to precision disease treatments for undruggable targets.

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

What Semantics Survive the Connector? Diagnosing VLM-to-DiT Alignment in Video Editing

Flow matching based video generative models have been increasingly relying on prepended Vision-Language Models (VLMs) to handle complex, instruction-based video editing. The prevailing assumption underlying this paradigm is that a connector module can seamlessly align the VLM's rich multi-modal reasoning with the original text embedding space of DiTs. However, we hypothesize that this alignment acts as a severe semantic bottleneck, degrading fine-grained structural variables. Verifying this is challenging, as end-to-end evaluations conflate alignment failures with generation errors, and natural datasets lack disentangled annotations. To rigorously investigate this, we propose a controlled data processing pipeline based on video composition that results in TRACE-Edit, a diagnostic dataset focusing on relation-based editing. Leveraging this dataset, we propose a comprehensive diagnostic protocol to analyze two important designs of meta-query and connector in the existing video editing models. Systematic evaluation of four representative model cases reveals that fine-grained structural semantics can be severely degraded during alignment. Our findings overturn the assumption of lossless semantic transfer, identifying the VLM-to-DiT alignment as a major bottleneck and providing a new diagnostic foundation for future multi-modal alignment architectures.

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

Target-confidence Recourse Using tSeTlin machines: TRUST

arXiv:2606.18832v1 Announce Type: cross Abstract: Counterfactual explanations are widely used to provide algorithmic recourse in high-stakes decision-making systems. Most existing methods seek the smallest change to an input that flips a model's decision. However, decision-makers often rely not only on predicted labels but also on confidence thresholds and risk margins. Counterfactuals that barely cross a decision boundary can be fragile and unstable under noise or model variation. In this paper, we propose Target-confidence Recourse Using tSeTlin machines (TRUST), a framework in which users explicitly specify the desired prediction confidence for recourse. Rather than generating counterfactuals and evaluating confidence afterward, TRUST directly searches for minimal changes that satisfy a user-defined confidence target, enabling comparison of recourse options in terms of cost, confidence, and robustness. We instantiate TRUST using a Probabilistic Tsetlin Machine (PTM) combined with Bayesian optimization. The probabilistic clause-based structure of PTM links prediction confidence to the stability of decision rules. We show that counterfactuals satisfying the same rules can still differ substantially in reliability depending on how securely they satisfy those rules, revealing whether decisions are supported by robust or fragile clause activations. Experiments on synthetic and real-world datasets demonstrate that target-confidence counterfactuals produce more robust and interpretable recourse than conventional boundary-based approaches. Across multiple benchmarks, TRUST achieves perfect robustness while maintaining low recourse cost, including an L2 distance of 0.10 on the Haberman dataset at 0.92 confidence. By explicitly controlling confidence and exposing rule-level stability, TRUST provides actionable recourse for high-stakes decision support.

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

Query-Efficient Video Adversarial Attack with Stylized Logo on Service Computing

In service computing, video classification has become fundamental to many intelligent applications. While Deep Neural Networks (DNNs) have demonstrated excellent performance in recognizing video content, recent studies have shown that DNNs are highly vulnerable to adversarial examples. Thus, understanding adversarial attacks can better respond to emergency situations. In order to improve attack performance, many style-transfer-based attacks and patch-based attacks have been proposed. However, the global perturbation of the former will bring unnatural global colors, while the latter is difficult to achieve success in targeted attacks due to the limited perturbation space. Moreover, compared to a plethora of methods targeting image classifiers, video adversarial attacks remain relatively underexplored. Therefore, to generate adversarial examples with a low budget and to provide them with a higher verisimilitude, we propose a novel black-box video attack framework, called Stylized Logo Attack (SLA). SLA is conducted through three stages. The first stage involves building a style reference set for logos, which can not only make the generated examples more natural, but also carry more target class features in targeted attacks. Then, Reinforcement Learning is employed to determine the style reference and position parameters of the logo within the video, which ensures that the stylized logo is placed in the video with optimal attributes. Finally, perturbations are optimized in a step-by-step manner so as to improve the fooling rate. Experimental results indicate that SLA can achieve better performance than state-of-the-art methods and still maintain good deception effects when facing various defense methods. We believe SLA can raise awareness among the security community about the reliability and security of video classification systems and serve as a memorandum of possible attack methods.

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

YeasierAgent: Agentic Social Sandbox as a Canvas for Intent-Driven Creation of Platform-Agnostic Symbiotic Agent-Native Applications

作者:

arXiv:2606.13722v1 Announce Type: new Abstract: This paper introduces YeasierAgent, an application-building paradigm based on symbiotic agents, narrative worlds, and scene-aware interaction. It challenges the conventional device-coupled model of software by redefining applications as collaborative spaces among users, agents, and worlds. We present a system architecture that achieves two primary contributions: (1) enabling the rapid, cross-platform construction of agent-native applications by utilizing platform-agnostic interactive units (agents, scenes, dialogue) rather than fixed graphical layouts; and (2) unifying the emotional companionship and practical tool execution attributes of intelligent agents within a single experiential sandbox. By integrating automated generation, user-created worlds, and spatial multi-agent collaboration, YeasierAgent formalizes the category of Symbiotic Agent-Native Applications, demonstrating a shift from isolated, tool-specific chatbots toward cohesive, socially embedded computational environments.

18.
arXiv (CS.CV) 2026-06-17

HLS-GPT: A Generative Pretrained Transformer (GPT) for Continental-Scale NASA Harmonized Landsat and Sentinel-2 (HLS) Reflectance Reconstruction Across All Bands on Arbitrary Dates

Recent deep learning methods for Landsat and Sentinel-2 reflectance time series reconstruction remain limited by restricted spectral coverage, limited geographic scalability, or patch-based designs with short temporal contexts. We present HLS-GPT, a large-scale generative pretrained Transformer model for reconstructing NASA Harmonized Landsat Sentinel-2 30 m surface reflectance for all bands, any date, and any pixel location. HLS-GPT uses a hierarchical Transformer architecture to handle the different spectral band configurations of Landsat and Sentinel-2 and operates on single-pixel 12-month time series. To capture geographic and seasonal variability, the model was trained with nine years of HLS time series from more than 0.25 million training pixels across the conterminous United States. A random cropping and masking strategy extracts 12-month periods with varying start dates across epochs, masks 50% of valid observations, and trains the model to reconstruct the masked reflectance values from the remaining observations. Evaluation using more than 62,000 independent test pixels shows robust reconstruction under diverse land surface conditions, including complex crop phenology and sparse, irregular observations. Leave-one-observation-out evaluation achieved reconstruction RMSE below 0.026 for all HLS spectral bands, with relative RMSE below 35% for visible bands and below 13% for other bands. Red-edge band errors were comparable to red and near-infrared errors despite the absence of red-edge bands on Landsat. Sensitivity analyses that randomly masked 10% to 90% of test observations showed only modest degradation when 10% to 50% of observations were masked, with all-band RMSE below 0.028. Image reconstruction over nine independent 109 by 109 km CONUS HLS tiles further demonstrates that HLS-GPT outperforms two conventional methods and the NASA-IBM Prithvi model.

19.
arXiv (quant-ph) 2026-06-17

Coupled-Mode Equations with Arbitrary Mode Combinations for Kinetic-Inductance Superconducting Traveling-Wave Parametric Devices: Theory and Experimental Validation

arXiv:2606.17264v1 Announce Type: cross Abstract: The coupled-mode equations (CMEs) have proven very successful in describing parametric processes in nonlinear optics. More recently, the same formulation has been used to model microwave superconducting parametric amplifiers and frequency multipliers. However, when applied to the microwave regime, not all assumptions remain valid and losses play a more dramatic role. Here, we revisit the CMEs applied to traveling-wave superconducting amplifiers to include losses and provide a formulation that enables their systematic derivation for any combination of traveling waves. As examples, we discuss the impact of unwanted harmonics and intermodulation products on parametric amplification, as well as harmonic generation. We verify that, if not properly accounted for, device performance can deviate considerably from the ideal case. Furthermore, using a superconducting CPW-based artificial transmission line and combining an independent experimental determination of its nonlinear parameter $I'_*$ with simulations of its linear properties, we obtain a parameter-free validation of this formulation. The nonlinear parameter was determined to be $I'_* \approx 27$ mA which, surprisingly, scales with the theoretical depairing current and not with the much smaller critical current of the device. For the validation, we measured multiple-harmonic generation and found excellent agreement between theory and experiment. The fact that $I'_* \gg I_C$ has direct implications for device design.

20.
arXiv (CS.CL) 2026-06-24

Removing Noise, not Finding Gold: Quality Filtering for Large-Scale Pretraining

Large-scale models are pretrained on massive web-crawled datasets containing documents of mixed quality, making data filtering essential. A popular method is Classifier-based Quality Filtering (CQF), which trains a binary classifier to distinguish between pretraining data and a small, high-quality set. It assigns each pretraining document a quality score defined as the classifier's score and retains only the top-scoring ones. We provide an in-depth analysis of CQF. We show that while CQF improves downstream task performance, it does not necessarily enhance language modeling on the high-quality dataset. We explain this paradox by the fact that CQF implicitly filters the high-quality dataset as well. We further compare the behavior of models trained with CQF to those trained on synthetic data of increasing quality, obtained via random token permutations, and find starkly different trends. Our results challenge the view that CQF captures a meaningful notion of data quality.

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

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

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.

22.
arXiv (quant-ph) 2026-06-16

Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations

arXiv:2605.31203v2 Announce Type: replace-cross Abstract: In the presence of spin-orbit coupling and in geometrically frustrated materials, a noncollinear treatment the magnetization density is essential. However, in density functional theory most exchange–correlation functional approximations were originally developed for locally collinear magnetization. Many practical approaches to noncollinear DFT have emerged over the past decade. However, a first-principles connection between widely used semilocal collinear functionals and their noncollinear generalizations remains lacking. In this work, a locally exact relation between collinear and noncollinear exchange–correlation functionals is derived at the level of gradient expansions within a $u(2)$ matrix representation of the energy functional. Within this framework, collinear semilocal variables naturally acquire distinct dependencies on transverse and longitudinal magnetization gradient components. The widely used Scalmani–Frisch scheme emerges as a first-order approximation. The transformation of collinear functional derivatives to noncollinear space is implemented through numerically robust $SU(2)$ rotations. A consistent description of local magnetic torques is demonstrated for the prototypical spin-frustrated Cr$_3$ cluster. The approach further extends to fully nonlocal functionals and provides a direct route towards numerically stable relativistic response calculations. The influence on magnetic properties in presence of spin-orbit coupling is illustrated through calculations of hyperfine couplings in the high-spin ground states of uranium and the uranium ion.

23.
arXiv (CS.CL) 2026-06-12

S-GBT: Smooth Growth Bound Tensor for Certified Robustness Against Word Substitution Attacks in NLP

Despite recent progress in Natural Language Processing (NLP), models remain vulnerable to word substitution attacks. Most existing defenses focus on first order sensitivity and measure how much the output changes when the input is slightly perturbed. However, they ignore how this sensitivity evolves, which is described by curvature. When gradients vary sharply, models can still fail. This paper introduces the Smooth Growth Bound Tensor (S-GBT), a second order method that bounds the Hessian element-wise, for which we provide formal theoretical proofs on the resulting robustness bounds. A regularization term is added during training to minimize these bounds. This yields tighter certified robustness against word substitution attacks. The change in the output under word substitution is bounded by both a linear term and a quadratic term. S-GBT is derived for two architectures: Long Short-Term Memory (LSTM) and Convolutional Neural Networks (CNN). The method is integrated directly into the training objective. Its effectiveness is evaluated on multiple benchmark datasets. The results show that combining first and second order regularization improves certified robust accuracy by up to 23.4% compared to prior methods, while clean accuracy remains competitive. These findings indicate that controlling both the gradient and its variation is a promising direction for building more robust models.

24.
arXiv (CS.LG) 2026-06-12

From geometry to dynamics: Learning overdamped Langevin dynamics from sparse observations with geometric constraints

arXiv:2512.23566v2 Announce Type: replace-cross Abstract: How can we learn the laws underlying the dynamics of stochastic systems when their trajectories are sampled sparsely in time? Existing methods either require temporally resolved high-frequency observations, or rely on geometric arguments that apply only to conservative systems, limiting the range of dynamics they can recover. Here, we present a new framework that reconciles these two perspectives by reformulating inference as a stochastic control problem. Our method uses geometry-driven path augmentation, guided by the geometry in the system's invariant density to reconstruct likely trajectories and infer the underlying dynamics without assuming specific parametric models. Applied to overdamped Langevin systems, our approach accurately recovers stochastic dynamics even from extremely undersampled data, outperforming existing methods in synthetic benchmarks. This work demonstrates the effectiveness of incorporating geometric inductive biases into stochastic system identification methods.

25.
arXiv (CS.CL) 2026-06-16

CentroidKV: Efficient Long-Context LLM Inference via KV Cache Clustering

Large language models (LLMs) with extended context windows have become increasingly prevalent for tackling complex tasks. However, the substantial Key-Value (KV) cache required for long-context LLMs poses significant deployment challenges. Existing approaches either discard potentially critical information needed for future generations or offer limited efficiency gains due to high computational overhead. In this paper, we introduce CentroidKV, a simple yet effective framework for online KV cache clustering. Our approach is based on the observation that key states exhibit high similarity along the sequence dimension. To enable efficient clustering, we divide the sequence into chunks and propose Chunked Soft Matching, which employs an alternating partition strategy within each chunk and identifies clusters based on similarity. CentroidKV then merges the KV cache within each cluster into a single centroid. Additionally, we provide a theoretical analysis of the computational complexity and the optimality of the intra-chunk partitioning strategy. Extensive experiments across various models and long-context benchmarks demonstrate that CentroidKV achieves up to 75% reduction in KV cache memory usage while maintaining comparable model performance. Moreover, with minimal computational overhead, CentroidKV accelerates the decoding stage of inference by up to $1.92\times$ and increases the serving throughput by up to $4\times$.