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01.
arXiv (CS.LG) 2026-06-18

Stochastic Adaptive Gradient Descent Without Descent

作者:
Jean-Fran\c{c}ois Aujol↗J\'er\'emie Bigot↗Camille Castera↗

arXiv:2509.14969v2 Announce Type: replace Abstract: We introduce a new adaptive step-size strategy for convex optimization with stochastic gradient that exploits the local geometry of the objective function only by means of a first-order stochastic oracle and without any hyper-parameter tuning. The method comes from a theoretically-grounded adaptation of the Adaptive Gradient Descent Without Descent method to the stochastic setting. We prove the convergence of stochastic gradient descent with our step-size under various assumptions, and we show that it empirically competes against tuned baselines.

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

Beyond Continuity: Simulation-free Reconstruction of Discrete Branching Dynamics from Single-cell Snapshots

作者:
Junda Ying↗Yuxuan Wang↗Bowen Yang↗Peijie Zhou↗Lei Zhang↗

arXiv:2605.00545v2 Announce Type: replace-cross Abstract: Inferring cellular trajectories from destructive snapshots is complicated by the challenges of stochasticity and non-conservative mass dynamics such as cell proliferation and apoptosis. Existing unbalanced Optimal Transport (OT) methods treat mass as a continuous fluid, performing inference at the population level. However, this macroscopic view often fails to capture the discrete, jump-like nature of birth-death events at single-cell resolution, which is essential for understanding lineage branching and fate decisions. We present Unbalanced Schrödinger Bridge (USB), a simulation-free framework for learning underlying dynamics that effectively integrates both stochastic and unbalanced effects which also models the discrete, jump-like birth-death dynamics at single-cell resolution. Theoretically, USB provides a tractable solution to the Branching Schrödinger Bridge (BSB) problem, offering a rigorous microscopic interpretation where individual cells undergo both Brownian motion and discrete birth-death jumps. Technically, the method implements an efficient solver by introducing a simulation-free training objective that effectively scales to high-dimensional omics data. Empirically, we demonstrate on both simulated and real-world datasets that USB not only achieves trajectory reconstruction performance better than or comparable to deterministic baselines but also uniquely enables realistic discrete simulation of birth-death dynamics at single-cell resolution.

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03.
arXiv (CS.AI) 2026-06-11

On the Geometry of On-Policy Distillation

作者:
Zhennan Shen↗Yanshu Li↗Qingyu Yin↗Chak Tou Leong↗Zhilin Wang↗Yanxu Chen↗Rongduo Han↗Sunbowen Lee↗Yi R. Fung↗

arXiv:2606.07082v2 Announce Type: replace-cross Abstract: On-policy distillation (OPD) is increasingly used to improve large language model reasoning, but its training dynamics remain poorly understood. We characterize the trajectory of OPD updates in parameter space and compare it with supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR). A suite of parameter-space diagnostics consistently places OPD in a relaxed off-principal regime: compared with SFT, its updates affect fewer weights and avoid principal directions more strongly, while compared with RLVR, they remain less tightly constrained. Beyond this static localization, OPD exhibits subspace locking: its cumulative updates rapidly enter a narrow low-dimensional channel. Constraining training to the update subspace formed early in training preserves OPD performance but substantially degrades SFT, indicating that the locked subspace is functionally sufficient for OPD. Control experiments further show that sparsifying the update tokens and shifting rollout generation off-policy preserve the rank dynamics, whereas mixing the OPD objective with RLVR changes them. Overall, these results suggest that OPD is not merely an intermediate point between SFT and RLVR, but induces its own update geometry in parameter space.

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04.
arXiv (CS.CV) 2026-06-24

A Benchmark of State-Space Models vs. Transformers and BiLSTM-based Models for Historical Newspaper OCR

作者:
Merveilles Agbeti-Messan↗Pierrick Tranouez↗St\'ephane Nicolas↗Cl\'ement Chatelain↗Thierry Paquet↗

End-to-end OCR for historical newspapers remains challenging, as models must handle long text sequences, degraded print quality, and complex layouts. While Transformer-based recognizers dominate current research, their quadratic complexity limits efficient paragraph-level transcription and large-scale deployment. We investigate linear-time State-Space Models (SSMs), specifically Mamba, as a scalable alternative to Transformer-based sequence modeling for OCR. We present to our knowledge, the first OCR architecture based on SSMs, combining a CNN visual encoder with bi-directional and autoregressive Mamba sequence modeling, and conduct a large-scale benchmark comparing SSMs with Transformer- and BiLSTM-based recognizers. Multiple decoding strategies (CTC, autoregressive, and non-autoregressive) are evaluated under identical training conditions alongside strong neural baselines (VAN, DAN, DANIEL) and widely used off-the-shelf OCR engines (PERO-OCR, Tesseract OCR, TrOCR, Gemini). Experiments on historical newspapers from the Bibliotheque nationale du Luxembourg, with newly released >99% verified gold-standard annotations, and cross-dataset tests on Fraktur and Antiqua lines, show that all neural models achieve low error rates (~2% CER), making computational efficiency the main differentiator. Mamba-based models maintain competitive accuracy while halving inference time and exhibiting superior memory scaling (1.26x vs 2.30x growth at 1000 chars), reaching 6.07% CER at the severely degraded paragraph level compared to 5.24% for DAN, while remaining 2.05x faster. We release code, trained models, and standardized evaluation protocols to enable reproducible research and guide practitioners in large-scale cultural heritage OCR available at https://github.com/MarcoPerson/ssm-ocr-benchmark.

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05.
arXiv (CS.LG) 2026-06-16

Evaluating Local Explainability Metrics for Machine Learning Models on Tabular Data

作者:
Tom\'as Pereira↗Jo\~ao Vitorino↗Eva Maia↗Isabel Pra\c{c}a↗

arXiv:2605.27618v2 Announce Type: replace Abstract: Despite the wide use of explainability techniques to attempt to understand the behavior of Artificial Intelligence (AI), the generated explanations may not always be reliable. An explanation can appear plausible to humans but fail to capture the internal reasoning of a model, particularly when dealing with complex tabular data. This paper studies the trustworthiness of local explainability techniques when applied to complex tabular classification tasks, considering evaluated metrics for three main properties: faithfulness to the model's predictions, robustness to input data variations, and complexity of the explanation itself. A benchmark was performed for Local Interpretable Model-Agnostic Explanations (LIME), Kernel SHapley Additive exPlanations (SHAP), and Feature Ablation techniques, across 32 datasets and different types of machine learning models. Model performance ranges were analyzed to identify two groups: consensus-correct, which are samples that all models predicted correctly, and consensus-wrong, samples that all models predicted incorrectly. The obtained results demonstrate that that the explanations are not always correlated with a model's predictive performance. Instead, dataset complexity and feature distributions seem to be the main factors affecting explanation quality and reliability.

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

ConSA: Controllable Sparsity in Hybrid Attention via Learnable Allocation

作者:
Yao Chen↗Yinqi Yang↗Junyuan Shang↗Xiangzhao Hao↗Simeng Zhang↗Yilong Chen↗Tingwen Liu↗Shuohuan Wang↗Dianhai Yu↗

Hybrid architectures combining full attention (FA) and sliding-window attention (SWA) are a promising paradigm for efficient LLM inference. However, existing methods typically rely on hand-crafted rules or simple post-hoc heuristics for FA/SWA allocation and offer limited analysis of the attention behaviors underlying these designs. We propose Controllable Sparsity in Hybrid Attention (ConSA), a framework that learns optimal FA/SWA assignment under a user-specified sparsity target. ConSA employs L0 regularization to learn binary masks selecting between FA and SWA for each attention unit, while an augmented Lagrangian constraint enforces the target sparsity at either layer or KV-head granularity. We evaluate ConSA on two LLMs at the 0.6B and 1.7B scales. Learned allocations consistently outperform rule-based baselines, with KV-head-wise allocation yielding clear gains over layer-wise allocation. The learned patterns place SWA in the bottom layers and concentrate FA into contiguous middle-layer blocks, diverging from evenly interleaved patterns in rule-based methods. This structure persists across model scales, sparsity levels, and allocation granularities, revealing a fine-grained spectrum of intrinsic attention behaviors that underlies the learned allocation.

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07.
arXiv (CS.LG) 2026-06-11

Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows

作者:
Shengli Jiang↗Jason Wu↗Charles M. Schroeder↗Michael A. Webb↗

arXiv:2606.11574v1 Announce Type: new Abstract: In many materials and product design problems, desirable candidates exhibit properties that fall within an acceptable range rather than achieve a single optimum. Recovering multiple, distinct solutions that satisfy such specifications is also practically valuable, as some candidates may be preferred for reasons of cost, processability, or robustness that are difficult to encode directly in an objective function. Here, we develop a range-aware Bayesian optimization (BO) framework in which the acquisition function directly scores the posterior probability that a candidate satisfies a target range. The framework naturally extends to parallel pursuit of multiple distinct specifications over a shared candidate space. Across benchmark tasks, range-aware acquisition consistently recovers larger and more diverse sets of valid designs than standard BO baselines and recent goal-seeking methods. Its utility is further demonstrated in two practically motivated design case studies involving optimizing reaction conditions for polymer synthesis and sequence-defined oligomer discovery for prescribed optical absorption bands, supported by quantum chemical calculations. These results suggest that range-aware BO can provide a practical and sample-efficient foundation for specification-driven design, particularly when design flexibility and solution diversity are important considerations.

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08.
arXiv (math.PR) 2026-06-12

Data-driven subsampling rates for diffusion parameter estimation of SDEs

作者:
Felix Lindner↗Andre Schmei{\ss}er↗Felipe Trolldenier↗Raimund Wegener↗

arXiv:2606.13615v1 Announce Type: new Abstract: We study the problem of diffusion parameter estimation for stochastic differential equation (SDE) models in scenarios where data and model are compatible only on specific scales that have yet to be determined. We introduce a simple and efficient method for selecting suitable rates at which given time series data should be subsampled in order to ensure that the statistical structure of the subsampled data is consistent with the behavior of the SDE model on an infinitesimal scale. Our approach is based on analyzing the statistics of the lengths of monotonically increasing or decreasing segments in the subsampled data sequence, which we refer to as monotone runs. As an analytical foundation, we prove for a large class of SDEs with additive noise that the lengths of monotone runs at an infinitesimal scale are approximately geometrically distributed with success probability $1/2$. This universal characterization is employed to derive an automated method for selecting appropriate subsampling rates for given time series data that is directly applicable in real-world scenarios and does not rely on an asymptotic framework of multiscale diffusions. The approach is demonstrated using an application from industrial mathematics concerning surrogate models for fiber lay-down curves in production processes of nonwoven textiles.

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09.
arXiv (CS.LG) 2026-06-16

From Tokens to Policy: Causal and Interpretable Heterogeneous Treatment Effects Identification

作者:
Riccardo Cadei↗Frank Otchere↗Nyasha Tirivayi↗Gustavo Angeles Tagliaferro↗Falco J. Bargagli-Stoffi↗Francesco Locatello↗

arXiv:2606.17010v1 Announce Type: new Abstract: Heterogeneous Treatment Effect (HTE) identification is crucial to explain the impact of an intervention and optimize our policies accordingly. Existing approaches trade expressivity for interpretability, but, if some active heterogeneity drivers are unmeasured, methods at both ends of this spectrum allow for spurious HTE characterization with no causal reading. In this work, we focus on controlled experiments and argue that an oracle HTE causal characterization via the latent interactors is now within reach, thanks to (i) more extensive pre-treatment measurements, i.e., multi-modal and multi-view, and (ii) scalable representations with minimal human supervision. We then re-frame HTE identification as a Markov-blanket discovery problem on a sufficient and aligned pre-treatment representation, and introduce Neural EXposure Interaction Search (NEXIS), an iterative procedure with provable and empirically validated consistent selection. We deploy NEXIS on two anti-poverty programs in Africa, augmenting each with satellite imagery capturing previously unmeasured environmental effect modifiers, leading to novel, interpretable and prescriptive guidelines to optimize the programs' next iterations.

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10.
arXiv (quant-ph) 2026-06-15

Quantum codes and optimal pure quantum $(r,\delta)$-LRCs via the MP construction

作者:
Meng Cao↗Kun Zhou↗

arXiv:2606.14253v1 Announce Type: new Abstract: In this paper, we employ MP codes whose defining matrices are $\tau$-optimal defining ($\tau$-OD) matrices to construct new quantum codes and quantum $(r,\delta)$-LRCs. Specifically, we report the following results: We establish a unified $\tau$-monomial decomposition theorem for invertible self-adjoint matrices over finite fields of arbitrary characteristic, which generalizes the result in "Quantum codes using the $\tau$-OD MP construction" where the characteristic was required to be odd. Based on this theorem, we prove the existence of $\tau$-OD matrices over $\mathbb{F}_{q^2}$ for any characteristic and demonstrate that there exist several new infinite families of $\tau$-OD matrices over $\mathbb{F}_{q^2}$ of characteristic $2$. As an application of MP codes involving $\tau$-OD matrices, we construct several infinite families of quantum codes with flexible parameters. Within this framework, we present $222$ record-breaking quantum codes that surpass the best-known records maintained in Grassl's database. We propose two effective schemes for constructing optimal pure quantum $(r,\delta)$-LRCs via MP codes. Accordingly, we construct four new infinite families of optimal pure quantum $(r,\delta)$-LRCs with flexible parameters. Notably, we report an interesting phenomenon by exhibiting $30$ optimal pure quantum $(r,\delta)$-LRCs derived from our framework; that is, there exist quantum codes that are not only optimal pure quantum $(r,\delta)$-LRCs but also, according to Grassl's database, best-known, optimal, or record-breaking quantum codes. To the best of our knowledge, the new discovery that quantum codes are simultaneously optimal pure quantum $(r,\delta)$-LRCs and record-breaking quantum codes has not been previously reported in the literature.

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11.
arXiv (quant-ph) 2026-06-17

Approximately Decoding the Colour Code

作者:
Mark Walters↗

arXiv:2606.18035v1 Announce Type: new Abstract: Recently we showed that minimum weight decoding in the (6.6.6 planar) colour code is NP-hard. However, it remained an open question as to whether it was possible to approximate the minimum weight decoding arbitrarily closely in polynomial time. In this paper we prove that it is possible: for any $\varepsilon>0$ there is an polynomial time algorithm that, given a syndrome, can find an error-set generating that syndrome whose weight is at most $1+\varepsilon$ times the weight of the minimum weight decoding. As a consequence we see that, for any $\varepsilon>0$, there is a polynomial time algorithm that can correct all errors of weight up to $(1-\varepsilon)d/2$ in the distance $d$ colour code (so almost up to the theoretical $d/2$ limit). The polynomial we give is impractically large, but it does open the door for sensible polynomial time algorithms that approximate minimum weight decoding and, in particular, shows that approximate decoding is not NP-hard.

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12.
arXiv (quant-ph) 2026-06-24

Quantum mechanics over real numbers fully reproduces standard quantum theory

作者:
Alan C. Maioli↗Evaldo M. F. Curado↗Jean-Pierre Gazeau↗

arXiv:2604.19482v3 Announce Type: replace Abstract: Standard quantum mechanics employs complex Hilbert spaces, but whether complex numbers are fundamental or merely convenient has long been debated. For decades, real-valued equivalents were considered mathematically possible but cumbersome. However, a highly cited 2021 result claimed that any quantum theory based on real numbers is experimentally falsifiable via network Bell experiments. Yet, it remains an open question whether this falsification applies to all real-valued theories. Here we show that this conclusion rests on an incomplete real formulation, and we present a rigorous real-valued framework that perfectly reproduces all predictions of standard quantum mechanics. We demonstrate that the standard real tensor product ($\otimes_{\mathbb{R}}$) used in previous no-go theorems is algebraically incompatible with the rich structure of conventional quantum mechanics. We present a real framework based on K\"{a}hler space and prove that it is exactly isomorphic to established quantum mechanics via an explicit bijection $\gamma$. The isomorphism extends to composite systems through a symplectic composition rule $\otimes^{\ks}$ that replaces the Kronecker product. Consequently, our formulation achieves the maximal $\mathrm{CHSH}_{3}$ violation of $6\sqrt{2}$ using purely real variables, demonstrating that the no-go theorem is specific to a particular real representation of states and operators and to the composition rule $\otimes_\mathbb{R}$ built upon it, neither of which extends to the present K\"{a}hler framework. These results demonstrate that complex numbers are not fundamentally required by nature; rather, they encode a deeper real geometric structure that governs quantum interference and entanglement, settling this long debate.

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13.
arXiv (CS.LG) 2026-06-16

STAR-NT: Spatiotemporal Acceleration of Real-Time Neural Transparency Rendering

作者:
Grigoris Tsopouridis↗Christos Georgiou-Mousses↗Aris Panagiotidis↗Andreas Vasilakis↗David Corrigan↗Tobias A. Franke↗Aleksei Gorbonosov↗Andrei Astapov↗Ioannis Fudos↗

arXiv:2606.16747v1 Announce Type: cross Abstract: Neural order-independent transparency delivers high-quality rendering of overlapping transparent surfaces, but its geometry passes and network input generation remain costly, particularly on mobile and legacy hardware. We present a spatiotemporal acceleration framework that exploits spatial and temporal coherence to reduce this overhead while preserving visual quality. Spatially, we use adaptive quadtree-based screen-space subdivision to scale geometry pass resolution according to local color variance. Temporally, selected frames reuse the previous transparency result through depth-based reprojection instead of full rendering. Together, these optimizations reduce rendering cost and integrate efficiently into existing real-time rendering pipelines.

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14.
arXiv (quant-ph) 2026-06-12

Reservoir-controlled electromagnetically induced gratings in a weakly driven two-level medium

作者:
Amjad Hussain↗Hamid Arian Zad↗Amjad Sohail↗Hazrat Ali↗Michal Michal Ja\v{s}\v{c}ur↗Saeed Haddadi↗

arXiv:2606.13085v1 Announce Type: cross Abstract: We theoretically investigate the transmission and diffraction of a weak probe field from an electromagnetically induced grating formed in a weakly driven two-level medium coupled to engineered quantum reservoirs. Using a perturbative solution of the optical Bloch equations in the weak-driving regime, we analyze how normal-vacuum, thermal, and broadband squeezed-vacuum environments modify the probe susceptibility and consequently reshape both the spatial transmission function and the far-field diffraction patterns. We show that reservoir statistics have a pronounced impact on the diffraction response by altering the amplitude and phase of the induced grating. Thermal reservoirs enhance the transmission modulation and increase the intensity of the dominant diffraction orders, whereas squeezed-vacuum reservoirs generate strongly phase-sensitive modifications that selectively redistribute optical power among diffraction channels. We further demonstrate that the detuning between the squeezed reservoir and the driving field provides an efficient mechanism for controlling diffraction directionality, leading to substantial amplification of selected angular orders. In two-dimensional geometries, squeezed-vacuum correlations produce highly structured phase landscapes and strongly anisotropic diffraction patterns, enabling directional enhancement of specific diffraction channels while suppressing others. These results establish reservoir engineering as a versatile approach for controlling transmission, diffraction efficiency, and angular selectivity in minimal two-level systems, with potential applications in programmable photonic devices, beam steering, and quantum optical platforms.

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15.
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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16.
arXiv (CS.CV) 2026-06-19

Single-Stage Hierarchical Rectification for Weakly Supervised Histopathology Segmentation

作者:
Duc T. Nguyen↗Hoang-Long Nguyen↗Thanh-Ha DO↗Huy-Hieu Pham↗

Existing weakly supervised semantic segmentation (WSSS) methods in computational pathology rely on a multi-stage paradigm: class activation map (CAM) generation, offline pseudo-mask refinement, and fully supervised retraining. While established, this decoupled approach presents fundamental limitations. The multi-stage process not only incurs high computational training costs but also suffers from error propagation: local texture biases in shallow CNN layers generate false-positive artifacts that subsequent refinement steps often fail to correct. To address these persistent challenges through a simple yet highly effective approach, we propose the Single-Stage Hierarchical Rectification (SSHR) framework. Rather than passively refining CAMs post-hoc, our method proactively purifies intermediate feature representations during the forward pass. We introduce a Hierarchical Feature Rectification Module (HFRM) that utilizes deep global semantic context to filter out local anomalies in shallow layers. This mechanism generates high-fidelity activation maps directly within a single training loop. Experiments on the LUAD-HistoSeg and BCSS datasets demonstrate that SSHR outperforms state-of-the-art multi-stage methods. Furthermore, SSHR reduces training duration by 2 to 5 times. This efficiency minimizes computational overhead and accelerates clinical translation for large-scale histopathology workflows. The code is available at: https://github.com/trongduc-nguyen/SSHR

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

A Streaming Sparse Cholesky Method for Derivative-Informed Gaussian Process Surrogates Within Digital Twin Applications

作者:
Shridhar Vashishtha↗Krishna Prasath Logakannan↗Jacob Hochhalter↗Shandian Zhe↗Robert M. Kirby↗

arXiv:2511.00366v2 Announce Type: replace-cross Abstract: Digital twins are developed to model the behavior of a specific physical asset (or twin), and they can consist of high-fidelity physics-based models or surrogates. A highly accurate surrogate is often preferred over multi-physics models as they enable forecasting the physical twin future state in real-time. To adapt to a specific physical twin, the digital twin model must be updated using in-service data from that physical twin. In this paper, we combine and extend several previous surrogate-related advancements with the goal of demonstrating an end-to-end digital twin (DT) solution for predicting performance of an aircraft structure (the physical asset). To this end, we extend Gaussian process (GP) models to include derivative data, for improved accuracy, with dynamic updating to ingest physical twin data during service. Including derivative data, however, comes at a prohibitive cost of increased covariance matrix dimension. We circumvent this issue through our modified dynamic sparse Cholesky linear system solver. Numerical experiments demonstrate that the prediction accuracy of the derivative-enhanced sparse Cholesky GP method produces improved models upon dynamic data additions. Lastly, we demonstrate the developed algorithm within a DT framework to model fatigue crack growth in an aerospace vehicle, thereby exhibiting through our assembled engineered system how digital twin technologies can be combined in practice.

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19.
arXiv (CS.CL) 2026-06-24

Speculative Pipeline Decoding: Higher-Accruacy and Zero-Bubble Speculation via Pipeline Parallelism

作者:
Yijiong Yu↗Huazheng Wang↗Shuai Yuan↗Ruilong Ren↗Ji Pei↗

Speculative Decoding (SD) accelerates low-concurrency LLM inference by employing a draft-then-verify paradigm. However, mainstream methods typically rely on multi-token prediction, which introduces escalating prediction difficulty and serial drafting latency. To address these, we propose Speculative Pipeline Decoding (SPD), a groundbreaking framework that unlocks the true potential of pipeline parallelism. By partitioning the target LLM into $n$ pipeline stages, SPD allows LLM to process $n$ tokens within single sequence in parallel to accelerate decoding. To continuous fill the pipeline in single sequence decoding, a speculation module aggregates intermediate features across different pipeline depths to predict the next token, executing strictly in parallel with the target model's pipeline step, to realize bounded difficulty, higher acceptance rates, and zero latency bubbles. Our experiments demonstrate that SPD achieves significantly higher theoretical and wall-clock speedup compared to mainstream baselines at moderate pipeline depth, though more aggressive settings require further improvement. Our code is available at https://github.com/yuyijiong/speculative_pipeline_decoding

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20.
bioRxiv (Bioinfo) 2026-06-24

BATTLE-AMP: Benchmarking Antimicrobial Peptide Predictors

作者:
Szymczak↗Bukała↗Zarzecki↗Sala↗Borisek↗Fadavi↗Olayo-Alarcon↗Sroka↗Colome-Tatche↗Gambin↗L. Müller↗Setny↗…

As antimicrobial resistance outpaces antibiotic development, antimicrobial peptides (AMPs) have emerged as a promising class of alternative antibacterials, and computational predictors are increasingly used to prioritize AMP candidates. Such predictors are typically evaluated on binary AMP/non-AMP classification, which does not test whether they can identify peptides with clinically relevant potency against specific pathogens. We present BATTLE-AMP, a benchmarking framework that evaluates AMP predictors against experimentally measured minimum inhibitory concentrations (MICs) across clinically relevant bacterial species and strains. We surveyed 48 published methods, finding fewer than 25% reproducible, and benchmarked 10 model families (21 variants) using experimental MIC data, synthetic sequence perturbations, activity cliff analyses, and all-atom molecular dynamics (MD) simulations. Four findings emerge: (i) models trained on MIC data outperform binary classifiers regardless of architecture; (ii) the best model depends on the target pathogen, so model selection must be guided by the biological question; (iii) most models cannot distinguish active peptides from inactive sequences with identical amino acid composition; and (iv) activity cliffs remain unresolved by both machine learning and MD, marking a limit of current computational methods. BATTLE-AMP is released as an open Snakemake framework at https://github.com/szczurek-lab/battleamp-snakemake for benchmarking new models and scoring novel candidate libraries.

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21.
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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22.
arXiv (CS.CL) 2026-06-16

Data-Driven Decoding of Russell's Circumplex Model of Affect

作者:
Amdjed Belaref↗Samir Sadok↗Zineb Noumir↗Renaud Seguier↗

Affective computing increasingly relies on deep learning to represent emotions, yet latent spaces often remain opaque, high-dimensional black boxes. This paper investigates whether Transformers' embeddings recover the geometric regularities of Russell's circumplex model. We unify two complementary experiments testing the hypothesis that, after training models on text and speech, their resulting latent spaces encode a topology consistent with valence-arousal and reproduce human-like neighborhood relations. Specifically, we evaluate deep representations extracted from Transformer-based text (RoBERTa) and speech (wav2vec 2.0) encoders, along with a multimodal Transformer fusion architecture, across naturalistic datasets like MSP-Podcast and controlled LLM-generated stimuli. Our analysis reveals that multimodal fusion of text and audio yields perfect topological alignment with Russell's primary emotion ordering. Furthermore, in a zero-shot setting using generic text embeddings, projected fine-grained emotion terms fall close to their established human-mapped coordinates. Our contribution is a novel, data-driven framework for validating emotion models, demonstrating that Russell's circumplex structure is intrinsically encoded in the embeddings of these modalities rather than being solely an artifact of human labeling, thereby bridging the gap between psychological theory and representation learning.

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23.
arXiv (CS.CL) 2026-06-11

Beyond representational alignment with brain-guided language models for robust reasoning

作者:
Mingqing Xiao↗Kai Du↗Zhouchen Lin↗

The correspondence between large language models (LLMs) and the neural mechanisms underlying human higher-order cognition remains insufficiently characterized. Given that language and reasoning in the human brain appear dissociable, an open question is whether LLMs align with neural signals from reasoning-related regions and whether such signals can improve them. Here, focusing on deductive reasoning, we show that LLM internal representations are not only partially aligned with task-fMRI activity but can also be directly enhanced by these signals. Using a neural-predictivity metric, we find that LLMs explain a substantial fraction of the explainable variance in reasoning-related regions at the aggregate level, whereas predictivity within specific reasoning types is lower, indicating both alignment and divergence. Building on this, we propose a brain-guided framework: we steer model representations along directions induced by the joint structure of model and brain representations, applying intervention at inference and fine-tuning during training. We demonstrate that task-evoked brain signals can directly enhance LLM reasoning, yielding gains orthogonal to language-only supervision across 10 LLMs (1.5B-72B), with transfer across reasoning types and up to 13\% absolute accuracy gain. Our results advance LLM-brain correspondences from correlation to guidance, establishing a brain-signal-driven pathway toward more robust and cognitively aligned AI.

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24.
arXiv (quant-ph) 2026-06-12

Symmetry and Topology of Monitored Quantum Dynamics

作者:
Zhenyu Xiao↗Kohei Kawabata↗

arXiv:2412.06133v4 Announce Type: replace-cross Abstract: The interplay between unitary dynamics and quantum measurements induces diverse phenomena in open quantum systems with no counterparts in closed quantum systems at equilibrium. Here, we generally classify Kraus operators and their effective non-Hermitian dynamical generators, thereby establishing the tenfold classification for symmetry and topology of monitored free fermions. Our classification elucidates the role of topology in measurement-induced phase transitions and identifies potential topological terms in the corresponding nonlinear sigma models. Furthermore, we establish the bulk-boundary correspondence in monitored quantum dynamics: nontrivial topology in spacetime manifests itself as topologically nontrivial steady states and gapless boundary states in Lyapunov spectra, such as Lyapunov zero modes and chiral edge modes, leading to the topologically protected slowdown of dynamical purification.

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25.
arXiv (CS.AI) 2026-06-24

Breaking the Filter Bubble: A Semantic Pareto-DQN Framework for Multi-Objective Recommendation

作者:
Cl\'audio L\'ucio Do Val Lopes↗Lucca Machado da Silva↗Andr\'e de Oliveira Brand\~ao↗

arXiv:2606.24042v1 Announce Type: new Abstract: Recommender systems often induce filter bubbles and semantic homogenization by monolithically optimizing for immediate user engagement. Standard single-objective models, including traditional Deep Q-Networks, are ill-equipped to navigate the trade-offs between platform retention and critical societal values like information diversity and provider fairness. To address these limitations, we introduce a multi-objective reinforcement learning framework that formalizes recommendation as a semantic multi-objective Markov decision process. By integrating high-fidelity semantic embeddings with a Pareto-DQN agent, our architecture treats engagement, diversity, and fairness as distinct, non-aggregable reward signals, avoiding the pitfalls of static reward scalarization. Empirical evaluations on the MovieLens small dataset shows that our hypervolume based action selection disrupts the feedback loops responsible for semantic collapse. By sustaining high state-trajectory variance, the Pareto-DQN effectively maps the Pareto frontier, achieving gains in auxiliary societal objectives with only marginal impacts on engagement. This work provides a path toward intrinsically aligned, responsible recommender systems.

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