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01.
arXiv (CS.AI) 2026-06-17

First Proof Second Batch

作者:
Mohammed Abouzaid↗Nikhil Srivastava↗Rachel Ward↗Lauren Williams↗

arXiv:2606.18119v1 Announce Type: new Abstract: To assess the ability of current AI systems to correctly solve research-level mathematics problems, we tested several AI systems on a set of ten problems in a broad range of mathematical fields; these problems arose naturally in the research process of the contributors. This document includes the problems, our methodology, and the results of our testing. We provide links to supplementary documents including the human solutions, the AI-generated solutions, and the referee reports and logs for the AI-generated solutions. The ten problems were contributed by the following mathematicians: (1) Dariusz Kaloci\'nski and Theodore A. Slaman, (2) Richard Schwartz, (3) Aleksa Milojevic and Benny Sudakov, (4) Larry Guth, (5) Oleg Butkovsky, Jonathan Mattingly, and Lorenzo Zambotti, (6) Joshua Evan Greene and Duncan McCoy, (7) Sucharit Sarkar, (8) Sam Payne and Jidong (Jayden) Wang, (9) Sylvie Corteel and John Lentfer, (10) Srivatsav Kunnawalkam Elayavalli.

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

ALIGNBEAM : Inference-Time Alignment Transfer via Cross-Vocabulary Logit Mixing

作者:
Chirag Chawla↗Pratinav Seth↗Vinay Kumar Sankarapu↗

Domain fine-tuning degrades the safety of large language models: fine-tuned specialists readily comply with harmful prompts framed in domain language. Existing inference-time defenses that mix logits from a safe anchor model require both models to share a vocabulary, which rules them out for the cross-family specialists where safety is most degraded. We present ALIGNBEAM, a training-free method that lifts this restriction by translating anchor logits into the target model's vocabulary token-by-token at each decoding step; a small LLM judge then selects the safest among K candidate continuations. No weights are changed, and the safety-utility trade-off can be tuned at deployment without retraining. Across both cross-vocabulary and same-vocabulary evaluation pairs, ALIGNBEAM substantially raises refusal on adversarial benchmarks while keeping task accuracy and inference overhead within practical bounds. The results show that safety alignment can be transferred between model families at inference time, without touching either model's weights.

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03.
arXiv (CS.LG) 2026-06-17

Fast Nonparametric Conditional Independence Testing via Two-Stage Regression

作者:
Eric V. Strobl↗

arXiv:2606.18011v1 Announce Type: cross Abstract: Constraint-based causal discovery relies on repeated conditional independence tests, but fast nonparametric tests often sacrifice calibration, especially when variables depend on the conditioning set through nonlinear relationships. We introduce BLITZ (Broad-to-Local Independence Testing via residualiZation), a nonparametric conditional independence test designed to run well under a second while maintaining the accuracy needed for the thousands of queries performed by constraint-based causal discovery algorithms. BLITZ first removes broad smooth dependence on the conditioning set using low-order polynomial regression, then applies a small nonlinear feature map and residualizes those features with shallow tree regressions. The resulting statistic tests residual cross-covariance, with a moment-matched chi-square approximation to the null distribution. We show theoretically that the two-stage design reduces the effective complexity faced by the tree residualizers, allowing shallow trees to control residual conditional-mean bias while avoiding excessive overfitting. In simulations, BLITZ provides better null calibration than fast kernel, random-feature, and regression-based competitors while remaining among the fastest methods tested. In causal discovery experiments on synthetic graphs and flow-cytometry data, BLITZ yields more reliable endpoint orientations among retained adjacencies and competitive structural recovery. These results suggest that broad-to-local residualization is a practical route to calibrated, scalable nonparametric conditional independence testing for causal discovery.

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

Foresight: Iterative Reasoning About Clues that Matter for Navigation

作者:
Arthur Zhang↗Carl Qi↗Donne Su↗Xiangyun Meng↗Amy Zhang↗Joydeep Biswas↗

arXiv:2606.12550v1 Announce Type: cross Abstract: Open-world mapless navigation from sparse language instructions requires resolving underspecified goals and inferring which environmental cues are relevant for reaching the goal. For instance, reaching an out-of-view destination may require interpreting ramps, signs, or detours that reveal where to go or which route to take. Prior works are limited by their reliance on known navigation factors and closed-set factor categories, or identify cues before motion planning and miss plan-dependent cues. We argue that pretrained Vision-Language Models (VLMs) can discover novel instruction-relevant cues, but require adaptation to focus on which cues matter and how they should influence motion planning. We realize these ideas in Foresight, a test-time framework in which a finetuned VLM alternates between proposing image-space motion plans and critiquing them using the language goal and visual context. Subsequent plans are conditioned on prior critiques, enabling iterative motion refinement before execution. To align plan critiques and refinements with open-set behavior preferences, we learn a reward model from human feedback and use it to post-train the VLM with reinforcement learning in the plan-critique loop. In offline evaluations and 6 real-world environments, Foresight improves average task success by 37% and reduces interventions per mission by 52% relative to state-of-the-art test-time reasoning and foundation-model baselines, while running in real-time on a Jetson AGX Orin. We will release code, data, and training details to support future work on test-time reasoning for robot motion refinement. Additional videos at: https://amrl.cs.utexas.edu/foresight

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

Patcher: Post-Hoc Patching of Backdoored Large Language Models

作者:
Anjun Gao↗Yueyang Quan↗Yufei Xia↗Zhuqing Liu↗Minghong Fang↗

arXiv:2606.02995v2 Announce Type: replace-cross Abstract: Large language models remain vulnerable to jailbreak backdoor attacks, where adversaries poison safety alignment data to embed hidden triggers that bypass safety mechanisms. Existing defenses often require comprehensive attack information or multiple triggered examples, making them impractical when defenders only observe a single reported failure case without knowing whether it stems from a backdoor attack or a natural alignment bug. This paper presents Patcher, a post-hoc defense framework that repairs backdoored language models using only a single reported failure case and the model parameters. Patcher operates in two stages. First, it localizes backdoor triggers by computing response-conditioned gradient-based saliency scores and applying adaptive clustering to separate triggers from benign context. Second, it patches the model through a constrained fine-tuning objective that breaks the trigger-response association while preserving benign-task utility and robustness to non-triggered jailbreak attacks through KL-divergence constraints. We conduct extensive evaluations across multiple backdoor attack strategies and demonstrate that Patcher successfully localizes triggers and neutralizes backdoors while maintaining model utility. We further show robustness against adaptive attacks designed to evade our defense. This work represents a significant step toward practical defenses against training-time attacks in deployed language models.

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

Reaffirming a Challenge to Bohmian Mechanics

作者:
Jan Klaers↗Violetta Sharoglazova↗Marius Puplauskis↗

arXiv:2509.06584v4 Announce Type: replace Abstract: In our recent work, we reported the first measurement of the speed of tunnelling particles using a coupled waveguide system. The measured speed is operationally defined through a comparison of two orthogonal motions in a coupled waveguide system, is compatible with the standard definition of dwell time and with the Büttiker-Landauer tunnelling time, and does not presuppose a trajectory picture. Here we respond to objections raised in comments, referee reports, preprints, and articles. We distinguish two questions that are often conflated: whether Bohmian mechanics reproduces the measured density, and whether the standard guiding equation assigns the correct state of motion to the particles. The first point follows under the usual quantum equilibrium assumptions. The second is a separate physical assumption, since the standard guiding equation does not follow from the Schrödinger equation alone. We argue that, in the evanescent regime, the state of motion assigned by the standard guiding equation is in disagreement with the measured speed. To make the distinction explicit, we also present a bidirectional Bohmian model that reproduces the same stationary density while assigning finite speeds compatible with the speed inferred in the evanescent regime.

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07.
arXiv (quant-ph) 2026-06-16

Charging Quantum Batteries with Chiral Squeezing

作者:
Borhan Ahmadi↗Andr\'e H. A. Malavazi↗Janine Splettstoesser↗Pawe{\l} Horodecki↗Lei Du↗

arXiv:2606.16764v1 Announce Type: new Abstract: We propose a quantum-battery charger based on a driven bosonic Kitaev chain (BKC), where chiral squeezing converts passive input fluctuations into ordered, non-passive battery states. While a coherent input pulse exhibits phase-sensitive chiral transport, the charging dynamics is dominated by bidirectionally propagating fluctuations that are amplified and squeezed into orthogonal quadratures at opposite chain ends. In contrast to conventional phase-preserving amplifiers, our scheme stores largely extractable energy and achieves a work-like signal-to-noise ratio (SNR) near unity, even in the presence of thermal noise and moderate symmetry-preserving disorder.

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08.
arXiv (CS.AI) 2026-06-18

Maturing Markov Decision Processes: Decision Making under Increasing Information and Shrinking Action Sets

作者:
Jiaxi Liu↗Aiping Yang↗Yuhang Yang↗Shuqi Zhang↗Zewei Dong↗Jiangming Yang↗Xuebin Chen↗

arXiv:2606.18820v1 Announce Type: cross Abstract: Sequential decision problems often exhibit an asymmetric evolution of information and decision flexibility: as a decision cycle unfolds, the agent receives richer information while feasible actions expire due to operational cutoffs, commitments, or resource constraints. Standard MDP formulations typically flatten this structure into stage-dependent state descriptions and action masks, thereby obscuring the nested information–action asymmetry that determines which decisions are urgent and which can be deferred. We introduce Maturing Markov Decision Processes (MMDPs), a formulation built around this information–action asymmetry. We characterize one of its key consequences through an expiring-action priority principle, which identifies the actions that must be resolved before the next stage. Motivated by this structure, we develop a structure-aware reinforcement learning framework with stage-aware policy design, expiring-action abstraction, and search-augmented learning with distillation. Experiments on a controlled multi-supplier replenishment problem, simplified cash-management environments of increasing complexity, and a production-scale simulator show that explicitly modeling this asymmetry improves learning efficiency and becomes increasingly valuable as decision problems scale.

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

Agentra: A Supervisable Multi-Agent Framework for Enterprise Intrusion Response

作者:
Raj Patel↗Shaswata Mitra↗Michele Guida↗Stefano Iannucci↗Sudip Mittal↗Shahram Rahimi↗

arXiv:2606.18325v1 Announce Type: cross Abstract: Enterprise intrusion response still depends on static playbooks and analyst-driven triage, creating delay between alert generation and containment. We present Agentra, a supervisable multi-agent Intrusion Response System (IRS) framework that converts alerts from IDS, EDR, and XDR platforms into structured incident response plans grounded in MITRE ATT&CK, MITRE D3FEND, and NIST CSF 2.0. Agentra decomposes response reasoning across role-scoped agents, validates proposed plans through a bounded Planner–Validator review loop, screens retrieved threat intelligence through a Moderator security gateway, gates actions through an Action Catalog and risk score, and records decisions in an append-only audit log. We evaluate Agentra against a static OASIS CACAO v2.0 cyber-playbook baseline on a 120-event corpus drawn from ThreatHunter-Playbook, Splunk BOTSv3, and DARPA OpTC. The strongest configuration improves FP-aware IRS F1 from 0.61 to 0.84 and restores the projected harmful-action rate to the static baseline level of 0.0% after Planner-only configurations introduce unsafe overreaction. These results indicate that multi-agent response planning can improve ontology-grounded IRS coverage while preserving analyst approval and auditability.

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10.
arXiv (quant-ph) 2026-06-16

Encoding parameters by measurement: Forgetting can be better in quantum metrology

作者:
Shuva Mondal↗Priya Ghosh↗Ujjwal Sen↗

arXiv:2512.10541v2 Announce Type: replace Abstract: We introduce quantum parameter estimation with the encoding being via a quantum measurement. We quantify the precision for estimating parameters characterizing a general two-outcome qubit measurement, considering two cases: when the outcomes of the encoding measurement are recorded and when the same are ignored. We find that in a large variety of such estimation scenarios, forgetting the outcomes yields higher precision. We derive a necessary criterion under which remembering the measurement outcomes provides better precision in comparison to the outcome-forgotten strategy. Furthermore, we establish a necessary and sufficient criterion for the simultaneous estimation of multiple parameters encoded by an arbitrary quantum process, including those involving measurements, using qubit probes, and find when the quantum Cramér$-$Rao bound is valid and achievable. For simultaneous estimation of two parameters characterizing the measurement, we find that the achievable quantum Cramér$-$Rao bound can be a valid precision bound only when the measurement direction depends on the parameters of interest.

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

Fisher geometry reshapes the effect of incompatibility in multiparameter quantum estimation

作者:
Jiayu He↗Matteo G. A. Paris↗

arXiv:2606.11343v1 Announce Type: new Abstract: Multiparameter quantum estimation faces two fundamental obstacles: sloppiness, i.e., anisotropy of the quantum Fisher information matrix (QFIM) that renders some parameter directions insensitive, and incompatibility, the non-commutativity of optimal measurements for different parameters. The trade-off bound $C_T$ captures their joint impact on precision, but it has remained unclear how the distribution of incompatibility across parameter planes affects its overall cost. Here we separate the total amount of incompatibility from its location. We introduce a dimensionless quantity $G_n^{(F)}$ that measures the alignment between the incompatibility distribution and the eigenvalues of the QFIM, and show how the Frobenius scale of the incompatibility contribution factorizes. We obtain a bound and prove the incompatibility cost lies between this bound and a rank-dependent multiple thereof. We also prove that at fixed sloppiness, or equivalently fixed Fisher volume, concentrating incompatibility into a single parameter plane reduces the optimized trade-off cost because the Fisher geometry can then be reshaped to allocate more Fisher area to that plane. A qutrit $SU(2)$ encoding numerically confirms that states with larger incompatibility strength can nevertheless incur a smaller cost if the matching factor $G$ is sufficiently small. Our results establish that the distribution of incompatibility relative to the Fisher eigenbasis is a central diagnostic for multiparameter estimation, beyond the total incompatibility strength.

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12.
bioRxiv (Bioinfo) 2026-06-10

Pseudoperplexity Probes Memorization in Protein Language Models

作者:
Plaikner↗Ploner↗Sewald↗Senoner↗Franz↗Brenner↗Heinzinger↗Rost↗

Protein Language Models (pLMs) have significantly advanced computational biology. Yet their scale and reliance on redundant training data raise a fundamental question: do pLMs generalize the statistical grammar of proteins, or do they simply memorize their training data? To investigate this, we used pseudoperplexity as a probe for sequence-level memorization, comparing ProtT5's pseudoperplexity on a pre-training proxy dataset against a post-training holdout of genuinely novel sequences. To ensure a valid comparison, we matched the datasets by sequence length, cluster size, and taxonomic family. As a statistical baseline, we trained n-gram language models; analysis of higher-order n-gram composition and a statistically significant divergence in perplexity confirmed that the post-training sequences were genuinely novel at the local sequence level. ProtT5 showed a statistically significant difference in pseudoperplexity between seen and unseen sequences, though further analysis revealed this memorization signal to be modest. These findings suggest that ProtT5 exhibits detectable but limited memorization of its training data as measured by a pseudoperplexity-based probe.

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

Scalable Pairwise Kernel Learning with Stochastic Vec Trick

作者:
Napsu Karmitsa↗Tapio Pahikkala↗Antti Airola↗

arXiv:2606.16979v1 Announce Type: new Abstract: Pairwise learning is a specialized form of supervised learning that focuses on predicting outcomes for pairs of objects. In this work, we introduce SPaiK, a new scalable kernel learning method tailored for pairwise settings. Our approach preserves the expressive power of kernel methods while substantially reducing computational and memory requirements. The key innovation is the stochastic generalized vec trick (sGVT), a stochastic extension of the sparse Kronecker product multiplication algorithm, which enables efficient large-scale training with pairwise kernels. By incorporating sGVT, SPaiK makes it possible to apply kernel-based pairwise learning to datasets of a size previously out of reach. We evaluate the performance of SPaiK on seven real-world drug-target affinity datasets and compare the results with state-of-the-art methods in pairwise learning.

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14.
arXiv (quant-ph) 2026-06-11

Nonlocal continuous-variable gates by amplified optical connections

作者:
Michele N. Notarnicola↗Radim Filip↗

arXiv:2603.12866v2 Announce Type: replace Abstract: Nonlocal quantum gates, coupling quantum systems located at a distance, are crucial for distributed quantum computing. To this aim, high-capacity optical noiseless connections between different processing units are essential for transmitting large amounts of information per mode. Simultaneously, optical quantum computing offers future high-speed multimode quantum processors. We propose a library of feasible protocols to implement a necessary nonlocal continuous-variable (CV) quantum nondemolition (QND) gate between two distant users sharing a quantum channel and exploiting classical communication. The users are endowed with a newly achieved high-fidelity and large-bandwith element - single-pass phase-sensitive optical parametric amplifier (OPA), that allows for both online squeezing and channel-loss compensation. The use of OPAs enhances quality of the resulting gate in terms of both excess noise and entangling capability. The proposed schemes are also applicable to CV cluster state fusion, providing a first step towards development of distributed CV measurement-based quantum computation.

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15.
arXiv (CS.LG) 2026-06-11

From Persistence to Survival: Hypothesis Testing, Effect Sizes and Vectorisation for Topological Features

作者:
Juliette Murris↗Bernadette Stolz↗Karsten Borgwardt↗

arXiv:2606.11911v1 Announce Type: cross Abstract: Persistence diagrams are common representations in topological data analysis, but they do not naturally live in a vector space, and the statistical tools developed for comparing them have largely evolved separately from those used for downstream prediction. We introduce STRAND (Survival Topological Representation ANalysis of Diagrams), which treats (collections of) PDs as survival data: each topological feature with persistence value $p = d - b$ is a fully observed time-to-event, and the persistence survival function $S(t) = \mathbb{P}(p > t)$ is the central object for comparing diagrams. From this single representation we derive (i) a non-parametric two-sample test with calibrated Type I error and high power from a small number of diagrams; (ii) interpretable effect sizes; and (iii) a 1-Wasserstein-stable feature vector for downstream machine learning. We validate calibration and power on synthetic manifolds with controlled topology, demonstrate competitive vectorisation across 14 graph and 3D point cloud benchmarks, and apply the method to study functional brain connectivity in fMRI/neuroscience data. To our knowledge, STRAND is the first method to provide hypothesis testing and vectorisation for persistence diagrams from a single coherent and interpretable representation.

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16.
arXiv (CS.LG) 2026-06-11

Counterexample Guided Learning in the Large using Reasoning Agents

作者:
Hongyi Liu↗Frederic Sala↗Thomas Reps↗Adithya Murali↗

arXiv:2606.11521v1 Announce Type: new Abstract: LLMs and LLM agents should improve when given feedback, but identifying when they are able to do so is difficult: feedback is heterogeneous, domain-specific, and difficult to control. We approach this challenge by asking LLMs to perform regular-expression induction, a classical symbolic learning problem where precise mechanisms for feedback exist in the form of counterexamples. In counterexample-guided learning, a learner (LLM) proposes candidate regular expressions from positive/negative-labeled strings, and the teacher (verifier) returns counterexamples showcasing the difference between the candidate and target languages. We identify novel counterexample-guided refinement strategies that enable effective regex learning, such as regularization and symbolic counterexample clusters. We also explore agentic strategies such as reflection and repair loops. Empirically, we find that verifier feedback substantially improves sample efficiency on challenging regex-induction tasks, reducing the number of labeled examples required and enabling learning of complex target expressions where standard prompting fails. For example, on the hardest task groups, our counterexample-guided framework improves success from 3.2% to 38.1% and from 38.9% to 74.1% on two different regex domains. These results suggest that LLMs can benefit from rich feedback beyond treating it as additional data, opening the door for robust verifier-guided methods for LLM-based program synthesis and formal reasoning.

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17.
arXiv (CS.LG) 2026-06-19

Learning to Emulate Chaos: Adversarial Optimal Transport Regularization

作者:
Gabriel Melo↗Leonardo Santiago↗Peter Y. Lu↗

arXiv:2604.21097v2 Announce Type: replace-cross Abstract: Chaos arises in many complex dynamical systems, from weather to power grids, but is difficult to accurately model with data-driven methods such as machine learning emulators. While emulators are promising tools for accelerating simulations and solving inverse problems, they still struggle to learn chaotic dynamics, where sensitivity to initial conditions renders exact long-term forecasts infeasible, especially given noisy data. Recent work instead trains emulators to match the statistical properties of chaotic attractors, but these approaches often rely on handcrafted summary statistics or large, diverse multi-environment datasets. In this work, we propose a family of adversarial optimal transport objectives that can jointly learn high-quality summary statistics and a physically consistent emulator from a single noisy trajectory. We theoretically analyze and experimentally validate a Sinkhorn divergence formulation (2-Wasserstein) and a WGAN-style dual formulation (1-Wasserstein) of our approach. Numerical experiments across a variety of chaotic systems, including ones with high-dimensional spatiotemporal chaos, show that emulators trained using our proposed objectives have significantly improved long-term statistical fidelity.

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18.
medRxiv (Medicine) 2026-06-22

Histologically validated diffusion MRI signatures of neuroinflammation and neurodegeneration in Alzheimer disease

作者:
Wang↗Jiang↗Luna↗Niu↗Nan↗Sun↗Perrin↗R. J↗Franklin↗Cruchaga↗Flores↗Benzinger↗…

Noninvasive neuroinflammation measurement remains a major barrier for Alzheimer disease (AD) therapeutics. We present generalized diffusion basis spectrum imaging (g-DBSI), a diffusion MRI framework that decomposes the tissue signal into biologically interpretable microstructural compartments. In postmortem Knight ADRC brains, g-DBSI-derived restricted isotropic fraction (RIF) and restricted anisotropic fraction (RAF) mapped cellularity and neurofilament density, while their ratio (RIF/RAF) tracked inflammatory cell density and peri-plaque amyloid-beta with higher specificity and regional consistency than RIF alone. In 112 living Knight ADRC participants stratified by PET amyloid, g-DBSI metrics showed amyloid-dependent trajectories: in low-amyloid individuals, RIF and RAF rose together with amyloid, consistent with early neuropil expansion and glial elaboration, whereas in high-amyloid individuals, RIF/RAF increased, and RAF declined, indicating established neuroinflammatory remodeling and neurofilament loss. CSF proteomics linked RIF/RAF to glia-enriched immune and vascular pathways, supporting g-DBSI as a clinically compatible MRI biomarker of neuroinflammation and neurodegeneration in AD.

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

Performance Analysis of YOLOv11 and YOLOv8 for Mixed Traffic Object Detection under Adverse Weather Conditions in Developing Countries

作者:
Quoc Thuan Nguyen↗Ha Anh Vu↗Ngo Dang Thanh Ngan↗Minh Phuc Hoang Ngoc↗

In modern vehicular systems, robust performance under harsh conditions has become a critical problem of autonomous driving. Our study delivers a comprehensive evaluation of the newest iteration of the YOLO series, which is YOLOv11 Nano architecture benchmarked against the widely adopted YOLOv8 Nano as a baseline on a custom fused dataset that combines the Indian Driving Dataset (IDD) [1] and Berkeley Deep Drive Dataset (BDD100K) [2]. We have analyzed the trade-offs among detection accuracy, inference speed, and computational efficiency in high-entropy scenarios involving dense mixed traffic, rain, and low-light conditions. Specifically, YOLOv11n achieves a mean Average Precision (mAP@50) of 46.6%, with a notable 3.2% improvement in Precision over the baseline, effectively reducing false positives in cluttered scenes. Furthermore, the proposed model exhibits enhanced energy efficiency, requiring 22% fewer FLOPs (6.3G vs. 8.1G) while maintaining real-time inference speed of 70.9 FPS on a Tesla T4 GPU, offering an optimal trade-off for safety-critical edge deployment.

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20.
arXiv (math.PR) 2026-06-18

Ergodic Properties of Non-Linear Density-Dependent Perturbations of the Ornstein-Uhlenbeck Process

作者:
Denis Belomestny↗Ekaterina Morozova↗

arXiv:2606.18877v1 Announce Type: new Abstract: The present paper considers McKean-Vlasov SDEs with density-dependent spatially unbounded drift, which may be viewed as a non-linear density-dependent perturbation of the Ornstein-Uhlenbeck process. We develop a comprehensive theoretical framework for this class of equations. First, we establish strong well-posedness and derive optimal Gaussian pointwise bounds for both the solution density and its gradient. Then we derive an explicit expression for the stationary density and show that it satisfies logarithmic Sobolev and Poincaré inequalities. Finally, we prove exponential convergence to equilibrium in the \(\chi^2\)-metric.

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21.
arXiv (CS.AI) 2026-06-17

Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework

作者:
Wang Rui↗Liu Dinghao↗

arXiv:2606.17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we and other researchers have developed several methods including machine-learning-based empirical prediction and high-accuracy energy calculations. Despite this foundation, the rapid augmentation of high-quality pKa data remains fundamentally constrained. As part of this work, we performed large-scale regression-based pKa prediction on unlabeled molecular datasets using a collection of extensively optimized machine-learning models. The results indicate that, since the feature distributions of unlabeled molecular datasets, the pKa data distribution approximates normality, with extreme scarcity of tail-region samples. Although such augmentation is highly valuable for improving overall data availability and predictive modeling, it remains insufficient for efficiently discovering molecules with broad-spectrum pKa properties. To address this, we explore the targeted generation of molecules with sparse pKa properties from the vast chemical space. Given that traditional continuous latent space VAE-RNN methods for molecular generation suffer from insufficient stability and fail to demonstrate clear advantages in complementing sparse data, we design and implement a quantum-assisted sparse-pKa molecular generation. Feasibility is validated on a simulated quantum annealer, and superior extreme-value sampling is further achieved on physical coherent Ising machines (CIMs). (to be continued)

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

VideoWeave: Unlocking Geometric Consistency in Video Generation via Joint Geometry-Video Modeling

作者:
Xunzhi Xiang↗Zixuan Duan↗Yabo Chen↗Zhengxuan Wei↗Guiyu Zhang↗Zixiao Gu↗Zhe Gao↗Haibin Huang↗Chi Zhang↗Qi Fan↗Xuelong Li↗

Large-scale video diffusion models often fail to preserve 3D structure over time, causing geometric drift and implausible motion under viewpoint changes. Existing methods usually enforce geometric consistency by using explicit geometry reconstructions, such as depth maps, point clouds, or reconstructed 3D structures, to define conditions, supervision, or reward signals, making the generator sensitive to errors from upstream geometry pipelines. We propose VideoWeave, a latent-space post-training framework that uses implicit geometry-model features to constrain the generative distribution, providing a more flexible and non-rigid form of guidance that mitigates the impact of reconstruction errors from geometry models. Specifically, VideoWeave adapts these features into geometry latents and jointly models them with video latents in a shared denoising space, allowing geometry to shape the generative distribution during training. To support this process, we build GeoVid-80K, an 80K-video dataset with paired appearance and geometry representations. Experiments on text-to-video and image-to-video generation show that VideoWeave improves geometric coherence while preserving strong visual quality. VideoWeave project page at https://videoweave.github.io/

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

Density estimation for Hellinger via minimum-distance estimators: mixtures of Gaussians, log-concave, and more

作者:
Spencer Compton↗Jerry Li↗

arXiv:2606.11469v1 Announce Type: cross Abstract: We study the task of density estimation, where we hope to accurately estimate a probability density from $n$ samples. A textbook method for density estimation in total variation distance is the minimum-distance estimator approach, where we conclude both the algorithm and the analysis merely from bounding the VC dimension of a particular concept class (the so-called Yatracos class). While this technique has originally yielded sharp guarantees primarily for total variation distance, in this work we extend the minimum-distance estimator approach for learning within Hellinger distance. Our main observation is that we may produce an analogous recipe for Hellinger (where we only require bounding the VC dimension of a related concept class) by drawing connections to recent results yielding reverse data processing inequalities. This recipe is flexible enough to accommodate fast algorithms originally designed for total variation distance; by modifying the approach of Acharya et al. (2017) we conclude the first near-linear time algorithm for learning classes including univariate mixtures of log-concave densities and mixtures of Gaussians (with arbitrary variances), with near-optimal sample complexity.

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24.
PLOS Computational Biology 2026-06-04

Cell differentiation can underpin the reproducibility of morphogenesis

作者:
Dominic K. Devlin↗

by Dominic K. Devlin, Austen R. D. Ganley, Nobuto Takeuchi Morphogenesis of complex body shapes is reproducible despite the noise inherent in the underlying morphogenetic processes. However, how these morphogenetic processes work together to achieve this reproducibility remains unclear. Here, we ask how this reproducibility is achieved by evolving complex morphologies in a multi-scale, computational model. Each morphology consists of a population of cells on a two-dimensional grid using the Cellular Potts Model framework. Each cell contains a genome that encodes a gene regulatory network, morphogens for cell-cell signalling, and proteins that determine cell behaviours. By repeatedly simulating our model with different initial conditions under selection for shape complexity, we obtained a “zoo” of evolved morphologies. We find that these evolved, complex morphologies are reproducible in a sizeable fraction of simulations, despite no direct selection for reproducibility. We show that high reproducibility is caused by spatially segregating moving cells that “shape” morphologies from stationary cells that “maintain” morphologies during morphogenesis. Strikingly, most highly reproducible morphologies also evolved cell differentiation, where proliferative, moving progenitor cells irreversibly differentiate into non-dividing, stationary differentiated cells at tissue boundaries. These results suggest that cell differentiation observed in natural development plays a fundamental role in morphogenesis in addition to the production of specialised cell types. This previously unrecognised role of cell differentiation has major implications for our understanding of how morphologies are generated and regenerated.

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25.
arXiv (quant-ph) 2026-06-17

Quantum-HPC Software Stacks and the openQSE Reference Architecture: A Survey

作者:
Amir Shehata↗Brian Austin↗Tom Beck↗Lukas Burgholzer↗Alex Chernoguzov↗Spencer Churchill↗Andrea Delgado↗Yasuko Eckert↗Jeffery Heckey↗Kevin Kissell↗Katherine Klymko↗Josh Moles↗…

arXiv:2604.20912v2 Announce Type: replace Abstract: Quantum resources are increasingly integrated into high-performance computing (HPC) and cloud environments, but quantum high-performance computing (QHPC) software stacks remain isolated, often proprietary, full-stack solutions lacking common interfaces across runtime, resource management, orchestration, and execution layers. This paper analyzes nine production QHPC stacks and identifies common design patterns and emerging requirements, covering deployment models, application interaction patterns, SDK support, and readiness for fault-tolerant operation. The survey exposes consistent needs in runtime abstraction, resource management, interconnect semantics, and observability. Based on these findings, we propose the open quantum-HPC software ecosystem ( openQSE) reference architecture as a first step toward unifying the state-of-the-practice. openQSE defines a set of layer boundaries that allow different implementations to interoperate while preserving deployment flexibility, and is structured to support both current noisy intermediate-scale quantum (NISQ) workloads and future fault-tolerant quantum computing (FTQC) systems without changes to upper-layer application interfaces.

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