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

Weakly Supervised Segmentation as Semantic-Based Regularization

作者:
Stefano Colamonaco↗Andrei-Bogdan Florea↗Jaron Maene↗

Weakly supervised semantic segmentation (WSSS) trains dense pixel-level segmentation models from partial or coarse annotations such as bounding boxes, scribbles, or image-level tags. While recent work leverages foundation models such as the Segment Anything Model (SAM) to generate pseudo-labels, these approaches typically depend on heuristic prompt choices and offer limited ways to incorporate prior knowledge or heterogeneous labels. We address this gap by taking a neurosymbolic perspective: integrating differentiable fuzzy logic with deep segmentation models. Weak annotations and domain-specific priors are unified as continuous logical constraints that fine-tune SAM under weak supervision. The refined foundation model then produces improved pseudo-labels, from which we train a second-stage prompt-free segmentation model. Experiments on Pascal VOC 2012 and the REFUGE2 optic disc/cup segmentation dataset show that our logic-guided fine-tuning yields higher-quality pseudo-labels, leading to state-of-the-art segmentation accuracy that often exceeds densely supervised baselines.

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03.
arXiv (CS.AI) 2026-06-19

Exit-and-Join Dynamics for Decentralized Coalition Formation

作者:
Quanyan Zhu↗

arXiv:2606.19683v1 Announce Type: new Abstract: This paper studies coalition formation as a decentralized dynamical process driven by unilateral exit-and-join decisions. Agents evaluate local moves using the Aumann-Dreze value, so payoffs are computed within the agent's current coalition rather than through a globally negotiated coalition structure. The resulting model links cooperative payoff allocation with noncooperative best-response behavior: a terminal partition is precisely a coalition structure with no admissible, individually profitable exit-and-join deviation. We establish equilibrium characterizations, identify conditions under which the dynamics admit scalar Lyapunov or exact-potential representations, and analyze how switching and acceptance costs shape local stability. Numerical experiments test finite-time stabilization, cost sensitivity, and a special convex-game benchmark.

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04.
bioRxiv (Bioinfo) 2026-06-08

TRACEY: an updated resource for SNARE protein domain annotation with improved HMMs and expanded sequence coverage

作者:
Pulido-Quetglas↗Fasshauer↗

Motivation: SNARE proteins catalyse membrane fusion across the eukaryotic endomembrane system, from synaptic vesicle exocytosis to intracellular trafficking, endosomal and vacuolar transport, and autophagy, and their accurate domain annotation depends on the quality of profile models and the sequence diversity behind them. The original SNARE domain classification predates the recent expansion of eukaryotic sequence data, leaving its HMM profiles and subgroup coverage unable to resolve divergent and lineage-specific paralogs. Results: We present an updated release of TRACEY built on a resynchronized, non-redundant collection of 18,915 curated SNARE proteins spanning 1,188 species, together with a consolidated set of 83 HMM profiles, including 43 models for newly defined subgroups, reconstructed through an iterative, mixture-model-driven procedure. In direct comparison with the legacy models, at least ~75% of sequences in every overlapping group scored better with the new HMMs, indicating systematic gains in domain detection. A redesigned web interface adds multiparameter querying, FASTA download, and direct scanning of user-submitted sequences against the curated profiles. Availability and implementation: TRACEY is freely available at https://tracey.unil.ch.

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

DroneShield-AI: A Multi-Modal Sensor Fusion Framework for Real-Time Autonomous Drone Threat Detection, Behavioral Intent Classification, and Swarm Intelligence in Contested Airspace

作者:
Marius Bayizere↗

Unmanned Aerial Vehicle (UAV) threats have emerged as a defining security challenge of the 21st century. This paper presents DroneShield-AI, a unified open framework integrating six processing layers: RF signal classification, acoustic motor-signature detection, YOLOv8-based visual detection, evidence-weighted sensor fusion, a Behavioral Intent Classification Engine (BICE), and a Graph Neural Network Swarm Intelligence Module (GNN-SIM). BICE introduces the first systematic six-class threat taxonomy for drone flight patterns, enabling predictive operator alerts with a 30-second advance-warning horizon. GNN-SIM is the first open framework for adversarial multi-drone formation analysis using Graph Attention Networks. Evaluated on three publicly available real-world datasets, the fused pipeline achieves 96.1% detection accuracy, 3.2% false alarm rate, AUC-ROC: 0.981, and 142ms end-to-end latency on commodity CPU-class hardware at approximately $500-$780 USD total system cost. All code, model weights, and simulation datasets are publicly released at submission.

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

Certifying Quantum Optimization and Circuit Cutting by Using Quantum-Classical Moment Duality

作者:
Ammar Daskin↗

arXiv:2606.23727v1 Announce Type: new Abstract: We establish a direct quantum-classical duality based on the degree-$2$ Sum-of-Squares (SoS) semidefinite programming cone: the matrix of two-qubit Pauli-$Z$ correlation functions obtained from any quantum state $\rho$ is automatically a feasible point of the classical Goemans-Williamson (GW) relaxation. This observation provides a universal ``safety net'' for quantum optimization algorithms: applying GW random hyperplane rounding to the quantum-driven moment matrix yields a certified expected cut value $\mathbb{E}[\mathrm{Cut}] \ge \alpha_{\mathrm{GW}}\langle\mathcal{H}\rangle_\rho$, valid for every state produced by variational algorithms such as QAOA or the Variational Quantum Power Method (VQPM), regardless of convergence quality. We further show that the same moment matrix reveals the tensor-product structure of the underlying unitary circuit, enabling a polynomial-time, correlation-based circuit cutting procedure with rigorous error bounds. The framework is validated numerically on Max-Cut instances for variational quantum algorithms and on random states for circuit cutting, demonstrating that the cheap two-point correlation data are sufficient to locate near-optimal bipartitions and that the theoretical error bounds hold in practice.

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07.
arXiv (CS.CL) 2026-06-19

Exposing the Unsaid: Visualizing Hidden LLM Bias through Stochastic Path Aggregation

作者:
Matteo Pelossi↗Rita Sevastjanova↗Thilo Spinner↗Mennatallah El-Assady↗

Large Language Models (LLMs) exhibit representational and syntactic biases that are difficult to evaluate due to the stochastic nature of text generation. Standard auditing methods rely on a single output inspection or static automated metrics. These approaches obscure the underlying probability distributions and fail to capture biases hidden in lower-probability generation branches. This paper introduces TreeTracer, a visual analytics tool designed to evaluate LLM bias through aggregated comparison. Using a systematic perturbation analysis pipeline, the tool replaces ontology-defined terms in each input prompt, aggregates hundreds of stochastic generations into a syntax-aligned hierarchical structure, and then performs classification-aware node merging with an auxiliary language model. The resulting structure is visualized through a custom Sankey diagram. By juxtaposing two ontology-driven trees, the workspace enables direct comparison between semantic contexts and supports systematic bias detection. Because any visualization reflects only a subset of the model's learned behavior, the system further applies contrastive inference to compute and directly display counterfactual token probabilities across contexts, reducing the risk of misinterpreting the presence of bias. We validate the workspace through case studies comparing an unaligned baseline model GPT-2 XL against the constitutionally aligned Apertus models. The visual aggregation successfully exposes hidden representational harms, such as counterfactual pronoun suppression and conversational marginalization of individuals. A preliminary user study confirms that the aggregated comparative interface reduces cognitive load and effectively supports analysts in detecting systemic biases.

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08.
arXiv (quant-ph) 2026-06-24

Wavelet Matrix Product States for Quantum Fields

作者:
Molly Kaplan↗Antoine Tilloy↗

arXiv:2606.23823v1 Announce Type: new Abstract: We introduce a variational method to solve continuum quantum models with discrete tensor network techniques. The method leverages wavelet matrix product states (wMPS): matrix product states built on top of sufficiently regular ($N\geq 6$) Daubechies scaling functions. These states live in the continuum field theory Fock space, have finite energy density, and can be optimized with standard algorithms, without restriction to free theories. Further, exploiting the multi-resolution analysis built into wavelets, and its quantum circuit description, we can iteratively refine wMPS to obtain accurate approximations at arbitrarily fine length-scales. We showcase the efficiency of the method on the Lieb-Liniger model, computing energy density and correlation functions.

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

FragFuse: Bypassing Access Control of Large Language Model Agents via Memory-Based Query Fragmentation and Fusion

作者:
Zixin Rao↗Wentian Zhu↗Chan Aristella Lu↗Zhaorun Chen↗Wei Niu↗Le Guan↗Bo Li↗Zhen Xiang↗

arXiv:2606.15609v1 Announce Type: cross Abstract: Large language model (LLM) agents increasingly rely on long-term memory to support complex task execution, user personalization, and domain adaptation. Meanwhile, emerging access-control mechanisms for LLM agents are being explored to block policy-violating requests and prevent misuse. We reveal a novel attack surface arising from agent memory operations: prohibited content that would trigger access control can be fragmented across interactions, stored in long-term memory in benign-appearing form, and later reconstructed through memory retrieval without appearing explicitly in the final user query. We propose FragFuse, the first attack that enables unprivileged users to bypass agent access control by exploiting this temporal channel introduced by long-term memory. FragFuse operates in three stages: (1) identifying rejection-responsive fragments via black-box adaptive querying with fragment masking; (2) injecting these fragments into memory using marker carrier queries; and (3) retrieving and fusing the stored fragments through a follow-up attack query. Although FragFuse can be instantiated manually for individual agents, we further develop a surrogate-based optimization scheme that tunes fusion instructions and marker designs, enabling automated attack generation without violating the attacker's threat-model assumptions. We evaluate FragFuse across four representative agent settings and task domains, covering three state-of-the-art agent access-control mechanisms. FragFuse achieves an average bypass success rate of 86.3% and an average end-to-end harmful task success rate of 41.1% across all settings, with only 4.4% average task-success degradation compared with configurations without access control. We also show that alternative defenses, including state-of-the-art prompt-injection detectors and perplexity detectors, do not effectively address this attack.

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10.
arXiv (math.PR) 2026-06-24

History estimation in random recursive trees: Pointwise approach via iterated Jordan centralities

作者:
Johannes B\"aumler↗Simon Briend↗Joost Jorritsma↗

arXiv:2606.24465v1 Announce Type: new Abstract: We study the problem of estimating the arrival times of vertices in a uniform random recursive tree from its unlabeled structure. We adopt a pointwise perspective and analyze the distribution of the relative estimation error, and derive tail bounds that are uniform in both the vertex and the tree size. For the ranking induced by Jordan centrality, the probability that the estimate exceeds the true arrival time by a factor $S$ decays on the order of $1/S$, while the probability of underestimating the arrival time by a factor $1/S$ decays exponentially in $S$. We introduce a refined centrality measure whose overestimation tail decays on the order of $(\log S)/S^{2}$, at the cost of a heavier lower tail of order $1/S^{2}$. These results reveal a tradeoff between upper- and lower-tail performance in arrival-time estimation that is invisible to the previously studied risk functional. Nevertheless, the refined centrality measure attains the optimal order of the risk for all its parameter values.

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

Diffusion Offline Reinforcement Learning for Fair and Energy-Efficient UAV-Assisted Wireless Networks

作者:
Eslam Eldeeb↗Hirley Alves↗

arXiv:2606.16331v1 Announce Type: new Abstract: The integration of generative artificial intelligence with wireless communication and signal processing systems has opened new avenues for intelligent, data-driven decision-making in future 6G networks. This work proposes a diffusion soft actor-critic (Diffusion-SAC) approach that leverages offline reinforcement learning (RL) enhanced by denoising diffusion probabilistic models (DDPMs) to optimize trajectory and scheduling control in unmanned aerial vehicle (UAV) networks. While offline RL methods, such as conservative Q-learning (CQL), can learn from static datasets, they often struggle to generalize in low-data or dynamic conditions. To address this, we combine the robustness of CQL with the generative power of diffusion models, enabling expressive and signal-aware policy learning that generalizes beyond behavior policies. Applied to a UAV-assisted wireless network, the proposed framework minimizes transmission energy and improves fairness among devices. Simulations show that Diffusion-SAC outperforms standard offline RL baselines, achieving more stable convergence and higher rewards even with limited datasets. The method enhances data efficiency, reduces energy consumption, and increases throughput by more than 35 % compared to existing algorithms, demonstrating its potential for robust policy learning in next-generation wireless control systems.

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

JEDEL: Zero-Shot DNA-Encoded Library Design for Early-Stage Drug Discovery

作者:
Zygimantas Jocys↗Zhanxing Zhu↗Henriette M. G. Willems↗Katayoun Farrahi↗

arXiv:2606.23745v1 Announce Type: cross Abstract: We present JEDEL, a framework for generating synthesis-ready DNA-encoded libraries (DELs) directly from three-dimensional pharmacophore representations of active ligands. JEDEL is the first model to map pharmacophore interaction patterns to actionable, scalable synthesis instructions, enabling the design of targeted libraries comprising potentially millions of molecules. Unlike existing generative approaches that produce virtual compounds requiring downstream synthesis planning, JEDEL operates within the space of purchasable building blocks and validated reactions, ensuring that every output is experimentally realizable by construction. JEDEL learns a predictive alignment between pharmacophore geometry and molecular structure and decodes this into combinatorial synthesis routes at scale. Across 18 protein targets, it generates focused libraries that outperform random and diversity-based baselines in predicted binding affinity, pharmacophore recovery, and sample efficiency, without target-specific retraining. JEDEL enables a shift from virtual molecule generation to experimentally deployable library design.

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13.
arXiv (CS.LG) 2026-06-12

Crossing the Validation Crisis: Cross-Validation Reduces Benchmarking Variance Surprisingly Well

作者:
C\'elestin Eve↗Ga\"el Varoquaux↗Thomas Moreau↗

arXiv:2606.12552v1 Announce Type: new Abstract: Modern machine learning progresses through empirical work, benchmarking new methods to evaluate relative performance. However, the statistical variability inherent to evaluation - exacerbated by the stochastic nature of many algorithms - often makes performance estimation unreliable due to the limited test samples available, leading to a validation crisis in which genuine advances are difficult to discern. In this work, we show that cross-validation improves markedly confidence when evaluating and comparing learning algorithm performances. We introduce the concept of sample gain, which quantifies the virtual data augmentation achieved by using multiple cross-validation splits to reduce benchmarking variance. Experiments on both synthetic and real-world datasets (histopathologic scans and NLP fine-tuning) demonstrate that multiple splits can substantially improve the reliability and stability of performance estimates, with diminishing returns often setting in later than expected. We also introduce a procedure to dynamically early-stop cross-validation by estimating from the first few folds if subsequent folds will bring large sample gains. Our findings highlight the value of pushing cross-validation on available samples to achieve robust and reliable benchmarking.

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15.
medRxiv (Medicine) 2026-06-20

EpiLink: a simulation-based compatibility model for genomic transmission clustering in infectious disease surveillance

作者:
Arthur↗Banks↗C. J↗Kao↗R. R↗

Identifying recently linked infections from pathogen genome sequences is central to infectious disease surveillance, yet many clustering approaches rely on fixed genetic distance thresholds whose relationship to transmission is often unclear. This limitation is especially important in rapidly growing outbreaks and superspreading events, where many cases may be sampled close together in time and share little genetic variation, making true transmission links difficult to distinguish from other closely related infections. Supervised models can improve discrimination, but they require labelled transmission data that are rarely available during outbreak response. We developed EpiLink, a threshold-free method that estimates whether two cases are compatible with recent transmission. Here, compatibility means how well the observed genetic distance and sampling-time difference between two cases fit what would be expected if they were linked by defined recent transmission scenarios. EpiLink simulates plausible recent transmission histories while accounting for uncertainty in infection timing, testing delay, and mutation accumulation, then assigns higher scores to pairs whose observed differences are typical of those simulations. EpiLink was evaluated using both synthetic and empirical SARS-CoV-2 outbreak data from the 2020 Boston epidemic. Two EpiLink variants were compared to a logistic regression model trained on labelled transmission data. One EpiLink variant assumed deterministic mutation accumulation, with genetic differences proportional to elapsed evolutionary time; the other accounted for stochasticity by sampling mutation counts from a Poisson distribution. The logistic regression model performed better at distinguishing linked from unlinked pairs, but EpiLink achieved comparable clustering accuracy. In the Boston data, EpiLink recovered clusters enriched for documented conference and skilled nursing facility outbreaks. EpiLink thus provides an interpretable, simulation-based approach for identifying recent transmission clusters when fixed thresholds are difficult to justify and labelled transmission data are unavailable.

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

From Awareness to Action: Understanding and Overcoming the Research-Practice Gap in Algorithmic Fairness for Public Health

作者:
Sara Altamirano↗Tijs Portegies↗Sennay Ghebreab↗

arXiv:2606.11214v1 Announce Type: cross Abstract: Algorithmic fairness is essential for responsible ML-driven public health research, yet its practical implementation remains limited. To investigate this awareness-action gap, we conducted a sequential mixed-methods study comprising expert interviews, an online survey, and systematic mapping. The expert interviews informed the design of the survey, which in turn revealed fragmented definitions of fairness, limited training and guidance, reliance on external sources, and rare use of formal assessment, mitigation, or monitoring. These findings were subsequently mapped onto three established research-practice gap lenses: the Knowledge-Practice Gap, the Knowledge-to-Action Cycle, and the Knowing-Doing Gap, each offering complementary perspectives. Building on this synthesis, we introduce the Fairness-to-Action framework, which integrates methodological, organizational, and systemic dimensions to identify where translation of algorithmic fairness knowledge stalls. Our analysis shows that fairness remains weakly institutionalized, translation mechanisms are externally driven, and system-level priorities continue to emphasize accuracy over fairness. These insights suggest critical leverage points for advancing safe, fair, and ethical ML-driven public health research practice.

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17.
arXiv (quant-ph) 2026-06-15

Multiple-time Quantum Imaginary Time Evolution

作者:
Julio Del Castillo↗Mats Granath↗Evert van Nieuwenburg↗

arXiv:2512.10875v2 Announce Type: replace Abstract: Quantum Imaginary-Time Evolution (QITE) is a powerful method for preparing ground states on quantum hardware. However, executing QITE has costly measurement budgets for general Hamiltonians. Both fidelity and computational cost are strongly dependent on the definition of suitable local domains and Hamiltonian partitions. In this work, we introduce the Multiple-Time QITE algorithm (MT-QITE). We show how using more than one imaginary time substantially improves the fidelity of the resulting ground state as well as the measurement overhead with respect to the previously published QITE algorithm, while preserving its deterministic character and its independence from ad hoc ansatze. Moreover, unlike QITE and other QITE-based algorithms, MT-QITE is parallelizable, and we show that even in Hamiltonians with non-local interactions, partitioning may entail a computational advantage.

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

Adjusted Cup-Product Neural Layer

作者:
Snigdha Chandan Khilar↗

arXiv:2606.13568v1 Announce Type: new Abstract: Many important observables in physics and geometry are cup products of cochains. The adjusted cup product neural layer has been introduced in this paper. It is a neural primitive that hard wires the cup product with an adjustment term from higher gauge theory. This creates a readout that is gauge invariant by design. Their main theoretical result shows that on a closed cycle the output relies entirely on the adjustment coefficient. Setting this coefficient to zero removes the output completely regardless of other parameters. Thus the adjustment is the only source of gauge invariant signal. They prove this observable is a nonzero quadratic form and is exactly invariant under one and two gauge transformations.

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

Open-Vocabulary BEV Segmentation with 3D-Aware Geometric Constraints

作者:
Hojun Choi↗Seulbin Hwang↗Dae Jung Kim↗Kisung Kim↗Hyunjung Shim↗Jinhan Lee↗

Bird's-eye view (BEV) perception fuses multi-camera images into a unified top-down representation for autonomous driving. Despite recent progress, state-of-the-art methods remain confined to closed-set scenarios, making them vulnerable to unpredictable real-world environments. In this work, we introduce open-vocabulary BEV segmentation (OVBS), which leverages vision-language models (VLMs) to recognize categories beyond the training set while maintaining precise BEV perception and real-time efficiency. A key challenge in OVBS lies in the 3D geometric inconsistency inherent in the ill-posed lifting of 2D VLM semantics into BEV. To address this, we propose OVBEVSeg, a geometry-aware OVBS framework that enhances efficient Gaussian splatting (GS)-based unprojection by leveraging robust 3D geometric constraints across three progressive stages: (1) 2D-to-BEV pseudo-labeling via reliable 3D projection for OV generalization; (2) joint 2D-BEV per-scene optimization with BEV structural constraints for 3D geometric consistency; and (3) 3D geometric distillation for online efficiency. On the nuScenes dataset, OVBEVSeg achieves state-of-the-art performance, outperforming closed-set methods by 15.3 mIoU on unseen categories. Remarkably, even with no novel-class ground-truth labels, it remains competitive with self- and semi-supervised baselines trained with up to 40% of ground-truth annotations. Furthermore, it achieves 2.5x faster inference with only 0.22x the memory consumption of projection-based methods. Project page: https://hchoi256.github.io/projects/ovbevseg/.

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20.
arXiv (CS.AI) 2026-06-15

An integrated interpretable control effectiveness learning and nonlinear control allocation methodology for overactuated aircrafts

作者:
Umut Demir↗Aamir Ahmad↗Walter Fichter↗

arXiv:2606.13794v1 Announce Type: cross Abstract: Nonlinear dynamics and the strong couplings that arise between multiple effectors undermine the assumptions behind conventional, linear control allocation techniques. When flight enters regimes where nonlinear effects dominate, linear allocators exhibit reduced accuracy due to increased model mismatch, which subsequently degrades performance and robustness of the flight control system. High fidelity onboard models and black box data driven approaches can recover accuracy across the flight envelope, but respectively impose computational burdens prohibitive for real time allocation and sacrifice the interpretability required for verification and fault diagnosis. This paper addresses these limitations by learning an explicit, physics constrained analytical model of the control effectiveness mapping from representative flight data using Sparse Identification of Nonlinear Dynamics. The resulting mapping is compact, interpretable, and admits analytical derivatives, enabling efficient computation within nonlinear solvers that additionally incorporate actuator dynamics, without requiring an onboard model. An online adaptation mechanism monitors prediction residuals and refreshes the model when significant plant changes are detected, providing graceful reconfiguration under actuator failures and varying operating conditions. The methodology is evaluated on a high fidelity nonlinear benchmark aircraft across a range of aggressive maneuvers, achieving accuracy comparable to a full nonlinear onboard model while substantially reducing computational cost relative to established baselines.

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21.
arXiv (CS.AI) 2026-06-12

HybridCodeAuthorship: A Benchmark Dataset for Line-Level Code Authorship Detection

作者:
Luke Patterson↗Li Wang↗Adam Faulkner↗

arXiv:2606.12620v1 Announce Type: cross Abstract: Thanks to the rapid adoption of AI code assistants powered by large language models (LLMs), industry codebases are, increasingly, a hybrid of AI- and human-authored code. For risk management and productivity analysis purposes, it is crucial to enable fine-grained location detection of AI-generated code. To develop algorithms for this task, quality benchmarks are needed to assess performance. However, existing benchmarks tend to comprise academic, LeetCode-style problems and presume a code snippet is either completely human-authored or completely AI-authored, which is not reflective of the diverse intents and styles of industry codebases utilizing AI code assistants. To fill these gaps, we introduce HybridCodeAuthorship, a novel benchmark of Python code files with interleaved human- and AI-authored lines of code to simulate authentic utilization of AI code assistants. In this paper, we first present our dataset construction pipeline, which leverages CodeSearchNet, a massive collection of links to open sourced repositories on GitHub. We then benchmark the performance of two state-of-the-art AI-generated code detection algorithms at both the line- and chunk-level. Experimental results demonstrate that HybridCodeAuthorship is a challenging benchmark with a top-scoring algorithm, AIGCode Detector, obtaining a highest F1 score of 0.48 and 0.56 on chunk-level and line-level code detection tasks, respectively.

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

XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models

作者:
Nofit Segal↗Mingda Li↗Benjamin Kurt Miller↗Rafael G\'omez-Bombarelli↗

arXiv:2606.14003v1 Announce Type: cross Abstract: Determining the crystal structure of a material from its powder X-ray diffraction (PXRD) pattern is a central challenge in materials science. PXRD is an accessible and widely used characterization technique, yet recovering the atomic structure from diffraction data requires solving an underdetermined inverse problem due to the loss of phase information. Generative modeling can provide a prior over atomic structure and learn the mapping from PXRD patterns to crystal structures via simulated structure-spectrum pairs. We present XRDiff, a diffusion model that recovers crystal structures from PXRD given either the stoichiometry or, in a more challenging setting, the elemental constituents and total number of atoms in the unit cell. We evaluate on datasets where each stoichiometry has multiple polymorphs and all polymorphs of a given composition are held out together, ensuring that high performance reflects genuine use of the diffraction signal. XRDiff achieves strong structure recovery rates on simulated benchmarks, indicating that the model learns a spectrum-to-structure mapping precise enough to differentiate between polymorphs. To address generalization to experimental data, we compare a full-spectrum encoding against an encoding based on peak descriptors. The peak-based encoding generalizes substantially better, outperforming even a model trained on full spectra with augmentations fitted to the experimental noise distribution. These results demonstrate that representations robust to the noise and artifacts present in real-world PXRD offer a practical and scalable path toward closing the simulation-to-experiment gap, enabling zero-shot crystal structure solution from experimental PXRD with full or partial chemical composition input.

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23.
arXiv (math.PR) 2026-06-19

Power-law hypothesis and (un)fairness of PageRank on undirected multi-type PAMs

作者:
Christian Borgs↗Florian Henning↗Remco van der Hofstad↗Nelly Litvak↗

arXiv:2606.19583v1 Announce Type: new Abstract: The preferential attachment model (PAM) describes the sequential growth of a network based on the "rich-get-richer" principle. Several versions of it have become established for modeling, e.g., citation networks, capturing a power-law degree distribution. Directed versions of the preferential attachment model where the edges are directed from the new to the old vertices have been the subject of extensive research. They have been shown to exhibit remarkable properties such as heavier tails for the limiting graph-normalized PageRank than for the in-degrees. By contrast, for the undirected version, we recently showed that PageRank has similar tails as the degree. In the present paper, we discuss the PageRank asymptotics for a multi-type version of the undirected PAM (here vertices have different colors), complementing previous results of Antunes, Bhamidi, Banerjee and Pipiras on the asymptotics of PageRank on similar directed multi-type or colored PAMs. Our studies are motivated by the aim to go beyond the rigid rule of edge orientation in directed preferential attachment models. As the main result, for the case of a finite set of colors, we show that the power-law hypothesis for PageRank is fulfilled also for the colored undirected PAM, where, by contrast to the directed case, the power-law exponent is color-dependent for some choices of the initial color distribution and the attractiveness function. For the specific case of a two-type model, we discuss implications of our results on fairness in sampling underrepresented nodes from the network.

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24.
arXiv (CS.LG) 2026-06-17

Monotonic Kolmogorov-Arnold Networks: A Theoretical and Empirical Study of Monotonicity as an Inductive Bias

作者:
Mikhail Krasnov↗Carolina Fortuna↗Bla\v{z} Bertalani\v{c}↗

arXiv:2606.17886v1 Announce Type: new Abstract: Monotonicity has been a long-running architectural inductive bias for neural networks, motivated by tabular, scientific, and economic settings where outputs are known to respond monotonically to certain inputs. Existing approaches are MLP- or flow-based and lack per-edge functional transparency; the only Kolmogorov–Arnold Network (KAN) variant with monotonicity, MonoKAN, enforces the constraint only on a restricted parameter subset and requires a projection-style training procedure. We close this gap with MKAN, a KAN with hard monotonicity guaranteed for all parameter values via exponential reparameterization of B-spline coefficients, positive edge weights, and a monotone base activation. Training reduces to standard unconstrained gradient descent. Our headline theoretical contribution is a representation-cost theorem: any $C^K, K >0$ feature extractor inducing a ball-shaped semantic-neighborhood partition admits a monotone realization of the equivalent neighborhood structure at $N' = N^* + k \le 2N^*$, where $k$ is the number of non-monotone coordinates of the original. The bound is architecture-agnostic and gives a principled sizing rule for monotone encoders. Empirically, MKAN is competitive with state-of-the-art monotone NNs on the SMM/ICML-2024 benchmark while being the only method that combines hard unconstrained monotonicity with KAN's per-edge functional transparency; the $2N^*$ prediction is validated in a self-supervised feature-size sweep on four real datasets, and on a controlled monotone-generative dataset MKAN recovers ground-truth factors with substantially higher Spearman alignment than KAN, MLP, and linear baselines.

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

PT-WNO: Point Transformer with Wavelet Neural Operator for 3D Point Cloud Semantic Segmentation

作者:
Nhut Le↗Maryam Rahnemoonfar↗

Point cloud semantic segmentation requires architectures that capture both fine-grained local geometry and broad global scene structure. Transformer-based networks have demonstrated strong performance by focusing on detailed local feature aggregation; however, global context is conveyed primarily through skip connections across encoder-decoder stages, which we argue is insufficient for full scene understanding. We hypothesize that augmenting skip connections with a learnable global feature extraction module allows the network to acquire scene-level knowledge before descending into local detail, leading to richer and more contextually grounded representations. To this end, we propose Point Transformer with Wavelet Neural Operato (PT-WNO), which integrates a shared Wavelet Neural Operator (WNO) branch alongside the skip connections of a point cloud transformer backbone. At each encoder-decoder transition, point features are projected onto a dense 3D volumetric grid where the WNO captures multi-scale global spectral context through learnable wavelet decomposition and reconstruction. These global features are fused back into the network via lightweight adapters, complementing rather than replacing the existing skip connections. Experiments on four large-scale 3D point cloud benchmarks demonstrate the effectiveness of PT-WNO. On S3DIS (Area 5), PT-WNO achieves 71.59% mIoU, outperforming the Point Transformer v3 (PTv3) baseline by +1.03 points. On DALES it achieves 81.05% mIoU (+1.47 over the baseline). On ScanNet~v2, PT-WNO obtains 76.19% mIoU, remaining competitive with the baseline (76.36%).

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