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01.
arXiv (CS.CV) 2026-06-16

Token-Level Entropy Reveals Demographic Disparities in Language Models

We ask whether demographic identity, signaled by a name alone, systematically reshapes the generative distribution of a language model. Measuring full-vocabulary Shannon entropy at temperature zero across six open-weight base models and 5,760 implicit sentence-completion prompts (e.g., "Tanisha walked into the office on a Monday morning and"), we find that Black-associated names produce higher first-token entropy than White-associated names across all six architectures - opposite to the output-level homogeneity bias documented under explicit demographic prompting (Lee et al., 2024) - and Black-associated names always produce greater entropy above identity-neutral baselines than White-associated names ($\Delta\Delta > 0$ in all six models). Women-associated names co-occur with lower first-token entropy (DL-pooled $\hat\beta = -0.041, p = .019$) and more homogeneous outputs ($\hat\alpha = +0.024, p < .001$) than men-associated names - a pattern convergent with homogeneity bias; race and gender effects are additive. Instruction tuning does not attenuate the race gap (matched-format DL-pooled $\hat{\beta}=+0.153$). Running the same templates with explicit group labels instead of names yields null race effects in 10 of 12 models where implicit probing is significant - establishing that probing methodology is a primary determinant of which distributional structure is recovered.

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

Provable Recovery of Locally Important Signed Features and Interactions from Random Forest

arXiv:2512.11081v2 Announce Type: replace-cross Abstract: Feature and Interaction Importance (FII) methods are essential in supervised learning for assessing the relevance of input variables and their interactions in complex prediction models. In many domains, such as personalized medicine, local interpretations for individual predictions are often required, rather than global scores summarizing overall feature importance. Random Forests (RFs) are widely used in these settings, and existing interpretability methods typically exploit tree structures and split statistics to provide model-specific insights. However, theoretical understanding of local FII methods for RF remains limited, making it unclear how to interpret high importance scores for individual predictions. We propose a novel, local, model-specific FII method that identifies frequent co-occurrences of features along decision paths, combining global patterns with those observed on paths specific to a given test point. We prove that our method consistently recovers the true local signal features and their interactions under a Locally Spike Sparse (LSS) model and also identifies whether large or small feature values drive a prediction. We illustrate the usefulness of our method and theoretical results through simulation studies and a real-world data example.

03.
arXiv (math.PR) 2026-06-16

Balanced affine Motzkin paths: Pearson geometry and global endpoint asymptotics

arXiv:2601.17634v2 Announce Type: replace Abstract: We study endpoint distributions of balanced affine weighted Motzkin paths. In the balanced case, the generating-function equation has Pearson-type characteristic geometry. We show that this geometry controls the terminal-height law globally: the characteristic escape time determines the limiting cumulant generating function, the large-deviation rate function, and the ray-scale asymptotics. Thus the usual Gaussian window is only the local quadratic approximation to a global Pearson-driven profile. For finite sizes, we prove a uniform Daniels saddlepoint approximation in the one-dominant-singularity regimes and identify the exceptional antipodal case requiring a lattice/interference correction.

04.
arXiv (CS.LG) 2026-06-16

Smoothness Errors in Dynamics Models and How to Avoid Them

arXiv:2602.05352v3 Announce Type: replace Abstract: Modern neural networks have shown promise for solving partial differential equations over surfaces, often by discretizing the surface as a mesh and learning with a mesh-aware graph neural network. However, graph neural networks suffer from oversmoothing, where a node's features become increasingly similar to those of its neighbors. Unitary graph convolutions, which are mathematically constrained to preserve smoothness, have been proposed to address this issue. Despite this, in many physical systems, such as diffusion processes, smoothness naturally increases and unitarity may be overconstraining. In this paper, we systematically study the smoothing effects of different GNNs for dynamics modeling and prove that unitary convolutions hurt performance for such tasks. We propose relaxed unitary convolutions that balance smoothness preservation with the natural smoothing required for physical systems. We also generalize unitary and relaxed unitary convolutions from graphs to meshes. In experiments on PDEs such as the heat and wave equations over complex meshes and on weather forecasting, we find that our method outperforms several strong baselines, including mesh-aware transformers and equivariant neural networks.

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

Adaptive Identification and Modeling of Clinical Pathways with Process Mining

arXiv:2512.03787v2 Announce Type: replace Abstract: Clinical pathways are specialized healthcare plans that model patient treatment procedures. They are developed to provide criteria-based progression and standardize patient treatment, thereby improving care, reducing resource use, and accelerating patient recovery. However, manual modeling of these pathways based on clinical guidelines and domain expertise is difficult and may not reflect the actual best practices for different variations or combinations of diseases. We propose a two-phase modeling method using process mining, which extends the knowledge base of clinical pathways by leveraging conformance checking diagnostics. In the first phase, historical data of a given disease is collected to capture treatment in the form of a process model. In the second phase, new data is compared against the reference model to verify conformance. Based on the conformance checking results, the knowledge base can be expanded with more specific models tailored to new variants or disease combinations. We demonstrate our approach using Synthea, a benchmark dataset simulating patient treatments for SARS-CoV-2 infections with varying COVID-19 complications. The results show that our method enables expanding the knowledge base of clinical pathways with sufficient precision, peaking to 95.62% AUC while maintaining an arc-degree simplicity of 67.11%.

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

When Renormalisation Remembers: UV/IR Mixing as an Entanglement Bridge

作者:

arXiv:2606.17147v1 Announce Type: cross Abstract: Renormalisation is traditionally understood to be a Wilsonian memoryless process in which ultraviolet (UV) degrees of freedom gradually decouple, leaving an autonomous infrared (IR) description. However this need not be the case: in UV/IR mixed theories correlations between widely separated scales can persist. In this work I recast UV/IR mixing as a Hilbert-space phenomenon, realised as correlations across renormalisation scales. This formulation is implemented using the Born-Reciprocal Tensor Network (BRTN), a new configuration of tensor network that is globally symmetric under phase-space reciprocity. On this network I prepare the vacuum and reproduce the expected radiative corrections. The resulting renormalisation geometry exhibits memory, with a bridge linking reciprocal representations of IR physics, whose cross-bridge entanglement provides a precise criterion for the viability of an effective description. I analyse when this criterion is met, and show that there is a large-volume limit, with the fundamental scale held fixed, in which the obstruction to a local description scales away: Wilsonian behaviour is restored and renormalisation forgets. The BRTN therefore provides a concrete and calculable platform for UV/IR mixing.

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

READER: Robust Evidence-based Authorship Decoding via Extracted Representations

arXiv:2606.10794v2 Announce Type: replace Abstract: As agentic applications increasingly route user tasks through official and third-party LLM APIs, provenance becomes an operational question: which model generated a given black-box response? We study Dynamic Black-Box LLM Provenance: identifying the source LLM from generations elicited by query-varying, non-predefined prompts rather than a fixed input set or benchmark suite. This setting is difficult because prompt semantics dominate the text, while model-specific authorship traces are weak and inconsistent at the surface level. We introduce READER (Robust Evidence-based Authorship Decoding via Extracted Representations), a lightweight provenance framework that treats a frozen proxy LLM as a reader of hidden authorship evidence. READER maps black-box outputs into proxy activation space, temporally filters token states within each response, and performs Bayesian Evidence Accumulation by summing single-response log-posterior evidence across independently sampled prompts. This avoids fragile mean-pooling of prompt-specific representations while preserving the query-wise evidence needed for calibrated confidence. On Agent500, a 50-target dataset built from agent-style prompts, READER reaches $31.0$-$42.4\%$ top-1 accuracy from a single response and $70.0$-$84.0\%$ from 50 responses, substantially outperforming sentence-encoder fingerprints. Scaling across nine proxy readers further shows that stronger LLMs expose more linearly decodable authorship structure, suggesting that authorship perception is already present in frozen LLM representations and can be converted into reliable multi-query attribution.

08.
arXiv (math.PR) 2026-06-18

Power Partitions and Hayman Functions

arXiv:2602.18575v3 Announce Type: replace Abstract: We prove, within the probabilistic framework of Khinchin families, that the generating function $P_k$ of partitions into $k$-th powers is strongly Gaussian in the sense of Báez-Duarte, and even further that it is a Hayman function. Thus the Hardy–Ramanujan asymptotic formula for the number $p_k(n)$ of partitions of $n$ into $k$-th powers which reads \[ p_k(n) \sim \frac{\alpha_k}{n^{(3k+1)/(2k+2)}} \exp\!\Big(\beta_k\, n^{1/(k+1)}\Big), \qquad n\to\infty, \] where $\alpha_k$ and~$\beta_k$ are explicit constants depending only on $k$, follows directly from Hayman's asymptotic formula for strongly Gaussian power series. The proof of strong Gaussianity of $P_k$ combines a Gaussianity criterion for Khinchin families with certain bounds of Tenenbaum, Wu and Li on the generating function; the asymptotic formula is recovered by computing asymptotic approximations of the mean and variance of the associated family. Analogous results are presented for the generating function $Q_k$ of partitions into distinct $k$-th powers.

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

Learning Hybrid Biophysical Neuron Models with Neural ODEs

arXiv:2606.16693v1 Announce Type: cross Abstract: Biophysical neuron models link measurements of neural activity to underlying cellular mechanisms. Yet, a central challenge is that the kinetics of many ion channels are poorly characterized, and practical simplifications – omitting channels or reducing morphological detail – introduce systematic gaps between model and biology. Bridging these gaps requires approaches that can flexibly discover unmodeled dynamics while preserving mechanistic interpretability. Here, we introduce a hybrid modeling framework that embeds neural ordinary differential equations into conductance-based biophysical models to capture unknown currents or mis-specified channel kinetics. By parameterizing the neural ODE in terms of voltage-dependent steady-state and time-constant functions, we recover interpretable gating dynamics directly from voltage recordings without assuming a functional form. We show that the hybrid model fits the gating kinetics of 2400 ion channel models and recovers unknown gating dynamics from single current-clamp recordings, generalizing to out-of-distribution stimulus regimes under realistic inputs and parameter misspecification. We also use our method to reduce a multicompartment model of a cortical neuron into a single-compartment hybrid model with a learned axial current, yielding up to an order of magnitude lower computational cost. Together, our results establish a plug-and-play framework for selectively replacing unknown components of conductance-based models with neural ODEs while preserving their mechanistic structure.

10.
arXiv (CS.CV) 2026-06-17

Visual Retrieval-Augmented Generation for Silhouette-Guided Animal Art

Generative AI has advanced the ability to render photorealistic or artistic images, yet it remains limited in a key aspect of human creativity: interpreting ambiguous shapes. This phenomenon, rooted in pareidolia, allows humans to perceive meaningful forms in random patterns such as clouds, stones, or leaves. To computationally replicate this imaginative process, we introduce Visual Retrieval-Augmented Generation (Visual-RAG), a framework that generates animal art directly from natural silhouettes. Our method retrieves structurally similar animal shapes from a curated corpus of 28,586 high-quality silhouettes and uses them as reference exemplars to guide diffusion-based generation with ControlNet and IP-Adapter. Ablation studies confirm that shape Context with RANSAC provides the most accurate alignment, while removing shape standardization reduces the inlier ratio to just 13.4\%, underscoring the importance of structural fidelity in Visual-RAG. A user study with 12 participants evaluated the outputs in terms of aesthetics, silhouette fidelity, and overall impression. Results reveal that while Visual-RAG provides plausible interpretations, challenges remain in achieving high perceptual impact. This work lays the foundation for computational pareidolia, showing how machines can contribute to the early stages of imaginative discovery.

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

MR-GVNO: A Geometry-Aware Variational Physics-Informed Neural Operator for Mindlin-Reissner Plates on Irregular Domains

arXiv:2606.16624v1 Announce Type: new Abstract: Plate and shell structures are widely used in engineering, making rapid response prediction under varying geometries, materials, and loads highly desirable. However, conventional finite element methods require repeated modeling and solution, resulting in high computational costs. This study proposes a geometry-aware variational neural operator for Mindlin-Reissner plate problems, termed MR-GVNO. The method uses boundary point clouds to represent irregular geometries and employs separate encoders for spatially varying material fields, pressure loads, and scalar physical parameters. A cross-attention mechanism integrates these inputs with query point information to predict transverse deflections and rotations at arbitrary locations. MR-GVNO is trained without labeled solution data using a variational physics-informed loss derived from the discretized total potential energy. It directly processes irregular point clouds and allows different physical fields to be discretized independently, avoiding interpolation onto a common grid. Numerical experiments on single-hole, double-hole, and L-shaped plates demonstrate accurate response prediction under homogeneous and heterogeneous materials and uniform and random loads. The model also achieves millisecond-level full-field inference and favorable cross-geometry generalization.

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

Multi-Field Hybrid Retrieval-Augmented Generation for Maritime Accident Root Cause Analysis

arXiv:2606.13249v1 Announce Type: new Abstract: Maritime accident adjudication reports contain critical tribunal findings for root cause analysis (RCA), yet retrieving relevant precedents and drafting consistent reports from decades of records remains labor-intensive. This paper proposes a multi-field hybrid retrieval-augmented generation (RAG) framework for automated maritime RCA, utilizing a comprehensive dataset of 13,329 Korea Maritime Safety Tribunal (KMST) reports (1971-2025). We transform raw adjudications into a structured knowledge base of "incident cards", indexing three distinct fields-Summary, Causes, and Disposition-alongside a hierarchical L1/L2 cause taxonomy. Our retrieval strategy employs a field-aware hybrid approach, fusing sparse and dense rankings via Reciprocal Rank Fusion (RRF). Given the lack of large-scale expert relevance labels, we evaluate retrieval performance using ceiling-normalized recall and nDCG based on a metadata-derived proxy relevance score. Experimental results demonstrate that our proposed retrieval significantly outperforms baseline methods, improving NormRecall@100 from 0.18 to 0.55. Furthermore, grounding the generator on the retrieved precedents enhances RCA generation quality over an LLM-only baseline, increasing the LLM-as-a-judge score from 3.34 to 3.72. These findings suggest that field-aware RAG can substantially streamline maritime safety investigation workflows by enabling faster precedent search and more consistent, evidence-based RCA drafting.

13.
arXiv (CS.CL) 2026-06-19

NAMESAKES: Probing Identity Memorization in Text-to-Image Models

Text-to-image (T2I) models generate realistic likenesses of some individuals when prompted with their names, raising privacy concerns. However, distinguishing whether a generated face is memorized or fabricated currently requires ground-truth photos, access to training data, or white-box access to model internals, limiting applicability. We introduce a fully black-box behavioral probe that distinguishes between these regimes while requiring no reference photos or prior knowledge of training data. To benchmark this task, we present the NAMESAKES dataset of over one thousand names and faces of public figures spanning a wide range of fame levels, along with perturbed, less famous names. Experiments on state-of-the-art T2I models show that our probe substantially predicts identity memorization and separates memorized from unrecognized names, with further insights into differences across model families.

14.
arXiv (CS.LG) 2026-06-17

A Dynamical Systems Perspective on the Analysis of Neural Networks

arXiv:2507.05164v2 Announce Type: replace-cross Abstract: In this chapter, we utilize dynamical systems to analyze several aspects of machine learning algorithms. As an expository contribution we demonstrate how to re-formulate a wide variety of challenges from deep neural networks, (stochastic) gradient descent, and related topics into dynamical statements. We also tackle three concrete challenges. First, we consider the process of information propagation through a neural network, i.e., we study the input-output map for different architectures. We explain the universal embedding property for augmented neural ODEs representing arbitrary functions of given regularity, the classification of multilayer perceptrons and neural ODEs in terms of suitable function classes, and the memory-dependence in neural delay equations. Second, we consider the training aspect of neural networks dynamically. We describe a dynamical systems perspective on gradient descent and study stability for overdetermined problems. We then extend this analysis to the overparameterized setting and describe the edge of stability phenomenon, also in the context of possible explanations for implicit bias. For stochastic gradient descent, we present stability results for the overparameterized setting via Lyapunov exponents of interpolation solutions. Third, we explain several results regarding mean-field limits of neural networks. We describe a result that extends existing techniques to heterogeneous neural networks involving graph limits via digraph measures. This shows how large classes of neural networks naturally fall within the framework of Kuramoto-type models on graphs and their large-graph limits. Finally, we point out that similar strategies to use dynamics to study explainable and reliable AI can also be applied to settings such as generative models or fundamental issues in gradient training methods, such as backpropagation or vanishing/exploding gradients.

15.
arXiv (quant-ph) 2026-06-16

Classical Explanations in (and of) General Probabilistic Theories

arXiv:2603.05627v2 Announce Type: replace Abstract: We introduce a notion of the ``explanation" of one (generalized) probabilistic model by another as particular kind of span in the category $\Prob$ of probabilistic models and morphisms. We show that explanations compose under a standard pullback construction (notwithstanding that $\Prob$ does not support arbitrary pullbacks). We then show that every locally-finite probabilistic model has a canonical, sharp classical explanation. The construction is functorial, so every locally-finite probabilistic theory has a canonical, sharp classical (though of course, usually non-local) representation.

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

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

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

17.
arXiv (CS.CV) 2026-06-11

MLT-Dedup: Efficient Large-Scale Online Video Deduplication via Multi-Level Representations and Spatial-Temporal Matching

The explosive growth of user-generated video content on online platforms is accompanied by the emergence of numerous near-duplicate videos–videos that are identical or highly similar but differ by partial edits. These duplicates degrade user experience and increase storage and bandwidth costs, making large-scale video deduplication a critical task. Existing video deduplication frameworks face a fundamental challenge in retrieving sufficient high-quality candidates under a limited index budget, as well as trade-offs between efficiency and precision. To address these issues, we propose MLT-Dedup, an efficient large-scale online video deduplication framework with Multi-Level representations and spatial-Temporal matching. Our approach employs a Multi-Level Video Encoder (ML-VE) to extract both fine-grained frame-level and sparse clip-level embeddings: sparse embeddings support efficient candidate retrieval, while fine-grained embeddings are loaded for precise pairwise matching. During matching, we introduce DiF-SiM, a Differential Feature-enhanced Similarity Module capable of locating duplicated temporal segments and providing reliable similarity evidence to support policy-driven deduplication decisions. Extensive experiments on a real-world large-scale platform demonstrate that MLT-Dedup reduces online repetition rates by 91% at 90% precision. Furthermore, our sparse retrieval design achieves a 5x increase in indexing capacity, enabling broader candidate coverage in real-world deployment.

18.
arXiv (CS.CL) 2026-06-16

In-Domain Supervised Pathology Report Classification: A Reproducible Pipeline from Data Curation to Production-Matched Evaluation

We introduce an in-domain supervised pipeline designed to counter the out-of-distribution performance drop that hampers supervised biomedical NLP models, a problem observed when models trained on pathology reports are moved across cancer registries. Our contribution is a reproducible recipe for training a supervised classifier from routinely collected cancer registry data. It describes how to build the in-domain training set and a production-matched holdout, and to choose operating points that keep the false-negative rate (FNR) very low while keeping reviewer workload manageable. The pipeline standardizes data curation with facility-stratified sampling and separate handling of reports linked to registry cases, and includes a blinded manual audit to estimate positive-case prevalence and label noise. On a 418k-report holdout set, the Kentucky model achieved FNR 0.003 and false-positive rate (FPR) 0.097, improving over the Seattle-trained MOSSAIC OncoID baseline (FNR 0.010, FPR 0.183) and raising F1 from 0.860 to 0.922. In a blinded manual review of 600 reports, estimated positive prevalence declined from 0.500 to 0.398, indicating substantial label noise with errors concentrated in rare primary sites.

19.
medRxiv (Medicine) 2026-06-17

Targeted Proteomic Profiling of Nasal Fluid from the Brain-Nose Interface

The brain-nose interface is an anatomical junction where olfactory neurons from the olfactory bulb traverse the cribriform plate into the nasal mucosa, providing minimally invasive access to the central nervous system (CNS). We hypothesized that nasal fluid from this region could enable detection of neurology-relevant proteins using targeted multiplex assays. Using nosecollect, a targeted nasal sampling device, nasal fluid proximal to brain-nose interface was collected from cognitively impaired patients, alongside matched cerebrospinal fluid (CSF) and plasma. After nasal sample-specific dilution optimization and intra-assay precision evaluation, all matrices were profiled with the Olink Target 96 Neurology and NUcleic acid Linked Immuno-Sandwich Assay CNS disease 120 (NULISAseq CNS Disease 120) panels. Nasal fluid showed technically repeatable detection (intra-assay coefficient of variation

20.
arXiv (CS.CV) 2026-06-17

SegDINO: Introducing Multi-Scale Structure into DINO for Efficient Medical Image Segmentation

Self-supervised DINO models provide strong transferable visual representations, yet applying them directly to image segmentation remains challenging. Existing approaches commonly rely on heavy decoders with complex upsampling, introducing substantial parameter and computational overhead. We observe that introducing scale into DINO features is far more critical than increasing decoder capacity. In this work, we present SegDINO, an efficient segmentation framework that integrates a DINOv3 backbone with lightweight scale modeling. SegDINO introduces Token Pyramid Adaptation (TPA) to reorganize intermediate DINO features into a pseudo multi-scale hierarchy, and Scale-Aware Decoding (SAD) for efficient intra-scale refinement and top-down multi-scale propagation. We further curate PanCT, a new CT dataset containing 284 patients with expert-annotated pancreatic tumors, to assess SegDINO's ability to handle difficult small-lesion cases. Extensive experiments on PanCT and three public benchmarks demonstrate that SegDINO achieves state-of-the-art results with high efficiency. The code is available at https://github.com/script-Yang/segdino_v2.

21.
medRxiv (Medicine) 2026-06-16

Cross-sectional study of the association between depressive symptoms and attentional bias to emotional stimuli in patients with acute stroke: Study protocol

Post-stroke depression affects approximately 30% of patients after stroke and is associated with delayed recovery in activities of daily living, reduced rehabilitation effectiveness, and poorer quality of life. Attentional bias modification may provide a low-burden, nonpharmacological approach for patients in the acute phase of stroke. However, before such an intervention can be implemented in clinical practice, it is necessary to clarify whether attentional bias is present in patients with acute stroke and depressive symptoms, whether cognitive function influences the manifestation of this bias, and which task and stimulus formats are most appropriate for assessment. This multicenter, cross-sectional observational study will enroll patients with acute stroke between 7-30 days after stroke onset. Depressive symptoms will be assessed using the depression subscale of the Hospital Anxiety and Depression Scale. Attentional bias will be measured under four task conditions based on the dot-probe task and the cue-target task, using face and word stimuli. Secondary assessments will include cognitive function, anxiety symptoms, activities of daily living, health-related quality of life, and clinical background variables. The aims of this study are to investigate the association between depressive symptoms and attentional bias in patients with acute stroke, compare attentional bias characteristics across task and stimulus types, and examine the potential influence of cognitive function on this association. The findings are expected to provide an empirical basis for designing future attentional bias modification protocols targeting post-stroke depression in the acute phase. This study has been registered with the UMIN Clinical Trials Registry (UMIN000059166).

22.
arXiv (CS.LG) 2026-06-18

Unraveling the Mechanism of Drug Binding to SARS-CoV-2 RNA Pseudoknot with Thermodynamics-Driven Machine Learning

arXiv:2604.14906v3 Announce Type: replace-cross Abstract: The pseudoknot secondary structure in SARS-CoV-2 RNA is essential for regulating protein synthesis through $-$1 programmed ribosomal frameshifting ($-1$ PRF), a mechanism that allows the virus to generate both structural and non-structural proteins from overlapping reading frames. This pseudoknot exhibits both threaded and unthreaded long-lived topologies. The influence of ligand binding on its folding is a process critical for the development of $-$1 PRF small-molecule inhibitors. Understanding this process through unbiased molecular dynamics (MD) simulations can be facilitated by introducing collective variables (CVs) that capture the corresponding slowest dynamical modes. Here, we use spectral map (SM), a thermodynamics-driven machine learning technique, to learn such CVs directly from all-atom MD trajectories of the SARS-CoV-2 RNA pseudoknot in complex with the $-$1 PRF inhibitor merafloxacin and its two structural analogs in neutral and ionized forms. Free-energy landscapes (FELs) derived from the learned CVs indicate that ligand-induced destabilization is topology-selective. In the threaded pseudoknot, the inhibitors destabilize the S2 stem, while in the unthreaded pseudoknot, destabilization occurs in the S1 and S3 stems. Furthermore, the extent to which each ligand reshapes the FEL matches experimentally reported antiviral potency, whereas the protonation state qualitatively alters dynamics within the same RNA topology. Overall, our results show how pseudoknot topology, ligand type, and protonation state collectively influence the slow conformational dynamics of viral RNA and establish physiological protonation as a critical factor for modeling RNA-targeted drug action.

23.
arXiv (quant-ph) 2026-06-17

Split-Head Quantum Generative Adversarial Network for Crystalline Material Discovery

arXiv:2606.17852v1 Announce Type: new Abstract: The discovery of novel crystalline materials is a critical challenge in computational materials science, often limited by the spatial representation limitations and mode collapse typical of classical generative models. Traditionally, developing Quantum GANs for continuous 3D space is hindered by the limited capacity of near-term hardware. To overcome this, we adapt a physics-informed "split-head" architecture right from the quantum trunk to explicitly decouple macroscopic lattice bounds from microscopic atomic coordinates, significantly maximizing resource efficiency. This study disentangles the contributions of quantum circuits from these architectural priors by evaluating a Split-Head Quantum Generative Adversarial Network against an architecture-matched classical ablation model. Evaluated on the highly constrained Mg-Mn-O system, the results reveal a highly nuanced performance dichotomy between the advanced models. The architecture-matched classical ablation model demonstrated superior thermodynamic precision. Conversely, the integration of quantum circuits in the SH-QGAN drove unparalleled structural breadth and latent space exploration, more than doubling the ablation's geometric validity and successfully generating novel, metastable candidates converging on the Mg2MnO4 stoichiometry. These findings clarify that while architectural separation of cell and atom generation drives strict thermodynamic precision, quantum feature mapping independently provides the spatial diversity necessary to overcome mode collapse. Both mechanisms offer distinct, complementary enhancements for the generative discovery of advanced materials.

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

Controlled Comparison of Machine Learning Models for Fault Classification and Localization in Power System Protection

arXiv:2510.00831v2 Announce Type: replace Abstract: The increasing complexity of modern power systems, driven by the integration of inverter-based and distributed energy resources, challenges the reliability of conventional protection schemes and motivates the use of machine learning for protection tasks. However, published results are often difficult to compare because datasets, sensing assumptions, and decision horizons vary across studies. This paper presents a controlled comparison of machine learning models for fault classification (FC) and fault localization (FL) under identical sensing, timing, and validation conditions on a common electromagnetic transient dataset, using decision windows of 10-50 ms to reflect protection-relevant time scales. For FC, the best-performing nonlinear models achieve F1 scores above 0.98 already at 10 ms, while lower-capacity models degrade at shorter horizons but improve with longer windows, indicating that relevant fault-type information is already present in the earliest transient. For FL, the top-performing models reach a stable localization error of about 10 % of normalized line length across all evaluated horizons, while weaker models form a clearly separated second performance tier. Line-resolved analysis shows that localization accuracy varies across grid segments, indicating topology-dependent difficulty rather than insufficient temporal context alone. These findings provide a controlled reference for comparing machine learning models across two protection tasks with fundamentally different information requirements.

25.
arXiv (CS.LG) 2026-06-18

Hierarchical Attention via Domain Decomposition

arXiv:2606.18525v1 Announce Type: new Abstract: We propose a hierarchical attention mechanism based on two-level overlapping Schwarz domain decomposition. The method is motivated by the observation that two-level Schwarz domain decomposition methods combine local subdomain corrections with a coarse level that communicates global, long-range information. We test its usefulness in the context of finite-dimensional operator learning using a simple, one-dimensional diffusion problem with homogeneous Dirichlet boundary conditions. Although elementary, this problem provides a controlled sequence-to-sequence setting in which the exact nonlocal solution operator is known. After discretization, learning the solution operator amounts to approximating the inverse of a symmetric positive definite matrix. As a baseline, we use a global softmax-free low-rank attention operator of the form $QK^T$. The proposed construction replaces this dense global factorization by a two-level additive structure: local low-rank attention blocks on overlapping subdomains are combined with a coarse attention block. The resulting operator has the form $$M_{\theta}^{-1} = \Phi Q_0 K_0^T \Phi^T + \sum_{i=1}^{N} R_i^T D_i^{1/2} Q_i K_i^T D_i^{1/2} R_i.$$ Here $R_i$ restricts to an overlapping subdomain, $D_i$ is a partition-of-unity weight, and $\Phi$ is a coarse interpolation (or prolongation) matrix. Numerical experiments for synthetic Fourier right-hand sides indicate that the domain-decomposition attention operator is able to train faster and can give more accurate approximations than a global low-rank attention baseline while using significantly fewer parameters.