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01.
arXiv (CS.AI) 2026-06-15

Shift-Invariant Attribute Scoring for Kolmogorov-Arnold Networks via Shapley Value

arXiv:2510.01663v2 Announce Type: replace-cross Abstract: For many real-world applications, understanding feature-outcome relationships is as crucial as achieving high predictive accuracy. While traditional neural networks excel at prediction, their black-box nature obscures underlying functional relationships. Kolmogorov–Arnold Networks (KANs) address this by employing learnable spline-based activation functions on edges, enabling recovery of symbolic representations while maintaining competitive performance. However, KAN's architecture presents unique challenges for network pruning. Conventional magnitude-based methods become unreliable due to sensitivity to input coordinate shifts. We propose ShapKAN, a pruning framework using Shapley value attribution to assess node importance in a shift-invariant manner. Unlike magnitude-based approaches, ShapKAN quantifies each node's actual contribution, ensuring consistent importance rankings regardless of input parameterization. Extensive experiments on synthetic and real-world datasets demonstrate that ShapKAN preserves true node importance while enabling effective network compression. Our approach improves KAN's interpretability advantages, facilitating deployment in resource-constrained environments.

02.
medRxiv (Medicine) 2026-06-22

Assessment of adaptive functioning in Angelman syndrome using the Vineland Adaptive Behavior Scales, Third Edition

Purpose: This study examined longitudinal trajectories of adaptive functioning in 331 individuals with Angelman syndrome (AS) using the Vineland Adaptive Behavior Scales, Third Edition (Vineland-3) and examined differences by molecular subtype. Methods: A total of 331 individuals (156 females, 47%) with genetically confirmed AS (ages 6 months to 52 years) were assessed between 2018 and 2025, including 207 with a deletion subtype, 63 with uniparental disomy or imprinting defect, and 61 with a UBE3A point mutation. Growth scale values were analyzed using linear mixed-effects models with log2-transformed age. Results: Individuals with deletion subtypes demonstrated significantly lower adaptive functioning across domains compared to those with non-deletion subtypes. Adaptive skills across all Vineland-3 subdomains increased nonlinearly with age, showing faster growth early in life that slowed over time, with largely parallel trajectories across subtypes. Conclusion: Individuals with AS demonstrate slow but steady growth in adaptive functioning that continues into adulthood, with progress varying by molecular subtype. These findings provide updated natural history benchmarks and demonstrate the utility of the Vineland-3 for clinical trials.

03.
arXiv (CS.LG) 2026-06-25

Lifelong In-Context Learning with Transformers Requires Parametric Forms of Attention

arXiv:2606.25342v1 Announce Type: new Abstract: Lifelong continual learning remains an obstacle on the path to human-like intelligence. Modern transformers show sparks of intelligence with in-context learning. The quadratic nature of attention, however, prohibits transformers from performing this process on arbitrarily long sequences. In this work, we argue that extending in-context learning to lifelong settings is a practical solution for continual learning in AI agents. In particular, we argue that parametric forms of attention are needed to understand a lifetime of context with transformers on a fixed hardware budget. These attention mechanisms learn the relationship between keys and their associated values at test-time with parametric regression. Our generalization of parametric approaches (linear attention, state-space models, fast weight programmers, and test-time training layers) contrasts with nonparametric counterparts like softmax attention. They replace the ever-growing key-value cache with an online-trainable neural network, maintaining a constant memory footprint. We highlight how parametric attention currently fall short of lifelong learning due to limited memory capacity or costly online updates. To address these issues, we pose a set of open questions with novel insights to guide the field toward long-horizon agents.

04.
arXiv (CS.CV) 2026-06-19

ARTEMIS: Agent-guided Reliability-aware Temporal Mask Evolution for Imperfectly Supervised Video Polyp Segmentation

Imperfectly supervised video polyp segmentation (VPS) aims to learn dense, temporally consistent masks from inexpensive supervision, including weak annotations (points, scribbles) and semi-supervision with few densely labeled frames. This setting is clinically valuable but challenging due to weak contrast, ambiguous boundaries, motion blur, and specular highlights, compounded by sparse pixel-level guidance. While SAM2 can generate dense masks from sparse inputs, direct pseudo-labeling often yields geometry-degraded masks with boundary leakage, underutilizes temporal consistency, and ignores reliability. To address these issues, we propose ARTEMIS, a unified framework for imperfectly supervised VPS driven by agent-guided reliability-aware temporal mask evolution. ARTEMIS initializes coarse masks from available supervision: SAM2 converts points/scribbles, while dense labels serve as reliable anchors. A debate-and-judge vision-language agent selects reliable temporal anchors under weak supervision, which are propagated bidirectionally with SAM2 to refine unreliable or unlabeled frames. Finally, ARTEMIS trains the segmenter using temporal reliability-aware robust learning, incorporating reliability-guided reference selection, a Reference Prototype Transport Module, and reliability-aware robust loss. These components assess mask reliability, evolve anchors over time, transport target identity across frames, and down-weight noisy supervision instead of discarding difficult samples. Experiments on SUN-SEG and CVC-ClinicDB-612 under scribble, point, and limited-label settings demonstrate that ARTEMIS achieves state-of-the-art performance. Code will be released at https://github.com/wangtong627/ARTEMIS.

05.
arXiv (CS.AI) 2026-06-17

FacProcessTwin: An LLM-Based System for Process Twin Development

arXiv:2606.17666v1 Announce Type: cross Abstract: Process twins provide real-time representations of entire production processes. By capturing how process steps interact, rather than monitoring a single machine in isolation as an asset-based digital twin does, they have the potential to drive efficiency gains across the whole process. However, developing a process twin is costly. It requires accurately modelling the entire production process: its process steps, the equipment and product-specific settings each step uses, and its process variations. The resulting model must then be bound to live operational data. We present FacProcessTwin, a system that leverages a large language model (LLM) to reduce this development time, building a process twin from a plant's process documentation and natural-language input from an operator. FacProcessTwin generates this complete process model and then automatically binds its process steps to live operational data. The generated model and its data bindings are rendered as an interactive process diagram through which manufacturing personnel can monitor and correct the system's autonomous decisions, such as resolving uncertainty at safety-critical binding steps. We evaluate FacProcessTwin through a real-world case study of an Australian food manufacturer, covering 16 production process flows that span chilled, frozen, and aseptic shelf-stable product categories and include process variations within the same product. The results show that FacProcessTwin generates these process models accurately (a mean F1 of 95.2% against ground truth) and builds each twin in roughly a sixth of the manual time. Its human-in-the-loop governance then keeps the safety-critical bindings correct: at ambiguous tags where a single-pass baseline silently mis-binds 75.0% of the time, FacProcessTwin defers to the operator and mis-binds none.

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

UST-GNN: A Unified Spatial–Topological Graph Neural Network Framework for Urban Analytics–Demonstrated through a Case Study on Urban Health Prediction

arXiv:2504.04739v3 Announce Type: replace Abstract: Understanding how social, demographic, environmental, and spatial factors jointly shape urban outcomes is essential for sustainable urban development and evidence-based policy. Traditional statistical approaches often struggle to capture complex non-linear relationships, while many machine learning methods overlook the joint roles of spatial autocorrelation and network topology in urban systems. Recent advances in GeoAI have addressed these challenges only partially, often treating spatial effects, graph structure, evaluation, and interpretability separately. We present UST-GNN, a unified spatial–topological graph neural network framework that integrates neighbourhood connectivity, heterogeneous urban features, and positional/locational embeddings into a single representation. Using the MedSAT dataset, which contains over 150 environmental and socio-demographic variables and six prescription outcomes across 4,835 neighbourhoods in Greater London, UST-GNN outperforms strong statistical, geographically enhanced, and graph Machine Learning baselines, improving out-of-sample $R^2$ by 8.4–13.2\% under strict spatial cross-validation. We further introduce a lightweight principal-component module to interpret learned node embeddings geographically and relate them to policy-relevant covariates. The resulting analyses recover established patterns, offer new perspectives on debated associations, and reveal novel predictors warranting further causal investigation. Together, these findings demonstrate the value of graph-based spatial machine learning for urban health analytics, environmental inequality assessment, and evidence-based urban policy. Beyond predictive gains, UST-GNN provides a unified GeoAI analytical pipeline that can be embedded into urban digital twin workflows for scenario testing, monitoring, and data-informed decision-making for healthier, more sustainable cities.

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

TokenRatio: Principled Token-Level Preference Optimization via Ratio Matching

Direct Preference Optimization (DPO) is a widely used RL-free method for aligning language models from pairwise preferences, but it models preferences over full sequences even though generation is driven by per-token decisions. Existing token-level extensions typically decompose a sequence-level Bradley-Terry objective across timesteps, leaving per-prefix (state-wise) optimality implicit. We study how to recover token-level preference optimality using only standard sequence-level pairwise comparisons. We introduce Token-level Bregman Preference Optimization (TBPO), which posits a token-level Bradley-Terry preference model over next-token actions conditioned on the prefix, and derive a Bregman-divergence density-ratio matching objective that generalizes the logistic/DPO loss while preserving the optimal policy induced by the token-level model and maintaining DPO-like simplicity. We introduce two instantiations: TBPO-Q, which explicitly learns a lightweight state baseline, and TBPO-A, which removes the baseline through advantage normalization. Across instruction following, helpfulness/harmlessness, and summarization benchmarks, TBPO improves alignment quality and training stability and increases output diversity relative to strong sequence-level and token-level baselines.

08.
arXiv (CS.LG) 2026-06-11

How Low Can You Go? Active Learning for Sparse Model Discovery in the Ultra-Low-Data Limit

arXiv:2606.12182v1 Announce Type: new Abstract: Identifying the governing equations of complex dynamical systems remains a fundamental challenge across science and engineering. While early approaches relied on empirical data and heuristics, modern data-driven methods offer greater flexibility and fewer assumptions. However, data acquisition in real-world settings is often expensive. This work addresses this challenge by introducing an active learning strategy for dynamics discovery in the ultra-low data limit. Rather than sampling randomly, our method iteratively prioritizes regions that are most informative for model identification. This approach builds on Sparse Identification of Nonlinear Dynamics (SINDy), and utilizes an ensemble extension, E-SINDy, to estimate epistemic uncertainty and guide the sampling for both ordinary and partial differential equations (ODEs/PDEs). For ODEs, an exhaustive analysis is conducted on the Lorenz system across varying data budgets and noise levels. For PDEs, two systems with contrasting dynamical characteristics are examined: the Burgers' equation, where a sharp shock front creates a distinction between informative and uninformative regions, and the Kuramoto-Sivashinsky equation, which presents a more spatially complex sampling landscape. Across all scenarios, the proposed method accurately identifies the governing dynamics with significantly fewer data samples than random sampling.

09.
Nature (Science) 2026-06-24

Zero-shot design of drug-binding proteins via neural iterative selection−expansion

作者:

The design of proteins that bind to small molecules has been challenging because it requires simultaneous optimization of the protein sequence, protein structure and ligand conformation1–7. Current deep-learning algorithms have struggled to navigate this landscape, precluding the zero-shot design of binders. Here we show that by combining two neural networks in an iterative design algorithm, small-molecule binding proteins can be created from scratch with high accuracy. We trained a graph neural network—ligand-aware sequence engineering message-passing neural network (LASErMPNN)—to design compatible protein sequences for an input protein backbone and docked ligand. We paired  LASErMPNN with a structure predictor that models a three-dimensional protein–ligand complex for an input protein sequence and ligand identity. The closed-loop iteration of these reciprocal networks optimized sequence–structure–ligand compatibility, and outperformed a comparable design loop using a physics-based energy function. We used our strategy, termed neural iterative selection–expansion (NISE), to design proteins that, using different folds, specifically bind to two chemically distinct small-molecule drugs, exatecan and apixaban, with success rates of 100% and 83%, respectively. The tightest NISE binders had nanomolar-to-picomolar affinities, surpassing those of the next-leading method by 70-fold for exatecan and nearly 10,000-fold for apixaban. LASErMPNN then suggested two amino-acid substitutions that improved the affinity of the tightest exatecan binder by 100-fold without any experimental input. The optimized binder protected the labile lactone ring of exatecan from hydrolysis for days. Our work describes a general recipe for using neural networks to automate the design of small-molecule binding proteins for applications in drug delivery, sensing and catalysis.  By pairing two neural networks in an iterative optimization algorithm, small-molecule binding proteins can be designed from scratch with high accuracy, affinity and success rates, showing promise for applications in drug delivery and sequestration.

10.
arXiv (CS.CV) 2026-06-16

Towards Global AI-Driven Cervical Cancer Screening

The global elimination of cervical cancer is a key public health goal set by the World Health Organization (WHO), with screening programs reducing mortality by up to 80%. However, access to experts and biopsy services is limited in low- to middle-income countries (LMICs). Deep learning (DL)-based algorithms offer promising support for screening, but most existing approaches have been developed and validated on private datasets from single countries. We present the first DL-based approach to cervical cancer screening validated on data from multiple countries. Technically, we phrase the problem of detecting and classifying lesions in colposcopy images as a multi-task learning problem, in which we simultaneously perform image-level classification and lesion segmentation. Our model was trained on a private data set of acid stain colposcopy images with manually generated lesion segmentation masks and corresponding histopathological results, employing extensive data augmentation to address image variability. In an in-distribution validation with pathology results serving as ground truth, our algorithm outperformed medical experts (Balanced Accuracy: 0.68 vs 0.64) in CIN1- (Cervical intraepithelial neoplasia grade 1 or lower) versus CIN2+ (grade 2 or higher) classification. External validation on four colposcopy data sets from four countries featuring radical differences in prevalence and patient characteristics yielded superior performance of our method compared to baseline methods. Performance variability across countries was high with AUC values ranging from 0.54 - 0.80. Overall, algorithm performance varied with age, transformation zone (cervical area most prone to lesion development), presence of comorbidities and pathognomonic signs, with comorbidities having by far the largest negative effect. Future work should focus on improving model robustness and generalizability.

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

Training-Free Adversarial Robustness in Computational MRI

Deep learning (DL) methods have become the state-of-the-art for reconstructing sub-sampled magnetic resonance imaging (MRI) data. However, studies have shown that these methods are susceptible to small adversarial input perturbations, resulting in major distortions in the output images. Various strategies have been proposed to reduce the effects of these attacks, but they require retraining. In this work, we propose a novel approach for mitigating adversarial attacks on MRI reconstruction models without any retraining. Based on the idea of cyclic measurement consistency, we devise a novel mitigation objective that is minimized in a small ball around the attack input. Results show that our method substantially reduces the impact of adversarial perturbations across different datasets, attack types/strengths and PD-DL networks, and qualitatively and quantitatively outperforms conventional mitigation methods. We also introduce a practically relevant scenario for small adversarial perturbations that models impulse noise in raw data, which relates to herringbone artifacts, and show the applicability of our approach in this setting. Finally, we show our mitigation approach remains effective in two realistic extension scenarios: a blind setup, where the attack strength or algorithm is not known to the user; and an adaptive attack setup, where the attacker has full knowledge of the defense strategy.

12.
arXiv (quant-ph) 2026-06-16

MAPS: A Novel Multi-Axial Projective Sphere for Geometrically Visualizing Higher d-Valued Quantum State-Space of Qudits

arXiv:2606.15801v1 Announce Type: new Abstract: Visualizing the d-valued quantum state-space of quantum systems serves as a foundational pillar for the scientific research and practical applications in quantum computing and information science, where d >= 2. The 2-valued quantum states of a qubit are elegantly visualized on the three-dimensional Bloch sphere. In contrast, expanding this geometrical paradigm to visualize higher d-valued quantum states of a qudit (d >= 3), e.g., a qutrit (d=3), ququadit (d=4), and quintit (d=5), leads to severe structural and topological complexities. This paper introduces a new generalized three-dimensional framework to effectively visualize higher d-valued quantum states of a qudit, in the aspects of ease of illustration, structural simplicity, and natural representation for researchers and engineers. We called this new framework the "multi-axial projective sphere (MAPS)", which consists of n projectional intersecting spatial axes, where d-1

13.
arXiv (CS.LG) 2026-06-15

Multi-Variable Stellar Parameter Estimation Using Residual Multitask Neural Networks

arXiv:2606.13868v1 Announce Type: cross Abstract: We present an end-to-end pipeline for estimating stellar parameters from Sloan Digital Sky Survey Data Release 12 spectra using a fully connected multitask neural network with residual blocks, whose hyperparameters are tuned via Bayesian optimization. The preprocessing pipeline includes per-spectrum standardization, RobustScaler normalization of the target variables – effective temperature $T_{\mathrm{eff}}$, metallicity $[\mathrm{Fe/H}]$, and surface gravity $\log g$ – and data augmentation via Gaussian noise injection. On a held-out test set, the model achieved Mean Absolute Errors (MAE) of $59.76~\mathrm{K}$ for $T_{\mathrm{eff}}$, $0.103~\mathrm{dex}$ for $[\mathrm{Fe/H}]$, and $0.130~\mathrm{dex}$ for $\log g$. Normalized against the full-scale range of each parameter, these results represent range-normalized errors between $1\%$ and $3\%$, achieved with a highly efficient model complexity of approximately 540,000 trainable parameters. These results demonstrate that a compact residual multitask architecture, combined with principled signal preprocessing, provides a parameter-efficient solution for nonlinear parameter estimation in large-scale spectral datasets. In particular, the proposed model achieves competitive performance with substantially lower complexity than deeper neural network baselines.

14.
arXiv (CS.CV) 2026-06-19

Distill Once, Adapt Life-Long: Exploring Dataset Distillation for Continual Test-Time Adaptation

Continual Test-Time Adaptation (CTTA) aims to maintain model performance under evolving target domains by adapting online without labeled data. However, practical deployments often cannot retain the source dataset due to privacy or licensing constraints, and purely source-free CTTA methods tend to become unstable under long-term distribution shift, suffering from compounding self-training errors and catastrophic forgetting. We introduce DO-ALL (Distill Once, Adapt Life-Long), a plug-and-play framework that revisits source information in a compact and privacy-conscious form via Dataset Distillation (DD). Before deployment, DO-ALL performs DD to produce a small set of synthetic distilled anchors that summarize the source distribution. During adaptation, each target sample is matched with its most semantically aligned anchor, which provides a stable reference for various CTTA via source replay, representation alignment, and manifold-smoothing regularization. DO-ALL can be seamlessly integrated into existing CTTA algorithms, consistently improving long-term robustness across CIFAR100-C, ImageNet-C, and the CCC benchmark. This demonstrates the potential of leveraging DD to enable stable and continuous adaptation without retaining raw source data. The code is available at https://github.com/blue-531/DOALL.

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

Atlas: Orchestrating Heterogeneous Models and Tools for Multi-Domain Complex Reasoning

The integration of large language models (LLMs) with external tools has significantly expanded the capabilities of AI agents. However, as the diversity of both LLMs and tools increases, selecting the optimal model-tool combination becomes a high-dimensional optimization challenge. Existing approaches often rely on a single model or fixed tool-calling logic, failing to exploit the performance variations across heterogeneous model-tool pairs. In this paper, we present ATLAS (Adaptive Tool-LLM Alignment and Synergistic Invocation), a dual-path framework for dynamic tool usage in cross-domain complex reasoning. ATLAS operates via a dual-path approach: (1) training-free cluster-based routing that exploits empirical priors for domain-specific alignment, and (2) RL-based multi-step routing that explores autonomous trajectories for out-of-distribution generalization. Extensive experiments across 15 benchmarks demonstrate that our method outperforms closed-source models like GPT-4o, surpassing existing routing methods on both in-distribution (+10.1%) and out-of-distribution (+13.1%) tasks. Furthermore, our framework shows significant gains in visual reasoning by orchestrating specialized multi-modal tools.

16.
medRxiv (Medicine) 2026-06-16

The biological clock of multimorbidity: temporal dynamics of disease co-occurrence in primary care

Multimorbidity is the dominant clinical reality of primary care, yet the temporal dynamics governing when and how persistent comorbidity associations emerge remain poorly characterised. Most large-scale comorbidity studies adopt a single observation window after an index diagnosis, implicitly assuming that associations detectable at one year are equally detectable at five. Using 11 years of electronic health records from 5,821,197 individuals in Catalan primary care, we applied a matched cohort design across nine complementary follow-up windows, five cumulative (0-1 to 0-5 years) and four conditional (1-2 to 4-5 years), to 1,315 index diseases, identifying 144,030 significant directed comorbidity associations in the five-year network. We found that 60.1% of these associations required at least three years of follow-up and were undetectable in shorter-window analyses, demonstrating that observation window length is a primary determinant of which comorbidities can be observed. To organise this temporal heterogeneity, we introduce the biological clock of multimorbidity: a two-dimensional framework that positions ICD-10 disease categories according to their rates of cumulative signal attenuation and the persistence of conditional risk. This framework identifies four reproducible temporal patterns (episodic, chronic stable, chronic progressive, and transient-persistent) that are robust under bootstrap resampling, leave-one-disease-out sensitivity analysis, and alternative clustering approaches. The biological clock is systematically modulated by sex, with Blood/Immune and Musculoskeletal disorders showing the largest sex differences in temporal dynamics. Network analysis identified 19 disease "initiators" that generate broad downstream comorbidity burdens and 21 "sinks" representing convergent endpoints of multiple disease trajectories. Comparison with hospital-based Danish data from 6,909,676 individuals showed that shared associations were 2.7-fold enriched over chance expectation (hypergeometric test, p

17.
arXiv (CS.CL) 2026-06-12

IVIE: A Neuro-symbolic Approach to Incremental and Validated Generation of Interactive Fiction Worlds

Computational creativity in Interactive Fiction faces a fundamental tension: Large Language Models (LLM) may produce creative narratives but struggle with world coherence, while symbolic systems ensure consistency but lack creative flexibility. We present IVIE (Incremental & Validated Interactive Experiences), a neuro-symbolic approach to generating complete and playable interactive fiction worlds from scratch. Building upon PAYADOR's neuro-symbolic framework, IVIE implements a four-stage incremental generation pipeline that delegates creative decisions–setting and character creation, puzzle design–to LLMs while grounding the world state through symbolic validation. The system generates worlds with interconnected locations, functional items, non-player characters, and coherent puzzles, all structured around a central goal-oriented architecture. Human evaluation shows the approach generates immersive, thematically coherent worlds with high player engagement. Results seem to indicate that the neuro-symbolic approach successfully balances flexibility with narrative coherence: symbolic validation grounds LLM generation without eliminating generative freedom. However, challenges remain: LLM inconsistencies occasionally bypass puzzle constraints, and objective validation gaps allow some structurally impossible goals. We identify key design considerations for future neurosymbolic interactive storytelling systems, particularly regarding LLM capabilities and their limitations.

18.
arXiv (CS.AI) 2026-06-11

When Researchers Say Mental Model/Theory of Mind of AI, What Are They Really Talking About?

arXiv:2510.02660v2 Announce Type: replace-cross Abstract: When researchers claim AI systems possess ToM or mental models, they are fundamentally discussing behavioral predictions and bias corrections rather than genuine mental states. This position paper argues that the current discourse conflates sophisticated pattern matching with authentic cognition, missing a crucial distinction between simulation and experience. While recent studies show LLMs achieving human-level performance on ToM laboratory tasks, these results are based only on behavioral mimicry. More importantly, the entire testing paradigm may be flawed in applying individual human cognitive tests to AI systems, but assessing human cognition directly in the moment of human-AI interaction. I suggest shifting focus toward mutual ToM frameworks that acknowledge the simultaneous contributions of human cognition and AI algorithms, emphasizing the interaction dynamics, instead of testing AI in isolation.

19.
arXiv (quant-ph) 2026-06-16

Minimum measurements quantum protocol for band structure calculation

arXiv:2511.04389v2 Announce Type: replace Abstract: Protocols for quantum measurement are an essential part of quantum computing. Measurements are no longer confined to the final step of computation but are increasingly embedded within quantum circuits as integral components of noise-resilient algorithms. However, each observable typically requires a distinct measurement basis, often demanding a different circuit configuration. As the number of such configurations typically grows with the number of qubits, measurements constitute a major bottleneck. Focusing on electronic structure calculations in crystalline systems, we propose a measurement protocol that restricts the required measurement configurations to an absolute minimum of just three, independent of the number of qubits. This makes it one of the few known protocols that do not scale with qubit number. In particular, we derive the measurement protocol from the symmetries of tight-binding (TB) Hamiltonians and implement it within the Orthogonal-Ansatz Variational Quantum Eigensolver (OA-VQE) algorithm. We demonstrate its performance on three systems, namely a two-dimensional CuO$_2$ square lattice (3 qubits), bilayer graphene with hexagonal (Honeycomb) lattice (4 qubits) and three-dimensional diamond lattice (10 qubits). Beyond tight-binding systems, the protocol can be extended to enable efficient initial state preparation for many-body Hamiltonians, such as multi-orbital Hubbard models in a momentum space.

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

Traditional machine learning vs. deep learning from dynamic graph representations of proteins' 3D folds in the task of protein structure classification

arXiv:2605.29228v2 Announce Type: replace Abstract: Protein structure classification (PSC) uses supervised learning to predict a protein's CATH/SCOP(e) class from the protein's sequence or 3D structural feature(s). We already modeled 3D structures as (static) protein structure networks (PSNs), demonstrating the competitiveness of PSN-based features to sequence or direct (i.e. non-network) 3D structural features in the PSC task. More recently, we demonstrated the power of features extracted from dynamic PSNs over features extracted from static PSNs (and thus by transitivity over sequence and direct 3D structural features) in the same task. That dynamic PSN approach used traditional machine learning (ML), combining manual (pre-engineered) features with an off-the-shelf classifier. Here, we evaluate whether automatic deep learning (DL) from the dynamic PSNs yields improvements. Our evaluation on 72 datasets spanning ~44,000 CATH- or SCOPe-labeled dynamic PSNs reveals that in terms of PSC accuracy, traditional ML and DL are (close to) tied for a large majority of the datasets, while DL is on average 10+ times slower. We are the first to evaluate traditional ML vs. DL in the dynamic PSN-based PSC task.

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

PI-Hunter: Automated Red-Teaming for Exposing and Localizing Prompt Injections

arXiv:2606.12737v1 Announce Type: cross Abstract: Large Language Models (LLMs) are rapidly evolving into agentic systems that interact with external tools and environments, introducing new security risks such as indirect prompt injection attacks through untrusted external sources. Existing defenses mainly focus on blocking malicious content at inference time, and current red-teaming methods primarily optimize attack success. As a result, developers have limited visibility into how latent prompt injections emerge and propagate through agents. We propose PI-Hunter, an automated agentic auditing framework for proactive vulnerability exposure in LLM agents. PI-Hunter constructs realistic source-aware test cases and iteratively evolves them through feedback-driven exploration to induce agents to retrieve and reveal latent malicious instructions embedded within external environments. Extensive experiments across multiple benchmarks, agent architectures, attacks, and defenses demonstrate that PI-Hunter substantially improves vulnerability exposure and attack-surface coverage over strong automated red-teaming baselines, while remaining effective under existing prompt injection defenses.

22.
arXiv (CS.LG) 2026-06-25

When Does Synthetic Data Augmentation Improve Score-Based Imbalanced Classification?

arXiv:2606.26053v1 Announce Type: cross Abstract: Synthetic data augmentation is widely used to mitigate class imbalance, but its theoretical effects on score-based classification remain poorly understood. This paper develops a framework for characterizing when synthetic minority augmentation can improve threshold-integrated and threshold-optimized metrics, including AUROC, AUPRC, best-threshold balanced accuracy, and best-threshold \(\F_1\) score. We separate the effect of augmentation into two components: a change in effective class weighting and a discrepancy between the synthetic and true minority distributions. Under well-specified score models, the raw estimator already targets the likelihood-ratio ordering, which is population-optimal for the metrics considered. Consequently, augmentation cannot provide a fundamental population-level improvement beyond possible finite-sample variance reduction, and may introduce additional bias through synthetic distributional error. We further establish minimax lower bounds showing that the raw estimator already achieves the optimal metric-regret rate in the well-specified regime. Under misspecification, however, augmentation can play a qualitatively different role: by changing the effective class balance, it can alter the restricted-class projection and correct ranking errors induced by the raw imbalanced objective. We provide explicit improvement bounds quantifying the roles of approximation error, finite-sample estimation error, and synthetic distributional error. Simulation studies corroborate the theory, demonstrating limited gains under well-specification and nontrivial but nonmonotone improvements under misspecification.

23.
arXiv (CS.AI) 2026-06-15

Applicability Condition Extraction for Therapeutic Drug-Disease Relations

arXiv:2606.14031v1 Announce Type: new Abstract: Identifying conditions that a certain drug takes therapeutic effect on a target disease is crucial for clinical decision-making support. However, most existing biomedical information extraction methods have focused on identifying only relations between drugs and diseases, while largely overlooking the context-specific conditions where such relations can apply. To address this problem, we introduce the task of applicability condition extraction for therapeutic drug–disease relations from biomedical research literature. We create the first dataset that has manually annotated triples of drugs, diseases, and applicability conditions on biomedical paper abstracts with 1,119 drug-disease pairs. Using this dataset, we systematically evaluate the performance of a range of existing methods. In addition, we propose a new method that enhances LoRA to consider relations between drugs and diseases. Our method consistently outperforms strong baselines across different evaluation settings. The source code and dataset of this paper can be obtained from: https://github.com/guantingluo98/Drug-ACE

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

Forget Without Compromise: Nexus Sampling for Streaming KV-Cache Eviction Under Fixed Budgets

arXiv:2606.23961v1 Announce Type: new Abstract: Long-context and agentic LLM workloads push the KV cache past any fixed memory budget, forcing the inference stack to permanently evict tokens at every step of a continuous-inference stream. Existing methods all share the same template, a per-step direct-attention score followed by deterministic top-$K$ selection, which converts a single below-cutoff step into an irreversible verdict and permanently erases any subtly important token that direct attention cannot single out from noise. To address this challenge, we propose Nexus Sampling, a training-free eviction method that pairs Nexus scoring, an iterative walk over direct attention that surfaces bridge tokens, with weighted reservoir sampling, which retains tokens with inclusion probability in place of deterministic top-$K$. Theoretically, we show that Nexus Sampling dominates deterministic top-$K$ in long-run survival of subtly important tokens. Empirically, at 80% KV cache eviction, Nexus Sampling matches dense attention within 1% on LongBench while outperforming top-$K$ baselines on retrieval-heavy tasks, with up to 10x smaller per-sequence cache memory.

25.
medRxiv (Medicine) 2026-06-15

Entity-Aware Generation of Synthetic Clinical Progress Notes for Prostate Cancer using Large Language Model

Objectives: This study investigates large language models (LLMs) for clinical entity projection across substantial textual transformation. Specifically, we evaluate whether entities annotated in Spanish prostate cancer case reports can be preserved and explicitly projected when the source narratives are transformed into hospital-style clinical progress notes. Entity projection is treated as a generation-driven task, allowing paraphrase, condensation and narrative reorganisation, providing that clinically relevant entities remain recoverable as structured annotations. Methods: A corpus of 109 Spanish prostate cancer case reports was annotated using a silver-standard pipeline combining Spanish biomedical named-entity recognition with rule-based prostate-specific antigen (PSA) and Gleason extractors. The resulting silver-standard annotations were validated on a subset of generated notes against a gold-standard consensus produced by medical experts in prostate cancer. Four LLMs were evaluated for note generation and entity projection: GPT-5.4 Nano, Qwen 3.5:35B-A3B, GLM5 and Claude Sonnet 4.6. Entity-to-Entity (E2E) generation used XML-annotated cases as RAG-supported input, whereas Text-to-Entity (T2E) generation required models to generate and annotate notes directly from plain text cases. Zero-shot and few-shot prompting were tested. Projection quality was measured using precision, recall and F1-score, and complemented by LLM-as-a-judge evaluation using Kimi K2.6. Results: E2E consistently outperformed T2E, indicating that explicit entity-enriched in- put substantially facilitates entity preservation and localisation. GLM5 achieved the best E2E zero-shot result (F1 = 0.915), followed by Claude Sonnet 4.6 (F1 = 0.896). In T2E, few-shot prompting improved performance, with Claude Sonnet 4.6 reaching the highest score (F1 =0.718). Age, Gleason, Disease, Procedure, Duration and negation-related entities were robustly projected, whereas PSA and Dose showed less stable behaviour. Conclusion: LLMs can generate clinically plausible synthetic prostate cancer evolution notes while preserving a substantial proportion of source entities, particularly when explicit semantic annotations are provided as input. However, the lower and more variable performance observed in T2E highlights the difficulty of jointly generating clinical narratives and projecting entities without source-side information, especially for numerical and measure-related entities.