Academic Intelligence · Curated Daily

探索全球前沿学术脉络

AcademicHub 汇聚顶级期刊与预印本平台的实时文献。定制您的专属科研雷达,利用大语言模型自动生成交叉领域文献分析简报。

01.
arXiv (CS.LG) 2026-06-12

Circuit Synchronization Precedes Generalization: Causal Evidence from Fourier Structure in Grokking Transformers

arXiv:2606.12966v1 Announce Type: new Abstract: Grokking – where a transformer on modular arithmetic suddenly transitions from near-chance to near-perfect validation accuracy – is attributed to a Fourier circuit, but its timing, causal structure, and controllability remain poorly understood. We introduce the Frequency Synchronization Degree (FSD), a normalised, permutation-tested metric for Fourier circuit synchronisation requiring no prior circuit knowledge. Across nine modular addition configurations (primes p in {53, 71, 97, 113, 131}, three seeds), FSD synchronises 500-3,000 steps before grokking (mean lead +1,722 steps; all nine positive, sign-test p~0.004), and precedes a restricted-logit loss baseline (Nanda et al.'s excluded loss) in all nine cases, making it the earliest available predictor. We provide direct causal evidence that the inter-phase gap is a regularisation phenomenon: forking training at the FSD-ceiling step and varying weight decay lambda produces strictly monotone earlier grokking, with Delta_t proportional to 1/lambda. This law replicates across three primes (p in {53,97,131}; R^2=1.00 and R^2=0.99 for two clean cases), captured as Delta_t ~ C/lambda, consistent with (1/lambda)*log(||W_mem||/tau). Architecture ablations show an attention-only model groks with a strong FSD precursor; an MLP-only model never groks; a single-layer model's FSD lags, confirming the precursor is a multi-block circuit property.

02.
bioRxiv (Bioinfo) 2026-06-16

Better data, better trees: GenBank-GISAID deduplication and source-specific artifact masking in viral genomics

GenBank and GISAID are the primary repositories for viral genomic data, but integrating records across them remains a challenge. The same sequence could be made available in both databases without any cross-reference linking the two entries. Consequently, there is no systematic way to identify this redundancy, which compromises the compilation of representative, non-redundant large-scale datasets. In parallel, the growth of viral genomic data has increased the risk of systematic technical artifacts introduced during sequencing or assembly. These artifacts can inflate substitution rate estimates and degrade temporal signal, biasing evolutionary rate estimates. To address both challenges, here we present a formal, reproducible workflow integrating two newly developed complementary tools: G2G matcher for cross-repository harmonization and Lab-Specific Bias FILTer (LSBFILT) for masking of laboratory-specific artifacts. Using the Eastern/Central/South African (ECSA) chikungunya virus lineage as a proof-of-concept, we demonstrate that our integrated workflow restores temporal signal and provides a robust, curated dataset for downstream phylodynamic analyses. Critically, restricting masking of homoplastic sites to specific sequences reduces the substitution rate estimate from an inflated 8.517 x 10e-4; to 5.078 x 10e-4; substitutions/site/year and increases the coefficient of determination (R2) of the root-to-tip regression analysis from 0.353 to 0.677. By enabling systematic cross-repository harmonization and source-specific artifact masking, we provide the molecular epidemiological community with scalable tools to reconcile fragmented genomic data and reduce technical biases, fostering more accurate and reproducible phylogenetic analysis. G2G matcher is available at https://github.com/andrezaleite/G2G-Matcher, and LSBFILT at https://github.com/khourious/LSBFILT.

03.
arXiv (CS.CL) 2026-06-16

A Self Consistency Based Reranking for Narrative Question Answering

Narrative question answering (NQA) is a challenging task in natural language processing that requires models to understand long textual contexts, capture relationships across events, and generate coherent responses. Despite recent advances in pretrained language models, most existing approaches rely on a single decoding output during inference, making them sensitive to generation variability and often resulting in incomplete or inconsistent answers .To address this limitation, we propose a self-ensemble Self-Consistency-Based reranking framework for narrative question answering. The proposed method generates multiple candidate answers for each story-question pair and selects the final answer based on semantic agreement among the generated responses. This allows the model to explore diverse answer formulations while improving robustness through consensus-based selection without requiring modifications to the underlying architecture .The framework combines pretrained and fine-tuned language generation with multi-answer inference and similarity-based reranking. We evaluate the proposed approach on the NarrativeQA dataset using multiple models, including FLAN-T5 (Base and Small) and Pegasus-Large, under both baseline and fine-tuned settings .Experimental results demonstrate that the proposed method consistently improves performance across all models. In particular, FLAN-T5-Base achieves the best overall performance, improving from 82.32% to 86.66% (+4.34%) when combined with self-ensemble inference. Additionally, the largest improvement is observed with Pegasus-Large, which increases from 72.50% to 87.07% (+14.57%), highlighting the effectiveness of the proposed strategy.

04.
bioRxiv (Bioinfo) 2026-06-22

Benchmarking cell type annotation in spatial transcriptomics: resolving cellular hierarchies, biological fidelity, and dynamic cell states

Spatial transcriptomics enables the quantification of gene expression within its native tissue context, providing unprecedented insight into tissue architecture, cellular ecosystems, and local cell-cell interactions at regional and single-cell resolution. Accurate cell type annotation is a critical prerequisite for interpreting these data and is often the first and most essential step in downstream analysis. Despite rapid advances in computational methods, cell type annotation remains challenging and frequently requires extensive expert-driven manual curation based on marker-gene expression, spatial context, and prior biological knowledge. While early approaches relied primarily on transcriptional similarity, newer methods increasingly incorporate spatial information, histological features, and multimodal data to improve annotation accuracy. Nevertheless, reliable annotation remains difficult when biological interpretation requires fine-grained subtype resolution, particularly for platforms with limited gene panels, tissues undergoing dynamic cellular state transitions, and studies in which reference and query datasets differ substantially in biological context or technical modality. Here, we present a systematic benchmark of 20 state-of-the-art cell type annotation methods across four spatial transcriptomics datasets spanning diverse technologies, experimental conditions, cell numbers, and gene panel sizes. Importantly, all benchmark datasets contain expert-curated cell type labels, including well-resolved cell populations and subtype annotations, providing high-quality biological ground truth for evaluation. The benchmark encompasses both reference-based and reference-free methods representing a broad range of computational frameworks. Performance was assessed using conventional classification metrics, including accuracy and F1-based measures, together with structure-aware metrics that evaluate both cell-level annotation accuracy and preservation of higher-order biological organization. Across datasets, annotation performance varied substantially according to tissue context, reference-query similarity, and annotation granularity. Fine-grained subtype annotation and recovery of rare cell populations remained challenging for many methods, particularly in datasets capturing injury, repair, developmental, and regenerative processes characterized by continuous cellular state transitions. Notably, high classification accuracy did not necessarily correspond to preservation of global cellular relationships or biologically coherent downstream pathway and gene-set enrichment analyses. Overall, scANVI, Seurat, and TACCO consistently ranked among the top-performing methods, although their relative advantages were context dependent. Together, our results provide a comprehensive assessment of current annotation strategies for spatial transcriptomics and offer practical guidance for selecting methods that best align with specific biological questions, dataset characteristics, and analytical priorities.

05.
arXiv (quant-ph) 2026-06-19

Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles

arXiv:2604.16897v2 Announce Type: replace-cross Abstract: Tetraphenylpyrazine (TPP) and 2,3,4,5-tetraphenyl-1H-pyrrole (TePP) are closely related heterocycles bearing four phenyl substituents, whose structural similarity makes them a useful pair for comparing how intramolecular flexibility influences excited-state relaxation and emission in the gas phase and in the solid state. TPP is a prototypical solid-state luminescence enhancement (SLE) emitter, exhibiting a markedly increased quantum yield upon molecular aggregation. In contrast, TePP displays similar quantum yields in solution and solid state, characteristic of dual-state emission (DSE). This behaviour indicates that intramolecular rotations are already significantly hindered in the isolated-molecule regime, consistent with our previous observations for TPP and other solid-state emitters (Hernández-Rodríguez et al., ChemPhysChem, 2024, 25, e202400563). To unravel the excited-state dynamics underlying this contrasting behaviour, we performed mixed quantum-classical trajectory simulations on a single molecule of TPP and TePP employing the surface-hopping method. Twelve singlet states were included at the TD-B3LYP-D3/def2-SVP level, which were previously benchmarked against coupled cluster methods. Simulated observables such as gas phase ultrafast electron diffraction (GUED) and time-resolved fluorescence (TR-FL) signals allow us to dissect the distinct deactivation pathways operating in both systems in the gas phase, while also providing mechanistic insight into how these pathways are expected to evolve in solution and solid-state environments.

06.
arXiv (math.PR) 2026-06-17

A note on the $\mathcal{W}_2$-convergence rate of the empirical measure of an ergodic $\mathbb{R}^d$-valued diffusion

arXiv:2502.07704v2 Announce Type: replace Abstract: In this note, we consider a Stochastic Differential Equation under a strong confluence and Lipschitz continuity assumption of the coefficients. For the unique stationary solution, we study the rate of convergence of its empirical measure toward the invariant probability measure. We provide rate for the Wasserstein distance in the mean quadratic and almost sure sense.

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

Convex training of Lipschitz-regularized shallow neural networks

arXiv:2606.19652v1 Announce Type: new Abstract: In this work, we introduce a training procedure for shallow neural networks that promotes robustness against adversarial attacks. We solve a non-convex Lipschitz-regularized training program by introducing a convex restriction that can be efficiently solved to global optimality. Our approach can be employed as a post-processing step by taking a pre-trained network as an initial solution to then solving the convex program whose optimal network is guaranteed to be no worse than the initial one. We illustrate the improvements of our training procedure with experiments using real world datasets for regression tasks under an adversarial setting. We show numerically that solving our proposed convex program yields networks with lower objective values on the Lipschitz-regularized program compared to existing methods. Additionally, we show that on certain datasets, networks obtained using our convex training program are both more accurate and robust with respect to adversarial attacks.

08.
arXiv (CS.CV) 2026-06-19

SketchKeyAnime: Reference-anchored Sparse Key-Sketch Animation Synthesis

Traditional animation production relies heavily on manual drawing and iterative refinement, particularly for key-pose design, in-betweening, and character coloring. While existing animation and video generation methods have made notable progress, they typically depend on RGB boundary frames, dense frame-wise conditions, or complete sketch sequences, limiting their applicability under low-cost input conditions. We present SketchKeyAnime, a video diffusion framework for generating structurally controllable, appearance-consistent, and temporally coherent animations from sparse key-sketch inputs. Given a single reference RGB image and a few temporally indexed key sketches, SketchKeyAnime introduces a dual-branch conditioning mechanism to encode local geometric constraints alongside semantic-temporal context. It leverages Sketch Cross Attention to fuse reference image and sketch conditions with learnable gating, and incorporates an Adaptive Weighted Loss to strengthen supervision on key-sketch frames and line-art regions. Experimental results on the Aesthetic subset of Sakuga-42M show that our approach consistently outperforms representative animation interpolation and sketch-guided generation baselines. Compared to the best-performing baseline, SketchKeyAnime reduces EDMD by 31.9\% and FVD by 9.5\%, demonstrating superior sketch fidelity and temporal coherence, while achieving the best overall performance across most quantitative metrics. These results validate the proposed framework and highlight its potential for low-cost, highly controllable animation creation.

09.
arXiv (CS.AI) 2026-06-17

MapSatisfyBench: Benchmarking Satisfaction-Aware Map Agents through Behavior-Grounded Implicit Decision Factors

arXiv:2606.17453v1 Announce Type: new Abstract: Large language model agents are increasingly integrated into map services. Since map services are embedded in everyday-life scenarios rather than professional task settings, users often express their needs informally, resulting in underspecified queries with many unspoken needs, namely, implicit decision factors that are critical for user satisfaction. Although clarification is an effective way to mitigate this issue, it increases user burden in daily interaction, and a capable agent should first proactively recover such factors from available information sources. However, evaluating this ability is challenging. The first challenge is to determine which implicit decision factors are suitable for evaluation. A factor is evaluable only if it affects user acceptance and can be recovered from information available to the agent before it responds. Second, user satisfaction cannot be reliably represented by a single reference answer, requiring a benchmark that converts satisfaction-relevant factors into objective and quantifiable evaluation targets. To address these challenges, we propose a restore-identify-filter framework that reconstructs complete user needs from behavior-chain evidence, identifies implicit decision factors, and retains only those supported by pre-query evidence. Building on this methodology, we construct MapSatisfyBench from large-scale, real-world anonymized user data and annotate ground truth from five dimensions and enables full-chain evaluation of satisfaction-aware map agents. Experiments show that current agents generally perform well on explicit task completion, but remain limited in satisfying implicit decision factors and proactively acquiring the evidence needed for satisfaction-aware decisions. These findings establish MapSatisfyBench as a benchmark for shifting map-agent evaluation from task completion toward satisfaction-aware spatial decision making.

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

Utility-Diversity Aware Online Batch Selection for LLM Supervised Fine-tuning

Supervised fine-tuning (SFT) is a commonly used technique to adapt large language models (LLMs) to downstream tasks. In practice, SFT on a full dataset is computationally expensive and sometimes suffers from overfitting or bias amplification. This facilitates the rise of data curation in SFT, which prioritizes the most valuable data to optimze. This work studies the online batch selection family that dynamically scores and filters samples during the training process. However, existing popular methods often (i) rely merely on the utility of data to select a subset while neglecting other crucial factors like diversity, (ii) rely on external resources such as reference models or validation sets, and (iii) incur extra training time over full-dataset training. To address these limitations, this work develops UDS (Utility-Diversity Sampling), a framework for efficient online batch selection in SFT. UDS leverages the nuclear norm of the logits matrix to capture both data utility and intra-sample diversity, while estimating inter-sample diversity through efficient low-dimensional embedding comparisons with a lightweight memory buffer of historical samples. Such a design eliminates the need for external resources and unnecessary backpropagation, securing computational efficiency. Experiments on multiple benchmarks demonstrate that UDS consistently outperforms state-of-the-art online batch selection methods under varying data budgets, and significantly reduces training time compared to full-dataset fine-tuning. Code is available at https://github.com/gfyddha/UDS.

11.
arXiv (CS.LG) 2026-06-24

Scalable Physics-Inspired Transformers for Spin Glasses

arXiv:2606.22984v2 Announce Type: replace-cross Abstract: Efficient sampling of the Boltzmann distribution in frustrated spin glasses is central to statistical mechanics and combinatorial optimization. Despite advances in machine-learning-based approaches, two issues persist: limited understanding of why variational models fail to benefit from increased scale, unlike the monotonic scaling law of large language models; and high computational cost on large systems that negates advantages over classical sampling methods. Here, we develop a physics-inspired transformer with interpretable sparse attention and spin-tailored positional embeddings to address these challenges. By further leveraging FlashAttention for parallel ancestral sampling, it achieves up to two orders of magnitude speedup over vanilla variational autoregressive networks, enabling neural-network simulations of spin-glass systems to unprecedented sizes on a single GPU. It can resolve full probability distributions, free energies, and overlap statistics across temperatures, for Sherrington-Kirkpatrick and 2D or 3D Edwards-Anderson models, where existing machine-learning methods encounter limitations at certain temperatures. This framework thus establishes a scalable paradigm for frustrated spin-glass systems.

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

SkillChain: Closing the Loop on Skill Evolution for Image-Based E-Commerce AI Assistants

Image-based AI assistants are now deployed at production scale on e-commerce platforms, where a single uploaded image can trigger fundamentally different user intents: product search, style recommendation, visual encyclopedia, or utility tool calls, each demanding its own response format, tool invocation, and domain knowledge. Without per-intent behavioral constraints, LLM-based systems conflate these heterogeneous modes and fall short of domain quality standards, while the breadth and dynamism of the intent space render manual engineering infeasible. To address this, we present SkillChain, which closes the production feedback loop on Skill evolution, automating the lifecycle of Skills through three stages: Skill Creator for bootstrapping from task specs and trajectories, Route Optimizer for routing alignment, and Body Refiner for iterative Skill Body refinement via dual-path LLM-Judge evaluation. Deployed on a production-scale e-commerce image assistant, SkillChain substantially improves aggregate response quality, with the strongest gains on structural compliance and content quality; a one-week online A/B experiment further confirms significant gains in user engagement, content consumption, and long-term retention.

13.
arXiv (quant-ph) 2026-06-17

A matching decomposition algorithm for simulating quantum walk Hamiltonians

arXiv:2601.11418v3 Announce Type: replace Abstract: In this work, we present a new algorithm for generating quantum circuits that efficiently implement continuous time quantum walks on arbitrary simple sparse graphs. The algorithm, called matching decomposition, works by decomposing a continuous-time quantum walk Hamiltonian into a collection of exactly implementable Hamiltonians corresponding to matchings in the underlying graph followed by a novel graph compression algorithm that merges edges in the graph. We develop a greedy matching heuristic and a compression-aware matching heuristic, both of which can be used in the quantum circuit algorithm. Lastly, we convert the walks to a circuit and Trotterize over these components. The dynamics of the walker on each edge in the matching can be implemented in the circuit model as sequences of CX and CRx gates. We do not use Pauli decomposition when implementing walks along each matching. Furthermore, we compare greedy (compression-aware) matching decomposition to a standard Pauli-based simulation pipeline and find that greedy (compression-aware) matching decomposition consistently yields substantial resource reductions, requiring up to 43$\%$ (70\%) fewer controlled gates and up to 54$\%$ (75\%) shallower circuits than Pauli decomposition across multiple graph families. Finally, we also present examples and theoretical results for when matching decomposition can exactly simulate a continuous-time quantum walk on a graph.

14.
medRxiv (Medicine) 2026-06-11

Beyond External Load: Integrative Immune Monitoring Reveals Injury-Predictive Signals in the Athlete's Internal State

Abstract (already in the PDF; paste if a box is required): Injury risk prediction in elite football relies almost exclusively on external load metrics derived from GPS tracking, overlooking the molecular state of the athlete. We monitored 26 male players from FC Barcelona's first team across the 2025 calendar year, integrating GPS-derived training load with longitudinal blood-based immune monitoring (systemic inflammation and TCR-derived immune age). Immune age acceleration and inflammation were elevated in the 14 days preceding musculoskeletal injuries. A logistic regression model combining external load, inflammation, immune age acceleration, and career injury history reached an overall AUC of 0.678 and a mean per-player AUC of 0.754 (SD 0.146), improving on a GPS-only baseline of 0.541. Applied to 2026 data, the frozen model ranked players who later sustained non-contact musculoskeletal injuries high in the risk distribution. Together, our data suggest multimodal immune monitoring in elite football to reveal the athlete's internal physiological state, which carries injury-relevant information that external load alone does not capture.

15.
arXiv (CS.CV) 2026-06-18

EDoF-NeRF: extended depth-of-field neural radiance fields using a coded aperture camera

We propose a method for extending the depth-of-field (DoF) to construct high-fidelity neural radiance fields (NeRF) – an emerging technique for rendering photorealistic novel views from a dataset of images captured at different viewpoints, based on implicit neural representations. The trade-off between DoF and light quantity is inherent not only in conventional cameras but also in NeRF, since the datasets used by NeRF are captured by these cameras. To address this issue, we introduce a coded aperture placed at the camera pupil, preserving spatial frequency components under defocused conditions. We develop a camera model incorporating coded apertures into NeRF, allowing direct input of coded images and enabling the generation of novel views with an extended DoF. We validate the proposed method, termed extended DoF-NeRF (EDoF-NeRF), through simulations and experiments, demonstrating its superior performance compared to conventional aperture cameras.

16.
bioRxiv (Bioinfo) 2026-06-11

Tumour evolution as ground truth for cancer whole-genome sequencing

Cancer genomes are shaped by evolutionary processes that couple mutagenesis, clonal selection, chromosomal instability, spatial growth and treatment response into structured genomic patterns, yet current benchmarking strategies largely ignore this evolutionary dependency. Here, we present SCOUT, a large-scale synthetic whole-genome sequencing resource of over 200 samples, designed for systematic benchmarking of tumour genomic analysis and evolutionary inference under controlled evolutionary ground truth. Unlike conventional task-specific simulations, SCOUT models tumour evolution as a latent generative process that simultaneously shapes mutations, copy-number alterations, variant allele frequencies, mutational signatures and clonal architectures. SCOUT recapitulates key features of solid and haematological malignancies, including driver mutations, chromosomal instability, intratumour heterogeneity, spatial sampling and treatment-associated evolutionary dynamics in tumour and matched-normal longitudinal and multi-region sequencing designs. Using SCOUT, we benchmarked widely used methods for somatic variant detection, copy-number analysis, mutational signature inference and tumour evolutionary reconstruction. Across analytical tasks, performance deteriorated in low-purity, highly subclonal and structurally complex tumours, while spatial sampling bias and hypermutation generated spurious evolutionary signals that confounded tumour interpretation across multiple inference layers. Evolutionary simulations further distinguished lineage-restricted genetic bottlenecks from multi-lineage resistance dynamics associated with tumour plasticity. Tumour purity consistently exerted a stronger effect on inference accuracy than sequencing depth. Together, our results establish evolutionary ground truth as a prerequisite for reproducible benchmarking and biologically interpretable analysis of cancer whole-genome sequencing data.

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

Interactive Pareto navigation for deep multi-task learning

arXiv:2606.19521v1 Announce Type: new Abstract: In multi-task learning, handling an increasing number of objectives can quickly become challenging, both in terms of the computational resources and the decision maker's capacity to choose appropriate trade-offs. A widely used approach is thus to aggregate the individual losses in a single loss function by a weighted sum. This often fails to capture either the decision maker's preferences as a result of the shape of the Pareto front, or requires multiple adjustments and computations which becomes prohibitively expensive in deep learning applications. To address these issues, we introduce a novel framework, Preference Pareto Exploration (PPE), which enforces the decision maker's preferences while accounting for the geometry of the Pareto set in an interactive exploration process. PPE is based on a predictor-corrector method that performs predictor steps tangential to the manifold of Pareto-optimal solutions, following the decision maker's preference. The subsequent corrector step results in a new trade-off reflecting this preference. To avoid explicit Hessian computations when characterizing the tangent space of the manifold, we employ a Krylov subspace method that relies solely on matrix-vector products. These products can be efficiently obtained via automatic differentiation, ensuring both efficiency and robustness throughout the optimization process. The method's functionality and performance are demonstrated using both toy problems and examples from deep learning.

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

Scaling Human and G2P Supervision for Robust Phonetic Transcription

Expert phonetic annotation is costly, especially for non-standard dialects and atypical speech. A common alternative is using Grapheme-to-Phoneme (G2P) models to auto-generate phonetic labels from text transcripts at scale. We study how automatic phonetic transcription performance scales with human and G2P supervision in English. Using a curated 80-hour benchmark spanning native, non-native and post-stroke speech, we identify a supervision quality threshold: G2P supervision helps only when fewer than 20-30 hours of human annotation are available. Beyond this threshold, it provides no significant benefit and can reduce cross-dialect robustness. What is effective after this threshold is ASR pretraining which we use to achieve a 2.3x reduction in weighted phone feature error rate over prior systems, with strong gains on non-native and aphasic speech. These results suggest that quantity-driven G2P scaling may yield diminishing returns for robust generalization.

19.
Nature (Science) 2026-06-22

Stereoretentive decarbonylative C(sp<sup>3</sup>)-C(sp<sup>3</sup>) cross-coupling

作者:

While C(sp3)–C(sp3) bond-forming cross-coupling methods have become more common, stereocontrolled bond-formation remains a challenge,1 despite its importance for drug discovery, where there is a emerging demand for molecules with increased sp3 character.2-4 Enantiospecific cross-coupling approaches would complement advances in enantioselective coupling,5-8 but have been limited to specialized substrates with lower availability5,9 because stereospecific oxidative addition of more abundant chiral alkyl electrophiles is unknown.10 Inspired by the classic, stereoretentive Curtius rearrangement,11 herein we disclose a catalytic strategy that proceeds by an analogous stereoretentive decarbonylation step to form a versatile chiral alkylnickel intermediate from easily-available chiral amino-acid and α-hydroxy-acid derivatives. The chiral alkylnickel intermediates decompose and/or racemize on the order of minutes, but are sufficiently stable to enable stereoretentive cross-electrophile coupling12 with alkyl radicals (derived from alkyl iodides) at relatively low temperature (22-40 °C). This mechanistic strategy provides a straightforward approach to stereocontrolled C(sp3)–C(sp3) bond formation, including diastereomers that are inaccessible by stereoselective radical mechanisms. The “metallo-Curtius” strategy described in this study lays a mechanistic foundation for the development many new stereospecific cross-coupling reactions.

20.
arXiv (math.PR) 2026-06-11

Percolation phase transition on planar spin systems

arXiv:2105.13314v2 Announce Type: replace Abstract: In this article we study the continuity and sharpness of the phase transition for percolation models defined on top of planar spin systems. The two examples that we treat in detail concern the Glauber dynamics for the Ising model and a Dynamic Bootstrap process. For both of these models we prove that their phase transition is continuous and sharp, providing also quantitative estimates on the two point connectivity. The techniques that we develop in this work can be applied to a variety of different percolation models based on spin-flip dynamics. We also discuss some of the problems that can be tackled in a similar fashion.

21.
arXiv (CS.AI) 2026-06-18

A Reproducible Log-Driven AutoML Framework for Interpretable Pipeline Optimization in Healthcare Risk Prediction

arXiv:2605.21528v2 Announce Type: replace-cross Abstract: Accurate disease risk prediction is challenged by heterogeneous features, limited data, and class imbalance. This study presents yvsoucom-iterkit, a deterministic AutoML framework that models pipeline optimization as a configuration-level system with full reproducibility and traceable execution logs, enabling systematic analysis of component attribution, interactions, similarity, and cross-seed robustness. Experiments on the Pima Indians Diabetes and Stroke datasets across more than 18,000 pipeline configurations reveal a structured yet partially redundant search space, where performance is dominated by a small subset of interacting components. Ensemble models achieve stable performance, reaching a Weighted-F1 of 0.89 on Pima and 0.94 on Stroke. Macro-F1 reaches approximately 0.88 on Pima but drops to 0.6560 on Stroke due to severe imbalance. Cross-seed experiments show that ensembles reduce variance compared to single models. Friedman testing ($p < 0.05$) confirms significant ranking differences across configurations. Based on analysis of component attribution, interaction, and similarity, optimal configuration design reveals dataset-dependent behavior. For the Pima dataset, computational efficiency benefits from simplified search spaces where redundant components can be removed, with split ratio playing a key role. In contrast, the Stroke dataset requires enhanced imbalance-aware strategies, where RandomOverSampler improves Macro-F1 from 0.6560 to 0.6766. These findings demonstrate that effective AutoML optimization is achieved through optimal configuration design, where carefully constraining the search space to high-impact components can improve performance, stability, and interpretability while reducing unnecessary search complexity.

22.
arXiv (CS.AI) 2026-06-12

Mining Architectural Quality Under Agentic AI Adoption: A Causal Study of Java Repositories

arXiv:2606.13298v1 Announce Type: cross Abstract: AI coding tools are now used by a majority of developers, and agentic use of these tools has popularized the practice colloquially called "vibe coding". Yet causal evidence on their effect on software architecture is scarce. Prior causal work has measured code-level outcomes (complexity, static analysis warnings); whether such degradation propagates to architecture-level outcomes remains unknown. We mine 151 open-source Java repositories, 74 with detectable agentic AI adoption (identified via configuration files and Co-Authored-By commit trailers) and 77 propensity-matched controls, across a 13-month per-repository window yielding 1,811 monthly Arcan snapshots. We estimate the causal effect of adoption on architectural smell density (ASD) with a staggered difference-in-differences design and the Borusyak imputation estimator, applying a causal design recently used for code-level metrics to the architecture level. Total smell counts are essentially unchanged (+1.1%, p = 0.82) while lines of code grow +12.8% (p = 0.003); the resulting 6.7% ASD decline (p = 0.004) is therefore a denominator effect rather than an architectural improvement. Per-type estimates and robustness checks (wild cluster bootstrap, Lee bounds, stale-observation sensitivity) corroborate the pattern; pre-trends are flat (Wald p = 0.90), consistent with parallel trends. Density-normalized outcomes can mislead when treatment affects system size: raw counts and explicit decomposition are required for causal mining studies of AI tool adoption. The complete replication package, including the curated 151-repository monthly panel, is publicly available.

23.
arXiv (CS.LG) 2026-06-17

Towards Fast GNN Surrogates for CO2 Migration in Complex Geological Formations

arXiv:2606.17180v1 Announce Type: new Abstract: This chapter discusses how a data-driven machine learning approach can reproduce key aspects of the physical behavior of multiphase flows in complex geological formations. We propose an end-to-end graph neural surrogate tailored to CO$_2$ plume migration forecasting in geological storage. The method is evaluated on the SPE11A benchmark, a well-known industry test case designed to assess CO$_2$ storage scenarios and characterized by sharp gas-water interfaces, strong advective transport, and rapid convective mixing with fingering development. The benchmark is reformulated as a graph in which nodes represent computational cells and edges encode transmissibility-based interactions enriched with geometric attributes. Directional transport arising from grid geometry, permeability contrasts, and geological heterogeneity is captured through an anisotropic message-passing mechanism, where interaction weights are computed via geometry-conditioned edge embeddings, biasing message aggregation toward physically relevant transport directions. Temporal evolution is modeled in latent space using an autoregressive residual formulation trained with multi-step supervision. The proposed model produces competitive forecasts of gas saturation and liquid-phase density, which are key indicators for CO$_2$ storage monitoring, with cumulative errors that remain moderate over extended forecasting horizons.

24.
arXiv (CS.LG) 2026-06-16

Model Stealing Through the Lens of Model Multiplicity

arXiv:2606.15493v1 Announce Type: new Abstract: Model stealing attacks, where adversaries create high-fidelity surrogate models, are a significant threat to the intellectual property of machine learning services. Conventional wisdom suggests these surrogates could provide adversaries with economic leverage comparable to the original service providers. This paper challenges this assumption by evaluating model stealing attacks beyond mere fidelity to the target model. Because query-based extraction provides only partial supervision of the target's input-output behavior, the surrogate is not uniquely identified: many near-optimal surrogates can achieve comparable fidelity while differing in deployment-relevant properties. Instead of performing a classic learning-based model stealing attack, we compute the Rashomon Set (i.e., the set of almost-equally-accurate models) of surrogate models, and evaluate its diversity using multiplicity metrics (ambiguity, discrepancy, and Rashomon Capacity) and group fairness metrics. Across tabular, medical imaging, and NLP tasks, our experiments on real-world datasets reveal that despite exhibiting similar fidelity to the target model, surrogate models can display significant variances in other critical performance metrics. These findings cast doubt on the presumed equivalence between high-fidelity surrogates and the target model in practical deployment scenarios.

25.
arXiv (CS.CL) 2026-06-12

Language Model Circuits Are Sparse in the Neuron Basis

The high-level concepts that a neural network uses to perform computation need not be aligned to individual neurons (Smolensky, 1986). Language model interpretability research has thus turned to techniques which decompose the neuron basis into more interpretable units of model computation, such as sparse autoencoders (SAEs). However, not all neuron-based representations are uninterpretable. For the first time, we empirically show that MLP neurons are as sparse a feature basis as SAEs. We use this finding to develop an end-to-end gradient-based attribution pipeline for circuit tracing on the MLP neuron basis, which surfaces causally effective neurons on a variety of tasks. On a standard subject-verb agreement benchmark (Marks et al., 2025), a circuit of $\approx 10^2$ MLP neurons is enough to control model behaviour. On the multi-hop city-state-capital task from (Lindsey et al., 2025), we find a circuit in which small sets of neurons encode specific latent reasoning steps (e.g. mapping a city to its state), and can be steered to change the model's output. This work thus advances automated interpretability of language models without imposing additional training costs.