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.CV) 2026-06-15

LiAuto-GeoX: Efficient Grounded Driving Transformer

Dense 3D reconstruction has demonstrated immense potential for spatial understanding, yet its viability as a real-time, onboard representation for autonomous driving remains an open challenge. Existing large-scale visual geometry models typically require substantial computational resources and lack the long-range geometric fidelity, surround-view consistency, and real-time efficiency demanded by dynamic driving environments. To bridge this gap, we present LiAuto-GeoX, an efficient grounded driving transformer designed for deployable, ego-centric 3D scene understanding. Our approach begins by learning a high-capacity driving geometry model from large-scale surround-view data, utilizing sparse LiDAR priors to provide robust geometric grounding in distant, ambiguous, or structure-sparse regions. We then instantiate this capability into a highly compact 155M-parameter onboard model through a novel geometry-preserving distillation framework. This framework employs mask-guided depth-aware distillation to retain fine-grained metric structures by emphasizing geometrically informative regions, and relative-pose relational distillation to enforce cross-view spatial consistency through pose-induced geometric relations. Extensive evaluations reveal that LiAuto-GeoX runs at 220 FPS on KITTI while maintaining high-fidelity dense reconstruction, enabling real-time deployment. The learned geometry transfers seamlessly to downstream autonomy tasks, achieving 90.6 PDMS in trajectory prediction, 24.63 mIoU in occupancy prediction, and 47.67 IoU in future-frame prediction. These all demonstrate that efficient dense 3D reconstruction can transcend its traditional role as a perception target to serve as a scalable, foundational geometric representation for next-generation autonomous driving.

02.
arXiv (CS.CV) 2026-06-15

Optimizing Rank for High-Fidelity Implicit Neural Representations

Implicit Neural Representations (INRs) based on vanilla Multi-Layer Perceptrons (MLPs) are widely believed to be incapable of representing high-frequency content. This has directed research efforts towards architectural interventions, such as coordinate embeddings or specialized activation functions, to represent high-frequency signals. In this paper, we challenge the notion that the low-frequency bias of vanilla MLPs is an intrinsic, architectural limitation to learn high-frequency content, but instead a symptom of stable rank degradation during training. We empirically demonstrate that regulating the network's rank during training substantially improves the fidelity of the learned signal, rendering even simple MLP architectures expressive. Extensive experiments show that using optimizers like Muon, with high-rank, near-orthogonal updates, consistently enhances INR architectures even beyond simple ReLU MLPs. These substantial improvements hold across a diverse range of domains, including natural and medical images and novel view synthesis, with up to +9 dB PSNR over the same architecture. Code is available at (https://rank-inrs.github.io).

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

Q-Learning with Fine-Grained Gap-Dependent Regret

arXiv:2510.06647v2 Announce Type: replace-cross Abstract: We study fine-grained gap-dependent regret bounds for model-free reinforcement learning in episodic tabular Markov Decision Processes. Existing model-free algorithms achieve minimax worst-case regret, but their gap-dependent bounds remain coarse and fail to fully capture the structure of suboptimality gaps. We address this limitation by establishing fine-grained gap-dependent regret bounds for both UCB-based and non-UCB-based algorithms. In the UCB-based setting, we develop a novel analytical framework that explicitly separates the analysis of optimal and suboptimal state-action pairs, yielding the first fine-grained regret upper bound for UCB-Hoeffding (Jin et al., 2018). To highlight the generality of this framework, we introduce ULCB-Hoeffding, a new UCB-based algorithm inspired by AMB (Xu et al.,2021) but with a simplified structure, which enjoys fine-grained regret guarantees and empirically outperforms AMB. In the non-UCB-based setting, we revisit the only known algorithm AMB, and identify two key issues in its algorithm design and analysis: improper truncation in the $Q$-updates and violation of the martingale difference condition in its concentration argument. We propose a refined version of AMB that addresses these issues, establishing the first rigorous fine-grained gap-dependent regret for a non-UCB-based method, with experiments demonstrating improved performance over AMB.

04.
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.

05.
bioRxiv (Bioinfo) 2026-06-11

DLDN-Bench: A Benchmark Framework for Deep Learning de Novo Peptide Sequencing in Proteomics

De novo peptide sequencing is an essential approach for analyzing mass spectrometry data because it enables the identification of novel peptides without relying on protein sequence databases. Recent advances in deep learning have substantially improved the performance of de novo sequencing methods, but the rapid emergence of new models has led to heterogeneous evaluation practices and limited comparability. To address this, we introduce DLDN-Bench, a benchmark framework including a set of benchmark datasets derived from human muscle biopsy mass spectrometry data retrieved from PRIDE and annotated through consensus across multiple widely used database search engines. Using these datasets, we systematically benchmark recent deep learning-based de novo sequencing tools alongside traditional approaches. Performance is assessed using established metrics, including precision and coverage relative to a pseudo-ground truth defined by cross-engine agreement. To demonstrate the utility of DLDN-Bench, we benchmark four recent deep learning models and make all results publicly available. This benchmark framework provides a standardized basis for comparing state-of-the-art methods and offers an extensible resource for evaluating future tools in de novo peptide sequencing.

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

A Gradient-based Causal Discovery Framework with Applications to Complex Industrial Processes

arXiv:2507.11178v3 Announce Type: replace-cross Abstract: With the advancement of deep learning technologies, various neural network-based Granger causality models have been proposed. Although these models have demonstrated notable improvements, several limitations remain. Most existing approaches adopt the component-wise architecture, necessitating the construction of a separate model for each time series, which results in substantial computational costs. In addition, imposing the sparsity-inducing penalty on the first-layer weights of the neural network to extract causal relationships weakens the model's ability to capture complex interactions. To address these limitations, we propose Gradient Regularization-based Neural Granger Causality (GRNGC), which requires only one time series prediction model and applies $L_{1}$ regularization to the gradient between model's input and output to infer Granger causality. Moreover, GRNGC is not tied to a specific time series forecasting model and can be implemented with diverse architectures such as KAN, MLP, and LSTM, offering enhanced flexibility. Numerical simulations on DREAM, Lorenz-96, fMRI BOLD, and CausalTime show that GRNGC outperforms existing baselines and significantly reduces computational overhead. Meanwhile, experiments on real-world DNA, Yeast, HeLa, and bladder urothelial carcinoma datasets further validate the model's effectiveness in reconstructing gene regulatory networks.

07.
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.

08.
arXiv (CS.LG) 2026-06-12

ProtoX-AD: Self-Explainable Time Series Anomaly Detection and Characterization

arXiv:2606.13277v1 Announce Type: cross Abstract: Recent advances in time series anomaly detection (TSAD) have highlighted the effectiveness of self-supervised classification-based approaches. These methods apply transformations to normal training samples, training a classifier to recognize transformation-specific patterns that help identify anomalies through increased classification errors. Despite their strong performance, a significant challenge is their lack of explainability, as they provide limited insight into the characteristics of flagged anomalies. To address this limitation, we propose ProtoX-AD, a prototype-based self-explainable framework for self-supervised TSAD. ProtoX-AD learns transformation-aware latent representations alongside interpretable prototypes, enabling both accurate anomaly detection and the identification of distinct anomalous profiles through prototype-based explanations. Additionally, it allows for systematic analysis of how transformation design impacts detection performance and explainability. Experimental results on synthetic and real-world datasets demonstrate that ProtoX-AD achieves detection performance comparable to its black-box counterparts while offering more consistent and semantically meaningful explanations than existing explainable baselines. Our code is publicly available at https://github.com/Aitorzan3/ProtoX-AD.

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

Geometric and Stochastic Analysis of Discontinuities in Sparse Mixture-of-Experts

arXiv:2606.19036v1 Announce Type: new Abstract: Sparse Mixture-of-Experts (SMoE) architectures are now widely deployed in state-of-the-art language and vision models, where conditional routing allows scaling to very large networks. However, this very Top-$k$ expert selection that enables conditional routing also renders the SMoE map inherently discontinuous. In the vicinity of these discontinuity surfaces, even inputs that are arbitrarily close may activate substantially different sets of experts resulting in significantly different outputs. In this work we give a rigorous geometric and stochastic analysis of these discontinuities. We first classify them by order, determined by the number of tied experts at a switching event. Using measure-theoretic slicing arguments, we establish asymptotic volume estimates for the thickened discontinuity surfaces, showing that lower-order discontinuity sets dominate, whereas higher-order ones occupy a vanishingly small relative volume. Next, modeling random perturbations in the input space via a diffusion process, we prove that the path eventually encounter a discontinuity, and moreover that the first hit almost surely occurs on an order-1 discontinuity with explicit finite-time probability bounds. We further derive occupation-time bounds that quantify the duration the random path spend in the neighborhoods of each discontinuity order. These theoretical results imply that inputs are more likely to lie near lower order discontinuities. Motivated by this insight, we propose a simple smoothing mechanism that can be directly applied to existing SMoEs, softly incorporating experts near discontinuities; our analysis guarantees that the added computational overhead remains small while providing localized smoothing near discontinuities, and experiments across language and vision tasks show that smoothing not only enforces continuity of the SMoE map but also enhances empirical performance.

10.
medRxiv (Medicine) 2026-06-15

Reaching out-of-school girls with HPV vaccination: A qualitative evaluation in six low- and middle-income countries using the RE-AIM framework

Background Infection with human papillomavirus (HPV), the primary cause of cervical cancer, disproportionately affects women in low- and middle-income countries (LMICs). While school-based vaccination of adolescent girls against HPV is highly effective, this strategy systematically excludes out-of-school (OOS) girls. Using the RE-AIM framework, we explored strategies to reach OOS girls with HPV vaccination across six African and Asian LMICs. Methods We conducted semi-structured key informant interviews with 32 vaccination program stakeholders from Cambodia, Cameroon, Kenya, Malawi, Mozambique, and Uganda between May and September 2024. Interviews explored countries implementation successes, challenges, and strategies to reach OOS girls with HPV vaccination and sustainability considerations. Data were analyzed using a hybrid team-based thematic analysis approach guided by the RE-AIM framework. Results Community outreach-based strategies, typically integrated into routine immunization outreach, were identified as the most effective approach to reach OOS girls with HPV vaccination. Targeted strategies, such as locating outreach clinics in community venues frequented by OOS girls (e.g., churches, markets) enhanced implementation. Perceived effectiveness of these strategies varied across participants, and formal assessment of effectiveness was constrained by the absence of disaggregated vaccination coverage data by school enrollment status. Some subpopulations of OOS girls (i.e., girls in nomadic or migrant communities, urban OOS girls) were not readily reached through standard outreach approaches, prompting implementation of adapted and tailored strategies for these subpopulations. Costs associated with conducting outreach in harder-to-reach areas were major barriers to reaching OOS girls, presenting challenges to the sustainability and cost-effectiveness of these approaches. Conclusions Routine community outreach platforms were widely perceived as most effective for reaching OOS girls. Strengthening disaggregated monitoring systems, adapting outreach for harder-to-reach subpopulations of OOS girls, and financing delivery models for tailored outreach strategies will be critical to improving equitable HPV vaccine coverage among OOS girls.

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

Weakly Supervised Segmentation as Semantic-Based Regularization

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

12.
arXiv (CS.LG) 2026-06-15

More with LESS – Local Scene Representations for Tactile Imaging

arXiv:2606.14344v1 Announce Type: new Abstract: Tactile imaging seeks to reconstruct the internal structure of soft objects through touch sensing, with applications in medical diagnosis and robotic manipulation. Recent self-supervised learning approaches have shown promising results, but rely on global, unstructured representations and robot-controlled sensing, limiting generalization and practical use. We propose Local Encoder for Spatial Sensing (LESS), an object-centric tactile representation that exploits the local nature of touch. The tactile scene is modeled as a grid of recurrent encoders with local receptive fields, whose states are fused to reconstruct 2D or 3D images of internal structure. This compositional design enables strong generalization: models trained on single-inclusion phantoms accurately image objects with multiple inclusions and varying sizes. The local structure further supports spatial uncertainty estimation. In addition, we enable hand-held tactile imaging via external pose tracking and human-like palpation data, and extend tactile imaging to full 3D reconstruction.

13.
arXiv (quant-ph) 2026-06-16

Entangled states are typically incomparable

arXiv:2406.03335v2 Announce Type: replace Abstract: Consider a bipartite quantum system, where Alice and Bob jointly possess a pure state $|\psi\rangle$. Using local quantum operations on their respective subsystems, and unlimited classical communication, Alice and Bob may be able to transform $|\psi\rangle$ into another state $|\phi\rangle$. Famously, Nielsen's theorem [Phys. Rev. Lett., 1999] provides a necessary and sufficient algebraic criterion for such a transformation to be possible (namely, the local spectrum of $|\phi\rangle$ should majorise the local spectrum of $|\psi\rangle$). In the paper where Nielsen proved this theorem, he conjectured that in the limit of large dimensionality, for almost all pairs of states $|\psi\rangle, |\phi\rangle$ (according to the natural unitary invariant measure) such a transformation is not possible. That is to say, typical pairs of quantum states $|\psi\rangle, |\phi\rangle$ are entangled in fundamentally different ways, that cannot be converted to each other via local operations and classical communication. Via Nielsen's theorem, this conjecture can be equivalently stated as a conjecture about majorisation of spectra of random matrices from the so-called trace-normalised complex Wishart-Laguerre ensemble. Concretely, let $X$ and $Y$ be independent $n \times m$ random matrices whose entries are i.i.d. standard complex Gaussians; then Nielsen's conjecture says that the probability that the spectrum of $X X^\dagger / \operatorname{tr}(X X^\dagger)$ majorises the spectrum of $Y Y^\dagger / \operatorname{tr}(Y Y^\dagger)$ tends to zero as both $n$ and $m$ grow large. We prove this conjecture, and we also confirm some related predictions of Cunden, Facchi, Florio and Gramegna [J. Phys. A., 2020; Phys. Rev. A., 2021].

14.
arXiv (CS.AI) 2026-06-16

Visualizing Uncertainty: Spatial Maps of Missing and Conflicting Evidence in Deep Learning

arXiv:2606.15767v1 Announce Type: cross Abstract: Understanding when and why deep neural networks are uncertain is crucial for deploying reliable machine learning systems in safety-critical domains. While existing uncertainty quantification methods provide scalar measures of model confidence, they offer limited insight into which spatial regions of an input contribute to different types of uncertainty. We propose a novel visualization framework, Uncertainty Activation Map (UAM), that combines Evidential Deep Learning (EDL) with Full-Gradient Class Activation Mapping (FullGrad) to generate interpretable spatial uncertainty activation maps. Our approach distinguishes between two fundamental types of uncertainty: vacuity, representing lack of evidence, and dissonance, capturing conflicting evidence between competing hypotheses. By leveraging the complete gradient decomposition property of FullGrad and the principled uncertainty quantification of Subjective Logic, our method produces theoretically grounded visualizations that highlight specific image regions responsible for model uncertainty. With this framework, vacuity and dissonance activation maps are generated by computing belief-weighted attributions, enabling identification of where models lack knowledge versus where they encounter ambiguous evidence. Extensive evaluations across multiple benchmark datasets demonstrate that the proposed framework effectively addresses the critical gap between uncertainty quantification and explainability, providing intuitive visual feedback to assess model reliability in complex visual recognition tasks.

15.
arXiv (CS.CL) 2026-06-12

RogueAI: A Reverse Turing Test for Detecting Licensed AI Deception in Dialogue

The original Turing Test asks a human judge to distinguish a machine from a person through dialogue. Three quarters of a century later, conversational systems pass this test in casual settings; the interesting epistemological question has shifted. We argue that the relevant modern variant asks not whether a dialogue partner is artificial, but whether it can be trusted. We present RogueAI, an interactive webapp that operationalizes this revisited test as a one-on-two interrogation game: a human player questions two indistinguishable Large Language Model agents, knowing that exactly one of them has been licensed to deceive within a shared fictional scenario. The player's task is to identify the deceptive agent and "shut it off" before a turn budget is exhausted. We further introduce AutoRogueAI, a procedural extension in which players co-design a custom scenario with a narrator agent that secretly chooses its own deception strategy. We describe the framing, sketch the abstract architecture and gameplay loop, and situate the artifact within recent work on LLM deception, social-deduction benchmarks, and scalable oversight via debate. A three-day pilot deployment (467 initiated sessions, 415 completed, 1876 interaction turns in Italian) provides early feasibility evidence and surfaces a concrete tension: the deceptive agent carries a reliable, locally-present linguistic signature - differential helpfulness, brevity, hedging - that a simple heuristic exploits at 75.6% accuracy, yet human players achieved only 56.6%, consistent with ignoring the most diagnostic signal entirely. We discuss what this gap implies for the artifact's use as a data-collection vehicle, a teaching tool, and an evaluation harness for honesty-trained models.

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

SwiftCTS: Fast Cross-Design Prediction and Pareto Optimization of Clock Tree Metrics via Few-Shot Calibration

arXiv:2606.11348v1 Announce Type: new Abstract: Clock Tree Synthesis (CTS) is a computationally expensive stage in the physical design flow, requiring iterative EDA tool invocations to navigate a vast configuration space for optimal power, wirelength, and timing skew. Existing machine learning approaches require computationally expensive retraining or fine-tuning cycles to adapt to unseen macro architectures and are architecturally mismatched to the millions of evaluations demanded by exhaustive combinatorial search. We present SwiftCTS, a physics-informed surrogate framework that addresses both limitations simultaneously. By coupling lightweight, physics-grounded statistical features with gradient-boosted ensembles, SwiftCTS trains in under five seconds on a CPU and delivers sub-millisecond inference without GPU support. To handle out-of-distribution (OOD) designs without retraining or fine-tuning, we introduce a K-shot multiplicative calibration mechanism that anchors predictions to just one or two physical reference runs, reducing power prediction error from 24.5\% to 3.3\% and wirelength error from 56.6\% to under 1\% on unseen macros. Integrating this engine with an evolutionary optimizer, SwiftCTS evaluates 100,000 CTS configurations in under ten seconds, yielding Pareto-optimal frontiers that are physically validated within the OpenROAD flow. Closed-loop validation confirms prediction errors below 0.5\% for power and wirelength, and timing skew predictions within five picoseconds on an OOD benchmark, consistently outperforming default tool heuristics across all target metrics. Code publicly available at: \href{https://anonymous.4open.science/r/SwiftCTS-7E6E}{https://github.com/BarsatKhadka/SwiftCTS}

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

Practical Tests and Witnesses of Fermionic non-Gaussianity

arXiv:2605.26218v2 Announce Type: replace Abstract: Fermionic Gaussian states describe free fermions and underlie the mean-field picture of matter, from metals to superconductors; they are also efficiently simulable on classical computers. Departures from Gaussianity – the correlations produced by interactions – are therefore what make a fermionic system hard to simulate classically and useful for quantum computation, analogous to the role of magic in stabilizer-based quantum computation. Yet detecting and quantifying such non-Gaussianity at scale has remained challenging. Here we introduce practical tests and witnesses of fermionic non-Gaussianity built on fermionic antiflatness, a measure derived from the two-point covariance matrix. We estimate it with two protocols – a two-copy Bell measurement and a single-copy scheme using commuting Majorana bilinears – that determine whether a state is Gaussian or far from it at lower measurement cost than existing approaches, using only operations native to fault-tolerant hardware. For mixed states, a purity-corrected witness certifies non-Gaussianity and remains robust under strong noise; running it on the IQM quantum processor, we find that noise can both reduce and enhance non-Gaussianity. Finally, we show that preparing pseudorandom fermionic states requires extensive non-Gaussianity. Together, these tools enable the study and certification of non-Gaussian fermionic resources on present-day quantum devices.

18.
arXiv (quant-ph) 2026-06-11

Isotropic random walks and Brownian diffusion on complex projective space

arXiv:2606.11438v1 Announce Type: new Abstract: We show that isotropic random walks on the complex projective space provide a canonical and analytically tractable stochastic-geometric framework for the exploration of quantum-state space. The approach combines harmonic analysis on compact rank-one symmetric spaces with stochastic pure-state evolution and yields explicit analytical expressions for transition kernels, fidelity statistics, and geometric observables associated with the Fubini–Study metric. In particular, the framework provides a solvable reference model for isotropic depolarization and Haar equilibration, reproducing Haar-random fidelity statistics and the invariant measure on projective Hilbert space without specifying a microscopic Lindblad generator. In the short-time regime, the stochastic evolution converges to Brownian diffusion generated by the Fubini–Study Laplace–Beltrami operator, while the long-time limit exhibits concentration-of-measure behaviour characteristic of high-dimensional random quantum states. We further derive analytical and asymptotic results for the first-passage-time problem, including closed-form expressions in the Brownian limit for the mean first passage time and the long-time tail of the first-passage-time distribution. For high-fidelity target states, the mean first passage time exhibits a strong dimension-dependent divergence originating from the concentration properties of the Fubini–Study geometry.

19.
bioRxiv (Bioinfo) 2026-06-16

RetroMol: Parsing a shared encoding from natural products and their biosynthetic gene clusters

Natural products such as polyketides and nonribosomal peptides (NRPs) are important sources of bioactive compounds, including many antibiotics. Many of them are assembled by modular enzyme complexes and further modified and diversified by tailoring reactions encoded by biosynthetic gene clusters (BGCs). Although natural products and their coding BGCs describe different data modalities of the same biochemical process, a unified language to jointly describe their biochemistry is lacking. Here we introduce a sequence-based representation of the core biosynthesis of modular natural products, which we call primary sequences, that bridges chemical structures and BGCs. We also present RetroMol, an algorithm that parses either natural product structures or their encoding BGCs into their primary sequences of natural product building blocks. RetroMol allows for similarity scoring between natural products and BGCs, enabling the retrieval of compounds, BGCs, and a combination of the two, based on their biosynthetic similarity. This can, for instance, be used to retrieve biosynthetically similar but structurally dissimilar compounds, or link natural products to candidate coding BGCs in large experimental datasets. We demonstrate the latter by rediscovering the nocardichelin B BGC as a proof of principle. We also exemplify the utility of biosynthetic similarity by showing various pairs of biosynthetically similar compounds with low structural similarity. Together, these results establish primary sequences as a shared biosynthetic encoding for natural product comparison and BGC prioritization.

20.
arXiv (CS.LG) 2026-06-18

A Streaming Sparse Cholesky Method for Derivative-Informed Gaussian Process Surrogates Within Digital Twin Applications

arXiv:2511.00366v2 Announce Type: replace-cross Abstract: Digital twins are developed to model the behavior of a specific physical asset (or twin), and they can consist of high-fidelity physics-based models or surrogates. A highly accurate surrogate is often preferred over multi-physics models as they enable forecasting the physical twin future state in real-time. To adapt to a specific physical twin, the digital twin model must be updated using in-service data from that physical twin. In this paper, we combine and extend several previous surrogate-related advancements with the goal of demonstrating an end-to-end digital twin (DT) solution for predicting performance of an aircraft structure (the physical asset). To this end, we extend Gaussian process (GP) models to include derivative data, for improved accuracy, with dynamic updating to ingest physical twin data during service. Including derivative data, however, comes at a prohibitive cost of increased covariance matrix dimension. We circumvent this issue through our modified dynamic sparse Cholesky linear system solver. Numerical experiments demonstrate that the prediction accuracy of the derivative-enhanced sparse Cholesky GP method produces improved models upon dynamic data additions. Lastly, we demonstrate the developed algorithm within a DT framework to model fatigue crack growth in an aerospace vehicle, thereby exhibiting through our assembled engineered system how digital twin technologies can be combined in practice.

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

Enhanced Graph Neural Networks using K-Hop Gaussian Diffusion

arXiv:2606.18317v1 Announce Type: new Abstract: Most graph neural network (GNN) cores rely on graph convolutions, typically implemented as message passing between direct (single-hop) neighbors. In many real-world graphs, edges can be noisy or poorly defined, limiting information propagation to local neighborhoods. Existing diffusion kernels, such as Personalized PageRank (PPR) and Heat Kernel, alleviate this issue through global propagation, but still struggle with complex local structures and distant node noise. To address these limitations, we propose a K-Hop Gaussian (KHG) diffusion kernel as a preprocessing module for graph data. KHG introduces multi-hop diffusion with Gaussian weighting for remote nodes, balancing local and global information propagation before applying standard GNNs. Experiments on multiple benchmark datasets demonstrate that KHG significantly outperforms traditional message-passing GNNs, as well as PPR and Heat Kernel diffusion, particularly in noisy or structurally complex graphs.

22.
arXiv (quant-ph) 2026-06-17

Closest Accessible Symmetry reduction: a tool for Hamiltonian interpolation analysis

arXiv:2606.18161v1 Announce Type: new Abstract: We introduce a framework for analysing the spectrum of Hamiltonian interpolations without heavily relying on discretising the interpolation parameter. The method is based on the concept of accessible symmetries: a problem-class-dependent family of certifiable reflections that induce bipartitions of the Hilbert space. At each step, the interpolation Hamiltonian is projected onto the sectors of the accessible symmetry that is closest to being satisfied, yielding a hierarchy of weakly coupled pseudo-eigenspaces together with explicit residual couplings between them. We show that this representation captures qualitative signatures of quantum phase transitions, provides estimates of their location, and offers insights into their nature. The quality of the approximation is controlled by the compatibility between the accessible symmetry family and the problem instance. Although motivated in spirit by adiabatic quantum computation, our approach applies more broadly to the study of Hamiltonian phase diagrams, providing a new perspective on the spectral reorganisation of many-body quantum systems.

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

Graph Diffusion Residuals for Control-Function Instrumental Variables

arXiv:2606.14636v1 Announce Type: new Abstract: Control-function instrumental variable estimators need a first-stage residual, not merely a first-stage prediction. High-capacity first stages can interpolate treatment and leave too little residual information for the outcome equation. We study Adaptive Anisotropic Instrumental Heat Flow (A-IHF), a deterministic graph-diffusion residual extractor for flexible control functions. A-IHF treats treatment as a signal on a graph of first-stage features, uses pilot diffusion to detect large treatment jumps, attenuates conductance across those jumps, and computes the generated control with a sparse graph resolvent. Its observational selection rule uses only $(Z,X)$, combining graph generalized cross-validation, roughness, residualized-treatment relevance, and graph-admissibility filtering. The analysis decomposes error into structural leakage, residual attenuation, and residualized treatment variation, yielding finite-sample bounds, graph-admissibility rates under latent piecewise-smooth geometry, and finite-path selection calibration. Across 54 synthetic benchmark cells with tuned graph, kernel, tree, boosting, series, and neural control-function baselines, guarded observational A-IHF has the lowest average structural-response MSE; the A-IHF family beats the best non-A-IHF baseline in 32 cells. Performance is strongest when the graph captures piecewise-smooth first-stage structure.

24.
arXiv (quant-ph) 2026-06-16

Hardy-type self-testing and exposedness of tripartite GHZ correlations

arXiv:2512.16242v2 Announce Type: replace Abstract: Nonlocality can be witnessed either through Bell-inequality violations or through logical contradictions such as Hardy's paradox. In the bipartite two input two outcome scenario, these two routes have distinct geometric behavior: CHSH-maximal correlations are exposed points of the quantum set, whereas known Hardy-type self-testing correlations on the no-signaling boundary are non-exposed. Here we show that this bipartite intuition fails in the tripartite two input two outcome scenario. We study the tripartite instance of a multipartite Hardy-type paradox and prove that the correlation attaining the maximal Hardy success probability self-tests the Greenberger–Horne–Zeilinger state and the associated measurements. Although this correlation lies on the no-signaling boundary, we show that it is an extremal and exposed point of the quantum correlation set. Moreover, it coincides with the correlation attaining the maximal violation of the Mermin inequality. Thus, in the tripartite GHZ scenario, the logical-paradox and Bell-inequality routes to nonlocality select the same exposed quantum boundary point. We also establish a robust version of the self-test, showing that small deviations from the ideal Hardy constraints imply quantitative closeness to the target state and measurements. Our results reveal a qualitative geometric difference between bipartite and tripartite Hardy-type nonlocality and suggest a broader investigation of exposedness for multipartite Hardy correlations in the multiparty setting.

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.