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

SciOrch: Learning to Orchestrate Expert LLMs for Solving Frontier Multimodal Scientific Reasoning Tasks

Frontier scientific reasoning remains a major challenge for large language models (LLMs), where even the strongest commercial systems fall short of expert-level performance. A closer look at model behavior reveals substantial complementarity that single-model evaluation hides: different frontier models excel on different question types, and no single model captures the full picture. We present SciOrch, a framework that trains a lightweight 8B model to orchestrate frontier LLMs for scientific reasoning. The orchestrator decomposes each question, delegates sub-problems to selected commercial models through API calls, and synthesizes a final answer. Training such an orchestrator is fundamentally harder than conventional agentic RL: each action triggers an API call that is expensive in both dollar cost and latency, making standard online rollouts infeasible. We address this with MCTS-based approach, producing diverse orchestration trajectories, extracting per-node single-turn samples, and optimizing the orchestrator with GRPO-style training. On a 240-question test set spanning SGI-Reasoning and Scientists' First Exam, SciOrch reaches 56.66% average accuracy, outperforming the strongest single commercial model by 3.74% and the strongest multi-agent baseline by 3.33%. It also attains the best accuracy on both SGI and SFE with less than half the API cost of typical multi-agent methods.

02.
arXiv (CS.AI) 2026-06-16

FOUNDv2: Learning Unified User Quantized Tokenizers for User Representation

arXiv:2508.00956v3 Announce Type: replace-cross Abstract: User representation learning serves as a fundamental pillar for personalized services on large-scale web platforms. Despite its importance, conventional continuous embedding methods face significant challenges, including the lack of a unified paradigm for multi-source data integration, prohibitive storage overhead due to low information density, and the lack of multi-scale modeling granularity. To overcome these limitations, we introduce FOUNDv2, a comprehensive user representation scheme centered on the Unified User Quantized Tokenizer U2QT) framework. FOUNDv2 transforms heterogeneous user data into a standardized discrete token space through a robust two-stage architecture. Specifically, the framework first extracts compact feature representations and subsequently employs a multi-view RQ-VAE to discretize them into storage-efficient tokens using shared and source-specific codebooks. To empower these representations with predictive intelligence, we further design multi-scale alignment objectives to capture both fine-grained behavioral dependencies and macro-temporal periodicity. Extensive experiments on various benchmarks demonstrate that FOUNDv2 consistently outperforms task-specific baselines while achieving substantial reductions in storage and computational costs. Finally, the large-scale deployment of FOUNDv2 on Alipay validates its practical scalability and efficiency across diverse industrial scenarios. The main code is available at: https://github.com/chuanhe1999/FOUNDv2.

03.
arXiv (CS.AI) 2026-06-11

Model-Based and Data-Driven Hierarchical Control and Topology Co-Design for Robust Networked Systems

arXiv:2606.11596v1 Announce Type: cross Abstract: In this paper, we consider a class of networked systems comprising an interconnected set of linear subsystems, disturbance inputs, and performance outputs. Using dissipativity theory, we first propose a model-based hierarchical control design strategy to ensure the closed-loop networked system is dissipative from its disturbance inputs to performance outputs. This involves designing local controllers for each subsystem to enforce local dissipativity guarantees, which are then exploited to co-design distributed global controllers and the interconnection topology to enforce global dissipativity guarantees while optimizing interconnection topology costs. The overall design process requires only solving a sequence of linear matrix inequality (LMI) problems, thereby retaining compositionality and decentralizability while avoiding non-convex, iterative design processes that are inefficient and centralized. This model-based hierarchical control design strategy assumes the knowledge of the subsystem dynamics, which may not hold in many real-world networked systems. Motivated by this, we also propose a data-driven hierarchical control design strategy that assumes only the availability of rich input-state-output trajectory data from the subsystems. The proposed data-driven design process assumes that the unknown disturbances affecting the subsystem dynamics are bounded by a quadratic matrix inequality (relaxing conventional bounds) and accounts for this by using the matrix S-lemma. Finally, the effectiveness of the proposed model-based and data-driven hierarchical control designs is illustrated for a networked system representing a DC microgrid, with the aim of enforcing robust (dissipative) voltage regulation and current sharing.

04.
arXiv (CS.CL) 2026-06-15

Detecting Historical Turning Points in Italian Media: A Complex Systems Approach to a Diachronic News Corpus

The increasing availability of large-scale textual corpora has opened new possibilities for data-driven, quantitative approaches to historical analysis using Natural Language Processing (NLP). However, diachronic corpora with historical relevance from the pre-digital era remain scarce and often incomplete. We present a quantitative approach to historical analysis based on the reconstruction and exploration of a diachronic corpus of around 600,000 articles from the Italian newspaper "La Repubblica", covering all the articles published from the 1st of January 1985 to the 31st of December 2000 - a period of major political, social, and geopolitical change in Italy and globally. Using NLP techniques, we analyze the text at both lexical and semantic levels; we then apply tools from complex systems and statistical physics to trace shifts in media discourse over time. This allows us to detect key transition periods, such as the transition from the First Republic to the Second Republic in Italy, or major international conflicts like the Gulf War or the Kosovo War, without relying on prior labeling. The results show how combining computational linguistics with ideas from complex systems can offer new quantitative insight into historical changes, opening up new paths for studying the dynamics of media and society through large-scale textual data.

05.
arXiv (CS.CL) 2026-06-18

PEC-Home: Interpretation of Progressively Elliptical Commands in Smart Homes

Recent advancements in Large Language Models (LLMs) have empowered home assistants with natural language interaction capabilities. However, current assistants overlook the progressive omission that occurs in human dialogue as shared context accumulates, leading to more elliptical expressions for efficient communication. Thus, current assistants still struggle to interpret such elliptical expressions accurately, which limits their effectiveness in real-world applications. In practical smart home scenarios, assistants face two major challenges caused by elliptical commands: (1) referential ambiguity caused by different environmental expectations among multiple users; and (2) intention ambiguity resulting from user preferences that evolve over time or change with the environment. To address these challenges, we introduce PEC-Home, the first simulated home dataset specifically designed for interpreting progressively elliptical commands in smart homes. Extensive experiments on various LLMs, including GPT-4o, show that existing home assistants struggle to execute user-intended operations based solely on elliptical commands. Even when equipped with tools for storing and retrieving user dialogue history, execution accuracy remains below that achieved with complete commands.}.

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

Distilling latent electrostatics from foundation machine learning interatomic potentials

arXiv:2606.15001v1 Announce Type: cross Abstract: Foundation machine learning interatomic potentials (MLIPs) have enabled atomistic simulations across broad regions of chemical and materials space, but many remain computationally expensive and lack explicit electrostatics, limiting their use for systems governed by long-range interactions and electrical response. Previously, we introduced Latent Ewald Summation (LES), which learns latent atomic charges and long-range electrostatics from density functional theory (DFT) energy and force labels alone. Here, we use LES to extract electrostatics that are latent in foundation models: energies and forces predicted by a teacher model are used to train a lightweight LES-augmented student MLIP, with optional fine-tuning on additional DFT data. The resulting models reduce computational cost while providing access to Born effective charge tensors, and infrared spectra. We benchmark student models distilled from a broad set of foundation MLIPs, including UMA, MACE, Orb, eSEN, GemNet-OC, PET, and EquiformerV2-based models, against experimental infrared spectra for liquid water, concentrated hydrochloric acid, and the anatase TiO2(101)-water interface. Across these systems, electrostatic response can be extracted from most foundation MLIPs. The benchmark further shows that the underlying DFT level and dataset used to train the teacher model play a larger role than architecture in determining electrostatic and spectroscopic accuracy. For the TiO2-water interface, fine-tuning with a modest amount of higher-level DFT data improves structural and infrared predictions. LES-based distillation therefore provides a practical route for converting foundation MLIPs into efficient, electrically responsive models, while also testing the physical fidelity encoded in foundation models.

07.
arXiv (CS.AI) 2026-06-12

Grammar of the Wave: Towards Explainable Multivariate Time Series Event Detection via Neuro-Symbolic VLM Agents

arXiv:2603.11479v3 Announce Type: replace-cross Abstract: Time Series Event Detection (TSED) aims to localize semantically meaningful events in time series data, with critical applications in high-stakes domains. Unlike statistical anomalies, events are often defined by natural-language descriptions with internal temporal-logic structures across multiple physical channels. However, in real-world settings, dense event annotations are expensive to obtain, making purely supervised learning difficult. We introduce Language-guided TSED, a setting where a model is given textual event descriptions and must ground them to intervals in multivariate signals with little or no labeled data. To address this problem, we propose Event Logic Tree (ELT), a knowledge representation framework that converts linguistic descriptions into structured temporal logic over signal primitives. Building on ELT, we present SELA, a neuro-symbolic VLM agent framework that iteratively grounds primitives from signal visualizations and composes them under ELT constraints, producing both event intervals and faithful tree-structured explanations. We further release a real-world benchmark across energy and climate domains with expert knowledge and annotations. Experiments show that SELA improves over supervised fine-tuning and existing zero/few-shot time series reasoning baselines.

08.
PLOS Computational Biology 2026-06-15

Fung-AI: An AI/ML-driven pipeline for antifungal peptide discovery

by Daniel S. Berman, Libby M. Lewis, Tom D. Curtis, Olivia N. Tiburzi, Daniel F. Q. Smith, Arturo Casadevall, Laura J. Dunphy Emerging fungal pathogens represent a concerning threat to both global health and food security. In this study, we aimed to address our rising vulnerability to fungal pathogens through the development of the Fung-AI pipeline: an AI/ML-driven approach for antifungal discovery. A generative adversarial network (GAN) was trained to generate novel candidate antifungal peptide sequences. Next, in silico antifungal and hemolytic classifiers were built to further prioritize AI-generated peptides for experimental validation. From a pool of ~10,000 candidates, thirteen peptides were selected for testing over two-stages of experimentation. Five peptides were found to display mild antifungal activity against the wheat pathogen, Fusarium graminearum, with minimal inhibitory concentrations (MICs) ranging from 250 µg/mL to 500 µg/mL. Four of the five peptides also showed activity against the human pathogen, Candida albicans (MIC: 500 µg/mL). Two of our AI-generated antifungal peptides additionally demonstrated low cytotoxicity in HepG2 human liver carcinoma cells (LC50 > 704.2 µg/mL) indicating that they may be useful as scaffolds for future optimization for therapeutic applications. None of our peptides were found to considerably inhibit the emerging pathogen C. auris, suggesting the need for pathogen-specific down-selection of candidate peptides. Overall, we present a proof-of-principle, generative-AI-based approach for the rapid design of de novo antifungal peptides.

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

AUTOGATE: Automated Clock Gating via Toggling-Aware LLM-based RTL Rewriting

arXiv:2606.17461v1 Announce Type: cross Abstract: Fine-grain clock gating (FGCG) is among the most effective techniques for reducing dynamic power, yet current FGCG optimization flows remain largely manual. Recent LLM-based RTL optimization approaches remain limited by two key drawbacks: (1) the inability to process long waveform traces spanning millions of cycles, and (2) the difficulty of scaling optimization to large hierarchical codebases while preserving correctness. In this work, we present AUTOGATE, the first agentic framework for industry-grade RTL power optimization, enabling workload-aware clock-gating optimization across large hierarchical codebases. AUTOGATE introduces a Machine Learning (ML)-LLM co-design that bridges waveform-level analysis and RTL rewriting. Specifically, we design an ML-based clustering algorithm that distills raw toggling traces into compact, structured representations that guide LLM-based RTL rewriting. This enables accurate identification and application of clock-gating opportunities without requiring LLMs to directly process raw waveform data. To enhance scalability, AUTOGATE employs a hierarchical multi-agent architecture that decomposes large designs into independently optimizable modules, enabling coordinated optimization across deep design hierarchies. We evaluate AUTOGATE on a diverse set of designs ranging from small RTL designs to large industrial-grade codebases. Experimental results show that AUTOGATE consistently reduces dynamic power relative to baselines. Across the small-design suite, AUTOGATE reduces dynamic power by 49.31% on average. On industry-scale designs, it achieves 19.34% and 7.96% dynamic power reductions on NVDLA and BlackParrot, respectively, and up to 6.86% on highly optimized proprietary production designs.

10.
arXiv (CS.CV) 2026-06-11

Brain-IT-VQA: From Brain Signals to Answers

Decoding visual content from fMRI signals recorded while a person views images, and specifically answering questions about the seen images, is a long-standing challenge. While significant progress has been made in recent years in visual question answering (VQA) from fMRI, performance remains limited. Moreover, although recent models can make increasingly accurate predictions, they have rarely been used as tools for understanding the structure of visual representations in the brain. We present Brain-IT-VQA, a framework for visual question answering from fMRI. Building on the Brain Interaction Transformer (Brain-IT), our method decodes language tokens from brain activity and integrates them with a language model to answer visual questions. Our model substantially outperforms previous fMRI-based captioning and VQA approaches. We further introduce NSD-VQA, a new dataset and benchmark for visual question answering from fMRI. Unlike existing image-fMRI VQA datasets, which typically provide only a few broad and weakly controlled questions per image, NSD-VQA provides on average 20 question-answer pairs per image across 20 controlled question categories that disentangle multiple levels of visual understanding. This enables more reliable and interpretable evaluation despite limited fMRI test data. Together, Brain-IT-VQA and NSD-VQA provide both a strong predictive framework and a tool for studying brain representations. Using this benchmark, we quantify which forms of visual and semantic information can be reliably decoded from fMRI responses to natural images. We further analyze the contributions of different brain regions across question types.

11.
medRxiv (Medicine) 2026-06-16

Higher Population Coverage with Typhoid Conjugate Vaccine is Needed to Induce Herd Protection: Evidence from a Cluster-Randomized Trial in Urban Bangladesh

Introduction: A cluster randomized trial (CRT) in Bangladesh found that Vi-tetanus toxoid (Vi-TT) vaccine conferred 85% protection to vaccinees at 18 months of follow-up; however, it failed to confer significant herd protection to non-vaccinees. Methods: In the CRT, children aged 9 months to

12.
arXiv (math.PR) 2026-06-16

On stability of outliers from the circular law

arXiv:2606.16609v1 Announce Type: new Abstract: This work investigates the stability of outliers from the circular law, via the convergence of their associated diagonal overlaps between eigenvectors - also known as the squared eigenvalue condition numbers. We consider and compare two paradigmatic cases, namely: 1) the Complex Ginibre Ensemble conditioned on the existence of an outlier, and 2) the outlier induced by a rank-one Hermitian perturbation of a Complex Ginibre matrix. In both cases, we prove almost sure convergence towards a specific constant that only depends on the radius of the outlier and its status - either conditioned or induced. These results can be generalized to other complex integrable ensembles with the same techniques, and complement our understanding of eigenvalue stability in non-Hermitian ensembles.

13.
arXiv (CS.LG) 2026-06-17

MiniFool – Physics-Constraint-Aware Minimizer-Based Adversarial Attacks in Deep Neural Networks

arXiv:2511.01352v2 Announce Type: replace Abstract: In this paper, we present a new algorithm, MiniFool, that implements physics-inspired adversarial attacks for testing neural network-based classification tasks in particle and astroparticle physics. While we initially developed the algorithm for the search for astrophysical tau neutrinos with the IceCube Neutrino Observatory, we apply it to further data from other science domains, thus demonstrating its general applicability. Here, we apply the algorithm to the well-known MNIST data set and furthermore, to Open Data data from the CMS experiment at the Large Hadron Collider. The algorithm is based on minimizing a cost function that combines a $\chi^2$ based test-statistic with the deviation from the desired target score. The test statistic quantifies the probability of the perturbations applied to the data based on the experimental uncertainties. For our studied use cases, we find that the likelihood of a flipped classification differs for both the initially correctly and incorrectly classified events. When testing changes of the classifications as a function of an attack parameter that scales the experimental uncertainties, the robustness of the network decision can be quantified. Furthermore, this allows testing the robustness of the classification of unlabeled experimental data.

14.
arXiv (quant-ph) 2026-06-15

Quantum sensing through bosonic-fermionic Bell-state transitions in two-photon interference

arXiv:2606.14408v1 Announce Type: new Abstract: Hong-Ou-Mandel (HOM) interference has become a central resource for quantum sensing and metrology owing to its sensitivity to temporal delay and photon indistinguishability. However, existing HOM-based sensing schemes generally rely on inserting a sample into one arm of the interferometer, making the measurement vulnerable to optical loss, alignment instability, and bandwidth-dependent distortion of the interference profile. Here, we demonstrate a symmetry-controlled quantum sensing scheme based on continuous transitions between symmetric (bosonic-like) and antisymmetric (fermionic-like) Bell states in two-photon interference. By imprinting a geometric phase onto the classical pump beam and transferring it to polarization-entangled photons generated via spontaneous parametric down-conversion, we coherently tune the exchange symmetry of the entangled state without altering the temporal or spectral indistinguishability of the photons. The HOM response evolves continuously from bunching to antibunching with a sine square phase dependence, producing a coincidence modulation of approximately 10 * 10^4 counts s^-1 counts/s. In contrast to conventional HOM sensing, the phase-modulation linewidth remains fixed at pi/2, independent of photon bandwidth. Using a birefringent crystal placed directly in the pump beam, we measure thermo-dispersive birefringence with a resolution of the order of 10^{-6} over a broad temperature range. Our results establish exchange symmetry as a controllable resource for robust quantum sensing and symmetry-engineered photonic quantum information processing.

15.
arXiv (CS.CV) 2026-06-16

MVOFormer: Flow-Semantic Transformer for Robust Monocular Visual Odometry

Monocular visual odometry (MVO) is foundational to autonomous navigation and robotic localization. However, existing learning-based MVO approaches often struggle with either a lack of interpretable, complementary features or overly complex multi-stage architectures. These limitations inherently restrict their robustness and cross-domain generalization. In this work, we propose MVOFormer, a novel transformer framework for robust monocular visual odometry. Our architecture features a Flow-Semantic Dual Branch Encoder that synergizes dense geometric motion cues with object-centric semantic priors, explicitly distinguishing static structures from dynamic distractors. These representations are then fused by an Iterative Multimodal Decoder, enabling coarse-to-fine pose refinement while dynamically suppressing attention on unreliable regions. Extensive evaluations demonstrate that, without any target-domain fine-tuning, MVOFormer achieves superior zero-shot generalization and robustness, significantly outperforming prior learning-based frame-to-frame methods across diverse benchmarks including TartanAir, KITTI, TUM-RGBD, and ETH3D-SLAM.

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

Maturing Markov Decision Processes: Decision Making under Increasing Information and Shrinking Action Sets

arXiv:2606.18820v1 Announce Type: cross Abstract: Sequential decision problems often exhibit an asymmetric evolution of information and decision flexibility: as a decision cycle unfolds, the agent receives richer information while feasible actions expire due to operational cutoffs, commitments, or resource constraints. Standard MDP formulations typically flatten this structure into stage-dependent state descriptions and action masks, thereby obscuring the nested information–action asymmetry that determines which decisions are urgent and which can be deferred. We introduce Maturing Markov Decision Processes (MMDPs), a formulation built around this information–action asymmetry. We characterize one of its key consequences through an expiring-action priority principle, which identifies the actions that must be resolved before the next stage. Motivated by this structure, we develop a structure-aware reinforcement learning framework with stage-aware policy design, expiring-action abstraction, and search-augmented learning with distillation. Experiments on a controlled multi-supplier replenishment problem, simplified cash-management environments of increasing complexity, and a production-scale simulator show that explicitly modeling this asymmetry improves learning efficiency and becomes increasingly valuable as decision problems scale.

17.
Nature (Science) 2026-06-09

Good recycling starts at home — and benefits the world

作者: 未知作者

New research supports the value of household-level waste separation. But policies must also carefully consider consumer behaviours to maximize the quality of material collected. New research supports the value of household-level waste separation. But policies must also carefully consider consumer behaviours to maximize the quality of material collected.

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

ACC: Compiling Agent Trajectories for Long-Context Training

Recent development of agents has renewed demand for long-context reasoning capacity of LLMs. However, training LLMs for this capacity requires costly long-document curation or heuristic context synthesis. We observe that agents produce massive trajectories when solving problems, invoking tools and receiving environment observations across many turns. The evidence needed to answer the original question is thus scattered throughout these turns, requiring integration of distant context segments. Nevertheless, standard agent SFT masks tool responses and only trains turn-level tool selection, creating a supervision blind spot where these scattered signals go unused. We propose Agent Context Compilation (ACC), which converts trajectories from search, software engineering, and database querying agents into long-context QA pairs that combine the original question with tool responses and environment observations gathered across multiple turns, training the model to answer directly without tool use. This makes the dependencies between the question and the evidence explicit, enabling direct supervision of long-context reasoning over distant segments without additional annotation. ACC is a simple but effective approach that can be combined with any existing long-context extension or training method, providing scalable supervised fine-tuning data. We validate ACC on long-range dependency modeling tasks through MRCR and GraphWalks, challenging benchmarks requiring cross-turn coreference resolution and graph traversal over extended contexts. Training Qwen3-30B-A3B with ACC achieves 68.3 on MRCR (+18.1) and 77.5 on GraphWalks (+7.6), results comparable to Qwen3-235B-A22B, while preserving general capabilities on GPQA, MMLU-Pro, AIME, and IFEval. Further mechanism analysis reveals that the ACC-trained model exhibits task-adaptive attention restructuring and expert specialization.

19.
arXiv (CS.CV) 2026-06-12

MinhwaNet: Faithful but Insufficient Object Grounding in Korean Folk Painting

Korean folk painting (minhwa) is built from a small vocabulary of auspicious symbols, a tiger for protection, a pair of birds for marital harmony, a peony for wealth, that recur across many of its painted genres. This suggests an obvious computational approach, identify which symbols appear in a painting and read the genre from the inventory. Working with a public corpus that pairs whole paintings, eight-field bilingual curatorial captions, and a separate set of expert object crops, we find that this approach does not work. A model given only a list of which symbols a painting contains predicts the genre far worse than a model that fuses the image with the curatorial text, and forcing the genre representation to be object-grounded actively hurts accuracy. The visual evidence on which the genre prediction rests is nonetheless localized and inspectable. A leakage-safe object evidence map projected from a part-level detector is spatially faithful to where curators isolated symbolic objects and to a patch-based surrogate's own gradient saliency. We name this configuration a faithful-but-insufficient dissociation. The part-level explanation is honest about what the part-level model sees, yet the genre target turns on how symbols are arranged rather than on which ones appear. The same lens separates a content label that survives transfer to held-out source institutions, genre, from a style label that does not, era, a prediction we confirm on two further labels in the corpus. We release the multimodal system, a worked-example reading of one painting's evidence map against its catalogue, and a set of evaluation cautions that recur in long-tailed heritage collections.

20.
arXiv (quant-ph) 2026-06-19

Many-Body Protection of Topological Edge Memory in Strong Interacting Quenches

arXiv:2606.19437v1 Announce Type: cross Abstract: Quantum quenches drive edge states far from equilibrium, yet whether the memory of a topological initial state survives in a non-integrable, interacting system has remained largely unexplored. We study this question in the bond-alternating XXZ chain – an interacting Su–Schrieffer–Heeger model hosting symmetry-protected topological edge modes with markedly enhanced boundary magnetization – and analyze quenches across all combinations of single-particle and many-body initial and final Hamiltonians. The results organize by a single distinction as we rigorously establish in this work: whether the post-quench Hamiltonian is free or genuinely interacting. For a free post-quench Hamiltonian, the dynamics is solved exactly by a correlation-matrix approach; the boundary-mode return amplitude decays as $t^{-3/2}$, and initial interactions enter only through a dressed one-body density matrix. For a genuinely interacting post-quench Hamiltonian, finite-time stability bounds prove that away from local resonances the first-dimer magnetization remains stable on time windows growing as arbitrarily large powers of the inverse inter-dimer coupling. Matrix product state simulations across all four protocols show that interactions in the final Hamiltonian markedly extend finite-time boundary memory – with local suppression near the isotropic $SU(2)$ point – revealing a many-body protection mechanism in a non-integrable system where scrambling would otherwise wash out initial-state memory fast.

21.
arXiv (quant-ph) 2026-06-15

Electromagnetic Wightman functions and vacuum densities for a brane intersecting the AdS boundary

arXiv:2604.17583v2 Announce Type: replace-cross Abstract: We investigate the combined effects of a brane intersecting the AdS boundary and background gravitational field on the local characteristics of the electromagnetic vacuum. Two types of boundary conditions on the brane are considered, which are higher-dimensional generalizations of the perfect electric (PEC) and perfect magnetic (PMC) boundary conditions in Maxwell's electrodynamics. The brane-induced contributions to the Wightman functions of the vector potential and field tensor are explicitly extracted. Simple expressions in terms of elementary functions are provided. The behavior of the vacuum expectation values (VEVs) is mimicked by a scalar field with a negative effective mass squared determined by the radius of the AdS spacetime. The expectation values of the electric and magnetic fields squares and of the energy-momentum tensor are investigated as local characteristics of the vacuum state. The brane-induced contributions to these VEVs have opposite signs for the PEC and PMC conditions. For the PMC condition, this contribution is negative for the electric field squared and positive for the magnetic field squared. The VEV of the energy-momentum tensor has a nonzero off-diagonal component. The brane-induced vacuum energy density is positive for PMC condition, whereas the normal and parallel stresses change sign as functions of the distance from the brane. Unlike the problem involving a planar boundary in the Minkowski bulk, the vacuum energy-momentum tensor does not vanish in (3+1)-dimensional AdS spacetime.

22.
bioRxiv (Bioinfo) 2026-06-11

Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets

The rise of antibiotic resistance necessitates the discovery of antibacterial compounds with novel mechanisms of action (MoAs). Recent machine learning approaches have shown promise in antibacterial compound discovery, but often identify derivatives of known antibiotic classes rather than mechanistically novel compounds. Previous approaches applied Tanimoto similarity filters at the end of screening pipelines, but this method has substantial drawbacks: Tanimoto similarity can be misleading in chemical space, and post-hoc filtering does not influence what activity models learn to prioritize. Here, we present a machine learning pipeline that addresses chemical novelty upfront by employing an XGBoost-based MoA classifier to explicitly prioritize compounds predicted to have mechanisms distinct from known antibiotic classes, combined with graph neural networks for antibacterial activity and toxicity prediction. Applied to the Zinc20 database, our approach successfully identified non-toxic antibacterial compounds structurally distinct from known antibiotics. Notably, the majority of these hits exhibited membrane-targeting activity with selectivity for bacterial cells over mammalian cells, suggesting potential for next-generation membrane-active antibiotics. However, we did not identify compounds with novel protein targets. Systematic analysis revealed that this limitation stems from mechanistic bias in training data rather than model architecture. Specifically, our activity model learned to preferentially score compounds similar to specific groups in the training data, thus overrepresenting certain MoA classes including membrane-active compounds. Even substantial model architecture and training data enhancements did not overcome this constraint. Our findings demonstrate that the primary bottleneck for discovering mechanistically novel antibiotics is the scarcity of diverse, mechanistically-annotated training data. This work provides both a methodological framework for mechanism-aware screening and critical insights into data requirements for genuinely novel antibiotic discovery.

23.
PLOS Computational Biology 2026-06-01

Supervised deep learning with gene functional annotation for cell classification

作者:

by Zhexiao Lin, Yuanyuan Gao, Wei Sun Gene-by-gene differential expression analysis is a widely used supervised approach for interpreting single-cell RNA-sequencing (scRNA-seq) data. However, modern scRNA-seq datasets often contain large numbers of cells, leading to the identification of many differentially expressed genes with extremely small p-values but negligible effect sizes, thus making biological interpretation difficult. To overcome this challenge, we developed Supervised Deep learning with gene functional ANnotation (SDAN), a method that integrates gene functional annotation information (e.g., protein-protein interaction) with gene-expression profiles through a graph neural network. SDAN identifies functionally coherent gene sets that optimally classify cells, and the resulting cell-level classification scores can be aggregated to make individual-level predictions. We evaluated SDAN alongside three representative existing methods in three real-data applications aimed at identifying gene sets associated with severe COVID-19, dementia, and cancer immunotherapy response. Across all applications, SDAN consistently outperformed the alternative approaches by achieving two objectives simultaneously: accurate outcome classification and clear assignment of genes to functionally related gene sets.

24.
medRxiv (Medicine) 2026-06-16

Reporting patterns of adverse drug withdrawal events using individual case safety reports in United States and European databases

Introduction: Adverse drug withdrawal events (ADWEs) are a key safety concern with deprescribing but are infrequently reported in trials. Although pharmacovigilance systems have advanced our understanding of medication-related harms, it is unclear how extensively these systems have been used for ADWEs. Objectives: To examine the reporting patterns of ADWEs for all drugs recorded in United States and European pharmacovigilance databases between 2004 and 2023. Methods: A retrospective study was conducted using two pharmacovigilance databases, the publicly available FDA-FAERS dataset and EMA-EV Level 2A (individual-level) dataset. ADWE cases were identified using relevant MedDRA preferred terms. Data on patient characteristics, reporter type, drugs, indication, ADWE outcomes, dechallenge/rechallenge, seriousness criteria, time to onset, duration, and causality were summarised. Results: A total of 158,505 ADWE reports were analysed (FDA-FAERS: 145,514; EMA-EV: 12,987), with mean ages of 46.1 (FDA; 55.3% female) and 45.5 years (EMA; 57.1% female). The frequently reported drug classes were opioids (FDA: oxycodone, 29.8%; EMA: buprenorphine, 19%), antidepressants (FDA: duloxetine, 32%; EMA: venlafaxine, 25.9%) and gabapentinoids (FDA: pregabalin, 6.7%; EMA: pregabalin, 6.0%). The most common adverse outcomes were other serious medical conditions (FDA=63.9%; EMA=46.0%), hospitalisation (FDA=15.9%; EMA=28.3%), and disability (FDA=13.3%; EMA=6.2%) and these outcomes varied significantly based on sex and age group (p

25.
arXiv (CS.AI) 2026-06-17

From Paper to Program: Knowledge Externalization for AI-Assisted Quantum Many-Body Code Generation

作者:

arXiv:2604.04089v3 Announce Type: replace-cross Abstract: Large language models can write scientific code, but direct paper-to-program translation remains fragile when correctness depends on tacit conventions in the literature. We identify this bottleneck as knowledge externalization: converting implicit computational assumptions – index conventions, gauge choices, fermionic signs, contraction order, and memory constraints – into an explicit technical specification before implementation. We evaluate a multi-stage, human-in-the-loop workflow that inserts such a specification, with validation and stop gates, between theory extraction and code generation. The workflow is tested on two algorithmically distinct quantum many-body tasks: variational sweep-based Density-Matrix Renormalization Group (DMRG) from a pedagogical review and constructive Pfaffian conversion of Hartree–Fock–Bogoliubov states to matrix product states from the five-page Letter by Jin et al., Phys. Rev. B 105, L081101 (2022), for which no public code is available. For DMRG, all 16 specification-guided model pairings in a $4\times4$ grid satisfy physics-validation criteria, compared with 6/13 direct attempts. A prose-specification ablation indicates that externalized content, not \LaTeX{} formatting, is the essential ingredient. For Pfaffian-MPS, the workflow succeeds in 11/26 archived attempts, whereas direct prompting yields zero audited passes. Cross-specification transfer is asymmetric: non-GPT specifications implemented by GPT~5.5 pass 4/4, while GPT~5.5 specifications implemented by weaker models fail 4/4, indicating a residual implementation-model bottleneck. The resulting Paper-to-Program Many-Body skill provides an auditable protocol for AI-assisted implementation of many-body algorithms and for diagnosing where externalization succeeds or fails.