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

Semantic Reasoning in Medicine: The Role of Knowledge Graphs Across Five Key Domains

arXiv:2606.15155v1 Announce Type: new Abstract: Knowledge graphs (KGs) have emerged as a promising solution for integrating and reasoning over complex biomedical and clinical data in healthcare. By representing structured relationships among entities such as diseases, drugs, symptoms, and patient records, KGs provide a semantic backbone for decision-making, prediction, recommendation, and personalized care. Recent advances have demonstrated their utility across diverse medical applications–including clinical decision support systems, disease and treatment outcome prediction, health recommender systems, precision medicine, and medical question answering–where KGs often enhance interpretability, semantic coherence, and patient-specific reasoning. In parallel, a growing body of work focuses on medical KG generation itself, proposing frameworks that construct graphs from EHRs, clinical narratives, biomedical literature, and web resources using ontologies, semantic web technologies, deep-learning-based information extraction, and hybrid neuro-symbolic pipelines. Despite this progress, significant challenges remain, including limited and fragmented knowledge coverage, difficulties in aligning heterogeneous data sources, the fragility of current reasoning and representation-learning methods on dense multi-relational graphs, and unresolved issues related to privacy, bias, and accountability. This survey reviews and categorizes current research on KGs in medicine along both application-oriented and methodology-oriented dimensions, discusses their benefits and technical foundations, and outlines key limitations and open research directions. By analyzing trends, architectures, and evaluation practices, this work aims to guide future developments in KG-driven medical AI systems and support their safe and effective integration into healthcare environments.

02.
arXiv (math.PR) 2026-06-18

On a class of unbalanced step-reinforced random walks

arXiv:2504.14767v4 Announce Type: replace Abstract: A step-reinforced random walk is a discrete-time stochastic process with long-range dependence. At each step, with a fixed probability $\alpha$, the so-called positively step-reinforced random walk repeats one of its previous steps, chosen randomly and uniformly from its entire history. Alternatively, with probability $1-\alpha$, it makes an independent move. For the so-called negatively step-reinforced random walk, the process is similar, but any repeated step is taken with its direction reversed. These random walks have been introduced respectively by Simon (1955) and Bertoin (2024) and are sometimes refered to the self-confident step-reinforced random walk and the counterbalanced step-reinforced random walk respectively. In this work, we introduce a new class of unbalanced step-reinforced random walks for which we prove the strong law of large numbers and the central limit theorem. In particular, our work provides a unified treatment of the elephant random walk introduced by Schutz and Trimper (2004) and the positively and negatively step-reinforced random walks.

03.
arXiv (CS.CL) 2026-06-19

Analyzing Error Propagation in Korean Spoken QA with ASR-LLM Cascades

We analyze how automatic speech recognition (ASR) errors propagate through ASR-LLM cascades in Korean spoken question answering (SQA), focusing on downstream semantic failures that conventional ASR metrics cannot fully capture. Our analysis shows that the relative downstream degradation caused by ASR errors is consistent across LLMs with different absolute performance, suggesting that cascade degradation largely tracks ASR-stage information loss. We further identify single-character Korean ASR errors as a Korean-specific loss channel, where even a minimal transcription difference can change the intended question and degrade downstream QA performance. Finally, an auxiliary comparison shows that a large audio language model outperforms an ASR-LLM cascade with an approximately matched language backbone in noisy Korean SQA, indicating the potential of direct audio input to mitigate transcript-induced information loss.

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

NeuroSymbolic AI for Legal AI-TRISM: Trustworthy, Reliable, Interpretable, Safe Models

arXiv:2606.15646v1 Announce Type: new Abstract: Large Language Models (LLMs) have transformed natural language processing, but their lack of interpretable reasoning and tendency to hallucinate pose significant challenges for legal applications. While LLMs show promise for legal text analysis and generation, they struggle with accurate citation attribution and precedent verification. For example, in legal contexts, a single incorrect precedent can jeopardize a case. Current approaches to improve LLM reliability in legal domains suffer from two key limitations: inadequate integration of structured legal knowledge during training or fine-tuning, and insufficient verification mechanisms for generated legal content. To address these challenges, we propose the TRISM (Trustworthy, Reliable, Interpretable, Safe Models) framework, which integrates NeuroSymbolic AI principles with LLMs to leverage both neural learning capabilities and symbolic reasoning over structured legal knowledge. The TRISM approach addresses the above limitations while maintaining interpretable decision pathways. Our framework formalizes the extraction of symbolic knowledge from legal textual documents and incorporates Retrieval-Augmented Generation (RAG) as a core component for grounding LLM outputs in verified legal sources. In this position paper, we make the following contributions: (1) An analysis of the limitations of AI in law; (2) Introduce RASOR RAG which creates foundations for neurosymbolic RAG by generating explicit interpretable rationales that could be formalized into symbolic representations; (3) A formalized methodology for creating symbolic legal knowledge bases that support both interpretable reasoning and output verification in LLMs; and (4) The TRISM framework for integrating symbolic legal knowledge with LLMs.

05.
arXiv (CS.AI) 2026-06-16

Optimal Transport for Machine Learners

arXiv:2505.06589v2 Announce Type: replace-cross Abstract: Modern machine learning repeatedly manipulates probability measures: empirical datasets, generated samples, latent distributions, class-conditional laws, particle systems, weights of wide networks and attention patterns. Optimal transport is useful in this setting because it compares such objects by asking how mass should move. It therefore combines a statistically meaningful notion of discrepancy with a geometry of interpolation, dual certificates and variational dynamics. This makes OT a common language for losses, generative modeling, domain adaptation, robust learning, barycenters, gradient flows and mean-field descriptions of learning algorithms. This book presents the main OT techniques with these machine-learning uses in mind. It starts from finite assignment and the Monge map viewpoint, passes to Kantorovich couplings and dual potentials, and then explains the algorithmic ideas that make transport usable: linear programming, semi-discrete cells, Sinkhorn scaling and low-dimensional projections. The same objects are then reused as a geometry of measures, giving Wasserstein distances, barycenters, gradient flows, dynamic formulations and Gaussian/Bures formulas. The final chapters emphasize the variants most relevant to modern ML: divergences and adversarial losses, entropic and unbalanced relaxations, robust or spectral ground geometries, Gromov and quantum extensions, and transport-based views of generative models, mean-field networks and attention dynamics. The goal is to keep the mathematics explicit while exposing the computational and geometric intuitions needed to turn OT into a working toolbox for machine learners.

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

Cloze: An Open Research Platform for Studying Human-AI Conversations in Mental Health Contexts

Cloze is an open-source web platform for conducting controlled, monitored studies of human-AI conversation in mental health research contexts. Consumer large language model (LLM) products such as ChatGPT, Claude, and Gemini are built for individual productivity, and offer researchers little experimental control, inconsistent data export, and no shared safety scaffolding that holds across providers. Cloze gives research teams a single environment in which they configure which models participants converse with, how the AI is instructed, how conversations are scheduled over time, and which safety constraints apply unconditionally, while every message is captured with full provenance (model version, prompt configuration, timing). The platform currently supports OpenAI, Anthropic, Google, and locally hosted open-weight models served through Ollama behind a unified interface, and runs in the cloud or fully on premises so that participant data need never leave an institution. Cloze is research infrastructure for building an evidence base on human-AI interaction in mental health contexts. It is not a therapeutic product.

07.
medRxiv (Medicine) 2026-06-16

Validating an Early Pregnancy HbA1c as the Screening Test for Gestational Diabetes Mellitus: Findings from PRISMA Pakistan Cohort

Background: Early identification of gestational diabetes mellitus (GDM) is critical to improving maternal and neonatal outcomes, particularly in resource-constrained settings where universal oral glucose tolerance testing (OGTT) is burdensome. We assessed whether early-pregnancy HbA1c alone or combined with common risk factors can predict GDM and reduce the burden of OGTT requirements in a peri-urban cohort in Karachi, Pakistan. Methods: We conducted a secondary analysis of the Pregnancy Risk Infant Surveillance and Measurement Alliance (PRISMA) Pakistan cohort. Women enrolled before 20 weeks' gestation with available early-pregnancy HbA1c and a 2-hour 75g OGTT at 24 to 28 weeks were included. We externally validated GDM prediction models originally developed in the STRiDE-India cohort. Model performance was evaluated using receiver operating characteristic (ROC) curves and area under the curve (AUC). We assessed four models: HbA1c alone (Model 1a); age, BMI, and family history of diabetes mellitus (FH DM) (Model 1b); HbA1c combined with age, BMI, and FH DM (Model 2); and an extended model, i.e., Model 2 combined with socioeconomic status, gestational age, parity, systolic and diastolic blood pressure (Model 3). A dual-threshold approach was applied to assess rule-in and rule-out performance. Results: Among 2,489 women, GDM incidence was 7.5% (n=186). Models with a broader set of predictors demonstrated higher AUC values, with Model 2 achieving an AUC of 0.61 (95% CI: 0.57, 0.66). Including additional factors (Model 3) did not further improve predictive ability (AUC: 0.62; 95% CI: 0.58, 0.66). In addition, at predefined thresholds, Model 2 achieved sensitivity of 73.7% (rule-out) and specificity of 83.5% (rule-in), with the potential to reduce OGTT requirements (58.5%). Conclusions: Early-pregnancy risk stratification using HbA1c combined with simple clinical predictors offers a pragmatic approach to streamline GDM screening among high-risk pregnant women. A dual-threshold strategy using Model 2 could reduce reliance on universal OGTT while prioritizing high-risk women for confirmatory testing.

08.
arXiv (CS.CL) 2026-06-17

Scaling Enterprise Agent Routing: Degradation, Diagnosis, and Recovery

Production LLM assistants route user requests to growing libraries of specialized tools, but how does routing accuracy degrade as the catalog scales? We study single-step routing on a 110-agent, 584-tool catalog from a deployed enterprise productivity assistant, evaluating three frontier models from 10 to 110 agents. Routing F1 on under-specified requests drops 16–23 percentage points across models. An oracle analysis decomposes the degradation into a retrieval gap (the model cannot surface the right tool) and a confusion gap (even with perfect retrieval, the oracle ceiling drops 10pp). Embedding-based shortlisting recovers +10–11pp F1 at full scale across all three models and two providers. A production annotation study (1,435 human-labeled utterances, three annotators) confirms the recovery on real traffic at +10–17pp despite 10–15pp lower absolute performance.

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

Rethinking Cross-Layer Information Routing in Diffusion Transformers

Diffusion Transformers (DiTs) have become a de facto backbone of modern visual generation, and nearly every major axis of their design – tokenization, attention, conditioning, objectives, and latent autoencoders – has been extensively revisited. The residual stream that governs how information accumulates across layers, however, has been directly inherited from the original Transformer. In this paper, we present a systematic empirical analysis of cross-layer information flow in DiTs, jointly along depth and denoising timestep, and identify three concrete symptoms of traditional residual addition, namely monotonic forward magnitude inflation, sharp backward gradient decay, and pronounced block-wise redundancy. Motivated by this diagnosis, we propose Diffusion-Adaptive Routing (\textsc{DAR}), a drop-in residual replacement that performs learnable, timestep-adaptive, and non-incremental aggregation over the history of sublayer outputs. Moreover, the proposed \textsc{DAR} is compatible with many modern Transformer enhancement methods, such as REPA. On ImageNet $256\times256$, \textsc{DAR} improves SiT-XL/2 by $2.11$ FID ($7.56$ vs.\ $9.67$) and matches the baseline's converged quality with $8.75\times$ fewer training iterations. Stacked on top of REPA, it yields a $2\times$ training acceleration in the early stage, suggesting cross-layer information routing as an underexplored design axis in diffusion modeling, one that operates orthogonally to existing representation-alignment objectives. Beyond pretraining, \textsc{DAR} can also be applied during the fine-tuning stage of large-scale T2I models and preserves high-frequency details during Distribution Matching Distillation.

10.
arXiv (CS.LG) 2026-06-18

Unreduced Persistence Diagrams for Topological Machine Learning

arXiv:2507.07156v2 Announce Type: replace-cross Abstract: Supervised machine learning pipelines trained on features derived from persistent homology have been experimentally observed to ignore much of the information contained in a persistence diagram. Computing persistence diagrams is often the most computationally demanding step in such a pipeline, however. To explore this dynamic, we introduce several methods to generate topological feature vectors from unreduced boundary matrices and investigate their theoretical and computational properties. We compared the performance of pipelines trained on vectorizations of unreduced PDs to vectorizations of fully-reduced PDs across several data and task types. Our results indicate that models trained on PDs built from unreduced diagrams can perform on par and even outperform those trained on fully-reduced diagrams on some tasks. We also benchmarked the computational performance of an algorithm for computing unreduced diagrams, which was implemented as a heavily modified version of Ripser. These computations are parallelizable and required an order of magnitude less memory on average compared to computing full persistence diagrams. Our results suggest that machine learning pipelines which incorporate topology-based features may benefit in terms of computational cost and performance by utilizing information contained in unreduced boundary matrices.

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

Noise-Guided Transport for Imitation Learning

arXiv:2509.26294v2 Announce Type: replace-cross Abstract: We consider imitation learning in the low-data regime, where only a limited number of expert demonstrations are available. In this setting, methods that rely on large-scale pretraining or high-capacity architectures can be difficult to apply, and efficiency with respect to demonstration data becomes critical. We introduce Noise-Guided Transport (NGT), a lightweight off-policy method that casts imitation as an optimal transport problem solved via adversarial training. NGT requires no pretraining or specialized architectures, incorporates uncertainty estimation by design, and is easy to implement and tune. Despite its simplicity, NGT achieves strong performance on challenging continuous control tasks, including high-dimensional Humanoid tasks, under ultra-low data regimes with as few as 20 transitions.

12.
arXiv (CS.AI) 2026-06-11

Quantized Stochastic Primal-Dual Methods for Distributed Optimization under Relaxed Global Geometry

arXiv:2606.11339v1 Announce Type: cross Abstract: We study distributed optimization with stochastic gradients and finite-bit communication modeled by random (unbiased) quantization. We propose q-PDGD, a quantized stochastic primal-dual method, and analyze it under relaxed global geometry. Under restricted secant inequality (RSI), a constant step-size yields linear contraction to an explicit neighborhood determined by gradient noise, quantization distortion, and network connectivity, while a diminishing step-size achieves O(1/k) convergence without shared-minimizer assumptions. Under Polyak-Lojasiewicz (PL) inequality, we obtain linear-to-neighborhood convergence in the same stochastic quantized setting. Our results match the best-known centralized stochastic rates in oracle complexity, and are supported by experiments demonstrating the predicted tradeoffs between quantization level, step-size choice, and graph structure.

13.
medRxiv (Medicine) 2026-06-15

Midwifery Practice in Conflict Contexts: Lived Experiences from Somalia and Nigeria

Background: Midwives are a central cadre in the health system, particularly in conflict-affected settings where they are sometimes the primary or even only skilled providers available. Yet, despite their critical role, there is limited qualitative evidence capturing their lived experiences and how these shape workforce entry, retention, and overall well-being. Methods: Drawing on a phenomenological research methodology, this qualitative study was embedded within a larger prospective longitudinal cohort of midwifery students and graduates in Somalia and Nigeria. We conducted focus group discussions with graduate midwives (n=48 in Nigeria; n=63 in Somalia) to explore their experiences transitioning into the workforce and their realities working in health systems impacted by conflict and violent insecurity. Data were analysed using inductive thematic analysis. Results: Five themes emerged from the data: (1) job search and workforce entry, which was described as fraught with challenges and shaped by a set of formal systems in Nigeria but informal networks and structural barriers in Somalia (2) working conditions that were marked by resource scarcity, infrastructural challenges, and heavy and unreasonable workloads, (3) safety, security and coping strategies that differed across the two contexts but reflected persistent exposure to violence and a reliance on ad hoc and personal coping in lieu of systematic protection, (4) community perceptions of midwives, shaped and constrained by social and gender norms and (5) mental health and emotional wellbeing, highlighting stress, burnout and moral injury experienced by this cadre. Conclusion: Our findings highlight the profound challenges faced by midwives working in conflict-affected settings, and they shine a light on the urgent need to support and invest in this critical and predominantly female health workforce.

14.
arXiv (quant-ph) 2026-06-11

Rolling Stock Planning Using the Quantum Approximate Optimization Algorithm

arXiv:2606.11383v1 Announce Type: new Abstract: Rolling stock planning is a complex optimization problem in railway management that involves assigning physical trains to scheduled trips while minimizing operational costs. In this work, we address a specific instance of this problem featuring 190 trips over two days, subject to constraints such as mandatory maintenance stops. We reformulate the problem as a Maximum-Weight Independent Set (MWIS) problem on a graph where nodes represent feasible train cycles. To handle the computational complexity of the large search space, we propose a hybrid divide-and-conquer algorithm. This approach iteratively selects subgraphs and solves the MWIS problem using various solvers, including exact classical methods and the Quantum Approximate Optimization Algorithm (QAOA). We evaluate the algorithm's performance by comparing these methods and analyzing the scaling with respect to subgraph size, with QAOA assessed through both classical simulation and execution on a quantum device (IQM Emerald). Our results indicate that increasing the subgraph size generally improves solution quality, demonstrating that the hybrid framework can effectively bridge the gap between polynomial-time approximate solvers and exponential-time exact methods.

15.
bioRxiv (Bioinfo) 2026-06-11

TMO: ASYMMETRIC CROSS-MODAL ATTENTION FOR LEARNINGCELL-STATE-DEPENDENT REGULATORY LAGS FROM SINGLE-CELL MULTIOMIC DATA

Abstract Background: Single-cell multi-omics technologies simultaneously measure chromatin accessibility (ATAC) and gene expression (RNA), providing a unique window into the temporal ordering of regulatory events during differentiation. However, most computational models treat the two modalities symmetrically, ignoring the directional relationship between chromatin and transcription, and existing lag-aware methods estimate a single global lag per gene, failing to capture cell-state-dependent dynamics. Methods and Results: We introduce Temporal Multi-Omics (TMO), a deep learning framework that learns signed, cell-state-conditional regulatory lags ({Delta}{tau}) using asymmetric cross-modal attention. TMO projects RNA and ATAC into 50 latent components each, tokenises each cell as a sequence of 100 tokens, and uses a two-pass transformer in which a data-driven lag prior - derived from a sliding-window cross-correlation function - directly biases attention asymmetrically. On four independent 10x Multiome datasets (mouse brain, human brain, mouse kidney, human PBMC), the asymmetric model achieves Lag Concordance Scores (LCS) of 0.988-0.999, compared to 0.048-0.108 for an architecturally identical symmetric baseline. A stratified 80/20 held-out experiment confirms that the learned component-lag ordering generalises to unseen cells (held-out LCS 0.85-0.99). Clustered {Delta}{tau} heatmaps show positive {Delta}{tau} (ATAC-led priming) in early pseudotime and negative {Delta}{tau} (RNA-led, activity-dependent regulation) in late pseudotime; the ATAC-RNA correlation heatmap exhibits a U-shaped pattern indicative of developmental decoupling. Components with the most positive {Delta}{tau} are enriched for chromatin organization and stem cell differentiation (FDR < 0.05), while those with the most negative {Delta}{tau} are enriched for synaptic signalling and immune activation. Ablating the cell-state information from the lag predictor reduces the LCS and collapses per-component temporal dynamics (KS p [&le;] 0.039 in all four tissues), proving that TMOs dynamic lag patterns depend on cell-state conditioning. Independent ChIP-seq validation for four transcription factors (PAX5, Pax6, ASCL1, Hnf4) confirms highly significant separation between target genes and expression-matched background (p < 10-4 in all cases). Two Multiome Perturb-seq screens provide causal validation: SMARCB1 knockout shows a directional trend (1.5-fold target shift, p = 0.056, n = 147 perturbed cells), and SMARCE1 knockout reaches statistical significance (p = 0.0089, n = 3,394 perturbed cells). Gene-level cross-correlation independently validates that the regulatory lag signal is present in the raw data, and TMO further identifies rare, statistically significant biphasic gene programs where the regulatory direction reverses across pseudotime. Conclusions: TMO is the first method to make regulatory lag a learnable, cell-state-conditional, and architecturally encoded parameter. It is scalable, interpretable, and open-source, providing a powerful tool for studying regulatory timing in development, disease, and perturbation screens.

16.
PLOS Computational Biology 2026-06-05

Heuristic multi-site optimization for protein sequence design using Masked Protein Language Models

作者:

by Lijuan Wang, Yuze Wang, Chen Qiu, Liwei Xiao, Xianliang Liu, Junjie Chen Protein sequence design for tailored functional properties is a fundamental task in protein engineering, with critical applications in drug discovery and therapeutic development. Efficient navigation of the combinatorial vastness of protein sequence space to identify functional variants remains a formidable challenge. Conventional approaches, which predominantly rely on template-based local search or single-residue mutagenesis, are constrained by their susceptibility to local optima and their potential risk of destabilizing native structural stability. In this study, we introduce ProtHMSO, a heuristic multi-site optimization framework leveraging masked protein language models (ProtLMs) for context-aware sequence exploration. ProtHMSO mimics natural evolutionary mechanisms by employing ProtLM-derived substitution probabilities to guide heuristic searches for synergistic mutations, thereby constraining combinatorial search spaces through evolutionary and biophysical priors. ProtHMSO is further applied to replace the exploration strategies in genetic algorithms (GAs) and Monte Carlo tree search (MCTS) for improving their convergence efficiency. Benchmark experiments demonstrate that protein sequences generated by ProtHMSO exhibit superior functional performance and closer alignment with natural sequence distribution, compared with state-of-the-art methods. These advancements highlight that ProtHMSO has strong potential and compatibility to accelerate functional protein discovery, offering a robust framework for efficient and context-aware exploration of protein sequence space.

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

YeasierAgent: Agentic Social Sandbox as a Canvas for Intent-Driven Creation of Platform-Agnostic Symbiotic Agent-Native Applications

作者:

arXiv:2606.13722v1 Announce Type: new Abstract: This paper introduces YeasierAgent, an application-building paradigm based on symbiotic agents, narrative worlds, and scene-aware interaction. It challenges the conventional device-coupled model of software by redefining applications as collaborative spaces among users, agents, and worlds. We present a system architecture that achieves two primary contributions: (1) enabling the rapid, cross-platform construction of agent-native applications by utilizing platform-agnostic interactive units (agents, scenes, dialogue) rather than fixed graphical layouts; and (2) unifying the emotional companionship and practical tool execution attributes of intelligent agents within a single experiential sandbox. By integrating automated generation, user-created worlds, and spatial multi-agent collaboration, YeasierAgent formalizes the category of Symbiotic Agent-Native Applications, demonstrating a shift from isolated, tool-specific chatbots toward cohesive, socially embedded computational environments.

18.
arXiv (CS.LG) 2026-06-19

Benign overfitting beyond prediction: The ordinary least squares interpolator

arXiv:2309.15769v3 Announce Type: replace-cross Abstract: Recent advances in deep learning have highlighted the phenomenon of benign overfitting in overparameterized statistical models, sparking significant interest in understanding its foundations. Owing to its simplicity and practical relevance, the ordinary least squares (OLS) interpolator has become a key object of study for gaining theoretical insight into this phenomenon. While the properties of OLS are well understood in classical underparameterized settings, its behavior in the overparameterized regime – unlike that of ridge regression or the lasso – remains comparatively less explored. We contribute to this growing literature by deriving new algebraic and statistical results for the minimum $\ell_2$-norm OLS interpolator. In contrast to much of the existing work, which focuses on prediction risk, we center our analysis on parameter estimation and inference, which are fundamental for many statistics and causal inference applications. Specifically, we establish overparameterized analogues of (i) the leave-$k$-out formulas, (ii) the omitted variable bias formula, and (iii) the Frisch-Waugh-Lovell theorem. Under the Gauss-Markov model, we further extend the Gauss-Markov theorem and analyze variance estimation under homoskedasticity in the overparameterized setting. Collectively, these results provide a systematic framework for studying parameter estimation and inference in overparameterized linear models, offering a novel perspective on benign overfitting beyond its implications for prediction.

19.
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.

20.
arXiv (CS.CV) 2026-06-11

TopoHR: Hierarchical Centerline Representation for Cyclic Topology Reasoning in Driving Scenes with Point-to-Instance Relations

Topology reasoning is crucial for autonomous driving. Current methods primarily focus on instance-level learning for centerline detection, followed by a sequential module for topology reasoning that relies on simplified MLP layers. Moreover, they often neglect the importance of point-to-instance (P2I) relationships in topology reasoning. To address these limitations, we present TopoHR (Topological Hierarchical Representation), a novel end-to-end framework that establishes cyclic interaction between centerline detection and topology reasoning, allowing them to iteratively enhance each other. Specifically, we introduce a hierarchical centerline representation including point queries, instance queries, and semantic representations. These multi-level features are seamlessly integrated and fused within a hierarchical centerline decoder. Furthermore, we design a hierarchical topology reasoning module that captures both fine-grained P2I relationships and global instance-to-instance (I2I) connections within a unified architecture. With these novel components, TopoHR ensures accurate and robust topology reasoning. On the OpenLane-V2 benchmark, TopoHR refreshes state-of-the-art performance with significant improvements. Notably, compared with previous best results, TopoHR achieves +3.8 in $\mathrm{DET}_{l}$, +5.4 in $\mathrm{TOP}_{ll}$ on $subset_A$ and +11.0 in $\mathrm{DET}_{l}$, +7.9 in $\mathrm{TOP}_{ll}$ on $subset_B$, validating the effectiveness of the proposed components. The code will be shared publicly at https://github.com/Yifeng-Bai/TopoHR.git.

21.
arXiv (CS.CV) 2026-06-11

CoVR-R:Reason-Aware Composed Video Retrieval

Composed Video Retrieval (CoVR) aims to find a target video given a reference video and a textual modification. Prior work assumes the modification text fully specifies the visual changes, overlooking after-effects and implicit consequences (e.g., motion, state transitions, viewpoint or duration cues) that emerge from the edit. We argue that successful CoVR requires reasoning about these after-effects. We introduce a reasoning-first, zero-shot approach that leverages large multimodal models to (i) infer causal and temporal consequences implied by the edit, and (ii) align the resulting reasoned queries to candidate videos without task-specific finetuning. To evaluate reasoning in CoVR, we also propose CoVR-Reason, a benchmark that pairs each (reference, edit, target) triplet with structured internal reasoning traces and challenging distractors that require predicting after-effects rather than keyword matching. Experiments show that our zero-shot method outperforms strong retrieval baselines on recall at K and particularly excels on implicit-effect subsets. Our automatic and human analysis confirm higher step consistency and effect factuality in our retrieved results. Our findings show that incorporating reasoning into general-purpose multimodal models enables effective CoVR by explicitly accounting for causal and temporal after-effects. This reduces dependence on task-specific supervision, improves generalization to challenging implicit-effect cases, and enhances interpretability of retrieval outcomes. These results point toward a scalable and principled framework for explainable video search. The model, code, and benchmark are available at https://github.com/mbzuai-oryx/CoVR-R.

22.
arXiv (math.PR) 2026-06-11

Mean-field limits for stochastic particle systems on dense graphs

arXiv:2606.11369v1 Announce Type: new Abstract: We study stochastic interacting particle systems whose interaction structure is described by dense weighted directed graphs converging to a graphon. In the thermodynamic limit, we prove a law of large numbers for the empirical measure process and derive a deterministic nonlinear master equation describing the macroscopic evolution. The limiting equation retains the heterogeneous interaction structure of the microscopic system through the limiting graphon, allowing for spatially non-homogeneous behaviors such as localized or community-type interactions.

23.
arXiv (quant-ph) 2026-06-16

Quantifying Coherence-to-Entanglement Conversion Efficiency under Noisy Operations

arXiv:2606.16916v1 Announce Type: new Abstract: We investigate the noise-limited conversion of local quantum coherence into bipartite entanglement in a minimal two-qubit protocol comprising a coherent single-qubit input, an incoherent ancilla, an ideal CNOT operation, and subsequent environmental noise. Employing the $l_1$-norm of coherence and the entanglement negativity as resource quantifiers, we establish an exact closed-form correspondence between local single-qubit input coherence and the two-qubit entanglement generated in the noiseless limit, showing that the output negativity is precisely one half of the initial $l_1$-coherence. We then derive analytic expressions for the surviving entanglement and the associated coherence-to-entanglement conversion efficiency under two representative noise mechanisms: independent phase damping and global two-qubit depolarizing noise. The two channels exhibit qualitatively distinct degradation behavior. Phase damping induces a universal multiplicative suppression of the generated entanglement, yielding a coherence-independent conversion efficiency and no finite-noise entanglement sudden death. In contrast, global depolarization introduces an isotropic mixing contribution that shifts the partial-transpose spectrum, producing coherence-dependent degradation and a finite sudden-death threshold. We show that maximally coherent inputs not only maximize the entanglement generated by the CNOT protocol but also optimize its robustness against depolarizing noise. Direct density-matrix simulations validate the analytic results to numerical precision. These findings provide a compact analytic benchmark for assessing how different noise mechanisms constrain coherence-to-entanglement conversion in elementary quantum-information protocols and near-term quantum devices.

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

Reason, Then Re-reason: Cross-view Revisiting Improves Spatial Reasoning

Spatial reasoning from egocentric videos is inherently challenging because the observable evidence is constrained by the camera trajectory. Existing methods rely on single-turn inference, forcing models to resolve geometric ambiguity through semantic priors rather than verifiable evidence. We argue that spatial reasoning should be revisitable: conclusions formed under limited evidence should remain open to revision when complementary viewpoints become available. Building on this insight, we propose Reason, then Re-reason (ReRe), a training-free, inference-time framework with two phases: in the Reason Phase, an MLLM forms a spatial hypothesis from the original video; in the Re-reason Phase, it verifies or revises the hypothesis by observing a synthesized novel-view video. To enable effective cross-view revisiting, we design a Geometry-to-Video pipeline that renders strategically complementary novel views from predicted 3D geometry. These views feature an elevated, oblique perspective with scene-spanning coverage, while preserving the MLLM's native video interface without architectural modifications. Extensive evaluations on VSI-Bench and STI-Bench demonstrate that ReRe substantially boosts open-source MLLMs to rival proprietary state-of-the-art performance. Project page: https://zhenjiemao.github.io/ReRe/

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

Symplectic Transversality and Endpoint Green Estimates for Finite-Horizon Pontryagin Systems

arXiv:2606.17762v1 Announce Type: cross Abstract: We study horizon-uniform local branches of finite-horizon discrete-time Pontryagin boundary value systems after smooth control elimination. The central input is a two-point endpoint inverse for the linearization. We verify this inverse from scaled stable–unstable boundary transversality, prove the associated endpoint-corrected Green estimate, and combine it with weighted contractions to obtain existence, uniqueness, Lipschitz dependence, and first-order expansions with constants independent of the horizon. The framework covers smooth nonlinear endpoint maps, including the original Pontryagin rows that fix the initial state and couple the terminal costate to the terminal state. Symplectic and Riccati criteria verify the inverse hypothesis at the level of the matrix data; in particular, every stabilizable linear-quadratic system with invertible dynamics and definite weights is covered, including noncommuting coupled data. A numerical section illustrates the certificates and the horizon-uniform first-order expansion.