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01.
arXiv (math.PR) 2026-06-16

Effective Resistances and Commute Times in Sparse Random Geometric Graphs

arXiv:2606.14895v1 Announce Type: new Abstract: The commute time between two nodes in a network - the expected number of steps for a random walk to travel from one node to the other and then return - is a metric of broad importance arising in community detection, network routing, dimensionality reduction, and diffusion modeling. For random geometric graphs (RGGs), in which nodes are placed at random in a spatial domain and connected pairwise wherever their Euclidean distance is below a threshold radius, the relationship between commute times and the embedding geometry remains poorly understood outside very dense settings (where the role of the geometry disappears and commute times degenerate to a sum of inverse degrees). We develop and numerically validate a model for approximating commute times in sparse RGGs on a torus by combining theoretically motivated geometric contributions with an inverse degree sum. The geometric terms include a universal logarithmic contribution from the Laplacian, a quadratic correction encoding the compact topology of the torus, and a quartic angular term reflecting the square anisotropy of the domain. We fit this model to samples of node pairs across a range of graph sizes and mean degrees, demonstrating good predictive performance and that the geometric terms contribute significantly to model fit. We then study the continuous perturbation of the model from a regular square lattice to a fully random geometric graph, further validating the functional model form through this transition and showing how commute times in sparse RGGs retain meaningful geometric information about the embedding space.

02.
arXiv (CS.CL) 2026-06-19

Quality Over Clicks: Iterative Reinforcement Learning for Early-Stage E-Commerce Query Suggestion

Existing dialogue systems rely on query suggestion to enhance user engagement. Recent approaches mainly optimize generative models using click-through rate (CTR) models to align with user preferences. However, these methods are less effective in early-stage deployment scenarios, where click feedback is sparse and insufficient for training a reliable CTR model. To bridge this gap, we propose QualEQS, a quality-first iterative reinforcement learning framework for e-commerce query suggestion. We formalize actionable suggestion quality along three dimensions that directly affect downstream usability: answerability, factuality, and information gain. To continuously improve from online traffic without click supervision, we further propose group-level disagreement among candidate suggestions to identify ambiguous query contexts and mine hard training cases for iterative refinement. We also introduce EQS-Benchmark, a dataset of 16,949 real-world e-commerce queries for offline training and evaluation. Experiments show that our quality-based offline metrics correlate strongly with online performance, providing a practical evaluation recipe for sparse-feedback deployment. In both offline and online settings, QualEQS consistently outperforms strong baselines, yielding a 6.81% improvement in online ChatPV in a real-world enterprise-level conversational shopping assistant system.

03.
arXiv (CS.CV) 2026-06-18

Intrinsic 4D Gaussian Segmentation from Scene Cues

Dynamic 4D Gaussian Splatting reconstructs deforming scenes with high fidelity and is increasingly adopted as a representation for dynamic 3D scenes. Putting such a scene to use, for editing, manipulation or motion analysis, first requires segmenting it: grouping the Gaussian primitives into coherent objects. Current pipelines obtain this grouping by importing 2D masks from foundation models such as SAM and lifting or distilling them into the Gaussian representation. In dynamic scenes these masks must be generated across many frames and views, which is costly, and the resulting segmentation can depend strongly on the quality and consistency of those external masks. We ask how much object-level structure can instead be recovered from the Gaussians themselves, and propose Intrinsic-GS, a training-free, mask-free method that builds a sparse affinity graph over Gaussian primitives from appearance, orientation, scale, deformation-trajectory and non-learned rendered-boundary cues. The graph is partitioned with Leiden community detection, requiring no foundation model and no learned feature field. On the standard 4D Gaussian segmentation benchmarks, Neu3D and HyperNeRF, Intrinsic-GS recovers substantial object structure without mask supervision, reaching 0.746 mIoU on Neu3D and 0.575 on HyperNeRF; on Neu3D, a geometry-only variant reaches 0.902 mIoU, matching SAM-supervised TRASE. On HyperNeRF, Intrinsic-GS runs 12.5x faster than the mask-generation and feature-rendering stages used by mask-supervised pipelines. These results suggest that much of the segmentation signal is already encoded in the Gaussians themselves, offering a fast, mask-free direction for 3D and 4D Gaussian segmentation that may also point toward more generalizable, robust segmentation in settings where external masks are unreliable or expensive.

04.
arXiv (CS.LG) 2026-06-11

A Multi-Modal Sensor Fusion Instrument for Measuring Regional Human Mobility: The Distributed Human Data Engine (DHDE)

arXiv:2603.21639v2 Announce Type: replace-cross Abstract: Accurately estimating human mobility in peripheral regional economies presents a fundamental measurement challenge: physical ground-truth sensors are sparse, behavioral intent signals are heterogeneous, and environmental friction introduces systematic bias into demand inference. We introduce the Distributed Human Data Engine (DHDE), a multi-modal sensor fusion architecture that addresses this challenge by integrating physical instrumentation (Edge-AI cameras), digital intent signals (route search impression metrics), behavioral records (90,350 spending records, 97,719 standardized survey responses), and meteorological data across four geographically distributed nodes in Fukui, Japan. The primary measurement-science contribution is the design, deployment, and cross-node validation of the DHDE as a sparse-sensor compensation instrument: a heterogeneous sensor fusion architecture that anchors non-stationary digital intent signals to concurrent physical ground-truth counts, correcting for systematic bias introduced by meteorological planning friction. The instrument is implemented as an ensemble inference pipeline (Random Forest and Ordinary Least Squares with Newey-West robust inference), calibrated across 397 daily observations and validated by chronological holdout replication across four geographically distinct node types. The primary OLS specification achieved an in-sample explanatory power of R2 = 0.810 and a chronological out-of-sample predictive performance of R2 = 0.683. Results identify an Under-Vibrancy Paradox where macro-regional visitor satisfaction correlates positively with crowd density (Spearman rank correlation rs = +0.150, p = 0.002). We estimate an annual proxy gap of 865,917 intent-implied visits, corresponding to JPY 11.96 billion (USD 72.6 million) in foregone revenue.

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

Starter-Iterator Neural Operator: A Unified Architecture for High-Fidelity Forward and Inverse PDE Problems

arXiv:2606.18305v1 Announce Type: cross Abstract: Operator learning is an emerging interdisciplinary field that integrates machine learning with scientific computing. By mapping infinite-dimensional function spaces, this approach provides an efficient surrogate modeling framework for high-dimensional partial differential equations (PDEs). Compared to traditional numerical solvers, it achieves a superior trade-off between computational complexity and approximation accuracy, demonstrating significant advantages in many-query tasks such as real-time prediction and parameter sweeps. Given the stringent accuracy requirements of both forward simulation and inverse inference, as well as the precision bottlenecks of existing operator learning methods in handling complex boundaries or long-term evolution, we propose the Starter-Iterator Neural Operator (SINO). Our framework reinterprets the initialization strategies and iterative formats of traditional iterative methods through neural networks, establishing an efficient approach for spectral-spatiotemporal collaborative modeling. Specifically, the frequency-domain initialization module captures globally stable low-frequency features, while the time-domain learning module focuses on optimizing local solution residuals, thereby effectively overcoming the inherent limitations of conventional single-domain modeling approaches. Extensive experiments on typical dynamical systems such as the Navier-Stokes equations and acoustic wave equations, as well as practical applications including super-resolution imaging and weather forecasting, demonstrate that SINO achieves outstanding performance in numerical accuracy, generalization capability, and robustness.

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

A Three-Layer Framework for AI in Scientific Discovery

作者:

arXiv:2606.13566v1 Announce Type: new Abstract: Current discussions of AI in scientific discovery are often dominated by two visible capabilities: search over existing knowledge and execution through optimization, simulation, and automation. Both are important, but neither fully captures the central act of discovery: the formation and evolution of models. This paper proposes a three-layer view of AI in discovery. Layer 1 is search and retrieval by large language models. Layer 2, as the main innovation of this paper, is model formation through qualitative reasoning: the capacity to recognize when a current framework is structurally inadequate and to understand the problem within a broader representational space, not through trial and error, but through structural insight into what is missing and where it can be found. Layer 3 is execution, optimization, and refinement. The main claim is that Layer 2 is both the most important and the least developed. Search without model formation remains confined to inherited frameworks, while execution without conceptual revision only amplifies an existing formulation. We illustrate Layer 2 reasoning through three case studies: S. S. Chern's intrinsic proof of the Gauss-Bonnet theorem, the resolution of the Nesterov Accelerated Gradient convergence problem via Lyapunov functions, and the autonomous disproof of the Erdos unit distance conjecture by OpenAI in 2026. Each case exhibits the same structural signature: a framework that had become inadequate, a missing conceptual object, and a resolution found in an unexpected neighboring field.

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

Ensembles of Large Language Models for Identifying EQ-5D Studies in PubMed Based on Their Abstracts

The rapid increase in scientific publications leads to the fact that manual study screening in systematic literature reviews (SLRs) is increasingly resource consuming, inefficient, and inconsistent. Classifying studies that clearly report health-related quality-of-life results, such as EQ-5D data, requires a high level of clinical interpretation and poses challenges for human reviewers. This study investigates the use of Google's Gemini and Gemma large language models (LLMs) in automating EQ-5D detection in the PubMed biomedical database based only on published abstracts. A multi-phase framework is proposed that integrates few-shot prompting, weight ensembling aggregation, and a soft stacking meta-classifier. Nine LLMs are evaluated on a dataset of PubMed studies manually labeled by two experts regarding EQ-5D reporting. The weighted ensemble of gemini-2.5-pro, gemma-3-12b, and gemma-3-27b obtained a 0.74 weighted F1-score and 0.74 accuracy, exceeding individually attained results. The ensembling of top-performing models improved the balance between precision and recall compared to individual models, while the soft stacking approach provided greater reliability and interpretability. Feature analysis shows that the probability results from the models are important in guiding the final predictions. The findings suggest that an ensemble-based LLM setup is a reliable and scalable approach for automating screening in biomedical research.

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

A graph neural network surrogate model for mesh-based crashworthiness prediction of vehicle panel components

arXiv:2503.17386v2 Announce Type: replace-cross Abstract: Crashworthiness is a key performance measure in the design of safety-critical vehicle panel components such as B-pillars. Finite element (FE) simulations are widely used to evaluate crash responses but remain computationally expensive for large-scale, nonlinear impact scenarios, particularly when integrated into iterative design and optimisation processes. Although machine learning-based surrogate models have been developed for rapid crashworthiness analysis, they exhibit limitations in detailed representation of complex 3-dimensional components. Graph Neural Networks (GNNs) have emerged as a promising solution for processing data with complex structures. However, existing GNN models often lack sufficient accuracy and computational efficiency to meet industrial demands. This paper proposes Recurrent Graph U-Net (ReGUNet), a graph-based surrogate model for crashworthiness analysis of vehicle panel components. By representing FE meshes in graph form, the model naturally accommodates complex irregular structural geometries. Its hierarchical architecture improves computational efficiency and accuracy, while the introduction of recurrence enhances stability of temporal predictions over multiple time steps. A side-impact case study of hot-stamped steel B-pillars with varying geometries is used to generate training dataset. The trained model demonstrates high accuracy in predicting the dynamic deformation behaviour and crashworthiness indicators of previously unseen component designs. ReGUNet achieves over a 52% reduction in the average deformation prediction error relative to baseline methods, together with markedly improved computational efficiency. ReGUNet provides rapid and reliable crashworthiness assessments, which in turn accelerates the design cycle of vehicle panel components.

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

TextMesh4D: Zero-shot Text-to-4D Mesh Generation

Large-scale, high-quality dynamic 3D (4D) assets are essential for learning physically grounded representations, but remain costly to capture and annotate at scale. This limits the viability of supervised 4D learning and motivates zero-shot text-to-4D generation leveraging pretrained diffusion priors. To model complex dynamics, prior methods typically adopt implicit 3D representations (e.g., NeRFs or 3DGS) for their deformation capacity. However, their implicit nature provides limited control over surface topology, which hinders high-fidelity geometry and makes temporally coherent surface reconstruction challenging. To address these limitations, we explore zero-shot text-to-4D mesh generation. However, a structural mismatch arises when combining diffusion-based guidance with topology-constrained meshes: the guidance is noisy and spatially inconsistent, while meshes impose severe topological constraints, making direct vertex-level deformation unstable. In this paper, we introduce TextMesh4D, the first zero-shot framework for text-to-4D that directly generates dynamic meshes by addressing the above challenge at two complementary levels. Geometrically, we shift deformation modeling from vertices to faces via a Jacobian Deformation Field (JDF), enabling topology-aware surface reconstruction through an integrability-enforcing integration formulation. Semantically, we propose a Local-Global Semantic Regularizer (LGSR) that preserves identity over time by jointly constraining local deformation plausibility and global shape consistency. Extensive experiments demonstrate state-of-the-art temporal consistency, structural fidelity, and visual quality, while remaining efficient on a single 24GB GPU.

10.
arXiv (math.PR) 2026-06-16

Transposition Approach to Optimal Control of McKean-Vlasov SPDEs

arXiv:2603.06245v2 Announce Type: replace Abstract: In this paper, we investigate an optimal control problem for McKean-Vlasov stochastic partial differential equations, in which the coefficients depend on the law of the state process. For systems with nonconvex control sets, we establish a Pontryagin-type stochastic maximum principle that provides necessary optimality conditions for admissible controls. The analysis is based on the classical spike variation method together with the introduction of an adjoint backward stochastic partial differential equation involving Lions derivatives with respect to probability measures. Our results extend the stochastic maximum principle for McKean-Vlasov controlled stochastic differential equations to the infinite-dimensional SPDE setting.

11.
Nature (Science) 2026-06-17

Fast formation to reinforce lithium-rich cathodes

作者:

Formation in lithium-ion battery manufacturing typically involves low-rate charge–discharge cycles to establish stable electrode–electrolyte interfaces—a time-consuming process1–4. Here, our findings on lithium-rich layered oxide cathodes challenge the necessity of conventional formation, which can even shorten battery lifespan. Fast formation, on the other hand, reduces production cost and enhances capacity and stability. Multiscale synchrotron-based techniques show that residual lithium ions after the initial charge are critical for subsequent structural evolution and cycling performance. Deep lithium de-intercalation causes severe structural degradation and capacity loss due to the inherently fragile lithium-deficient matrix. By contrast, the residual lithium ions from fast formation enhance reversibility through a self-pinning effect, preventing pernicious lattice deformation and reinforcing the ion-storage framework. Adjusting the initial charge current density from 0.2 C to 2 C improves reversible capacity by 20% and extends cycle life by more than 36%. This approach can also be extended to other electrode systems, providing insights for more-efficient battery production. Fast formation in lithium-ion batteries outperforms conventional slow formation, lowering costs and improving battery capacity, stability and cycle life, offering broader application to electrode systems.

12.
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.

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

MUFFLe: Efficient Model Update Compression via Generalized Deduplication for Federated Learning

arXiv:2606.14354v1 Announce Type: new Abstract: Federated learning is well suited to edge environments but is often limited by the uplink cost of transmitting model updates. This Work-in-Progress paper presents MUFFLe, a communication-efficient update compression scheme that integrates generalized deduplication (GD) into the FedAvg pipeline. MUFFLe deduplicates repeated patterns across the update vector, yielding a fixed-rate, variable-count compression scheme. Preliminary experiments on IID MNIST with 20 clients show that MUFFLe reaches the target accuracy of $92.93\%$ with 38~MB cumulative uplink communication, compared with 75~MB for 8-bit quantization, 86~MB for Top-$k$ sparsification, and 310~MB for uncompressed FedAvg. These results demonstrate the feasibility of applying GD to communication-efficient federated learning.

14.
arXiv (CS.CL) 2026-06-15

EmoMind: Decoding Affective Captions from Human Brain fMRI

Decoding visual experience from brain activity has advanced substantially, but current brain-to-text systems largely recover semantic content while discarding affect. Additionally, language models can generate emotional text when prompted with categorical labels, but such labels collapse rich inter-subject variability into coarse discrete bins. We present EmoMind, the first end-to-end pipeline for decoding affective captions directly from fMRI signals. EmoMind first retrieves a semantically grounded neutral scene description from brain-decoded visual features, then rewrites it using a continuous 34-dimensional emotion vector decoded from the same fMRI recording. To control the balance between content preservation and affective expression, we train the rewriter with classifier-free guidance against an identity-preserving null branch, enabling smooth interpolation between semantic fidelity and affective expressivity. We evaluate affective caption generation with a three-axis validation framework spanning subject-specificity, structural geometry, and causal control. We further augment this framework with a synthetic-brain substitution test that probes robustness to the measurement apparatus, and we benchmark each axis against GPT-4 prompted with brain-decoded top-5 emotion labels as a strong discrete baseline. Across two independent emotion fMRI datasets, EmoMind significantly outperforms label-prompted GPT-4 on all three axes, with the largest gains on metrics that require person-specific affective structure rather than population-level emotion aggregation. These results establish continuous brain-decoded affect as a viable control signal for individualized affective caption generation and open new directions for studying individual affective brain organisation.

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

Reward Hacking in Language Model Agents: Revisiting AI Safety Gridworlds

arXiv:2606.15385v1 Announce Type: new Abstract: Reward hacking, where AI systems exploit misspecified objectives to achieve high reward without satisfying intended goals, remains a central challenge in AI safety. Yet most known instances have been discovered post hoc in frontier systems where controlled study is impractical. We adapt the AI Safety Gridworlds framework into a text-based evaluation suite that reformulates classic reinforcement learning safety tasks for language-based agents. Across frontier and mid-scale models, we find that specification gaming emerges zero-shot: models systematically achieve high observed reward while underperforming on hidden safety objectives, and even apparently safe behaviors can reflect misunderstanding rather than principled safety. Reinforcement learning does not correct these failures: direct reward optimization widens the gap between observed and hidden reward, as the model's initial competence causes it to lock into locally rewarding strategies before discovering safer alternatives. This pattern persists across model scales (1.5B–14B) and is not resolved by finer credit assignment, exploration prompts, or entropy regularization. Our results show that reward hacking arises naturally when optimizing proxy objectives with capable language model agents and resists standard mitigations, suggesting that proxy-reward failures in agentic settings may require approaches beyond standard exploration and credit-assignment fixes. To facilitate reproducibility, the code for this work is available at \href{https://github.com/asparius/verl-agent-safety}{our public repository}.

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

Beyond Dark Knowledge: Mixup-Based Distillation for Reliable Predictions

Knowledge Distillation (KD) and mixup have proven effective at inducing smoothness in class boundaries; KD captures inherent class relationships in probability distributions, and mixup enforces them through convex combinations of inputs. Their interaction, however, remains poorly understood, particularly when mixup is applied only during student training. In this setting, the teacher is queried on inputs drawn from a vicinal distribution it never saw during training, a controlled mismatch whose effect on knowledge transfer has not been characterised. We show that this mismatch causes the teacher's supervisory signal to be dominated by distributional confusion rather than inter-class structure. Despite it, the student does not merely imitate the teacher: it independently acquires greater linearity in the vicinal region, a structural property that the teacher lacks, and goes beyond dark-knowledge transfer. KD with mixup consistently improves student accuracy and reduces overconfidence by an order of magnitude relative to the baseline, across CIFAR and ImageNet with varying-capacity teachers. Crucially, calibration propagates from teacher to student independently of accuracy transfer, and temperature scaling governs a measurable accuracy-calibration trade-off that becomes more pronounced under vicinal training. These results reframe mixup distillation not as a degraded version of standard KD, but as a richer transfer channel that simultaneously shapes discriminative performance, uncertainty estimation, and representational geometry.

17.
arXiv (CS.CL) 2026-06-11

NightFeats @ MMU-RAGent NeurIPS 2025: A Context-Optimized Multi-Agent RAG System for the Text-to-Text Track

We present NightFeats, a structured multi-agent retrieval-augmented generation (RAG) system submitted to the MMU-RAGent competition at NeurIPS 2025, where it was awarded Best Dynamic Evaluation in the text-to-text track. Rather than targeting benchmark maximization, this work proposes a principled pipeline that decomposes knowledge synthesis into three coordinated phases: retrieval, curation, and composition, each governed by explicit intermediate representations and handoff contracts. Inspired by Agentic Context Engineering (ACE), the system introduces temporal-semantic reranking, bounded contradiction reconciliation, and citation-preserving composition as core architectural primitives. Competition results show that NightFeats surpasses proprietary baselines including Claude-SonnetV2 and Nova-Pro on LLM-as-a-Judge and Human Likert evaluations, confirming that architectural transparency and verifiable evidence grounding are better aligned with human preferences than systems optimizing narrowly for automatic similarity metrics.

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

Implicit Semantic-Aware Communication Based on Hypergraph Reasoning

arXiv:2606.20162v1 Announce Type: new Abstract: Semantic-aware communication has emerged as a transformative paradigm for next-generation communication systems, shifting the fundamental goal from transmitting bit-level symbols to reliably recovering and understanding the semantic meaning of information. Previous studies have demonstrated that representing the semantic content of source messages as graph-based structures can significantly improve communication efficiency and the accuracy of semantic inference at the receiver. However, existing solutions typically employ graphs that capture only pairwise relationships, thereby neglecting higher-order implicit correlations commonly observed in real-world scenarios, such as group interactions, multi-entity associations, and complex relational contexts. This limitation reduces semantic expressiveness and makes semantic inference susceptible to ambiguity and performance degradation, particularly under noisy or corrupted channel conditions. To address these issues, this paper proposes a novel hypergraph-based implicit semantic reasoning framework, HISR, which leverages hypergraphs to represent complex multi-entity relationships among semantic knowledge entities. In HISR, entities and their associated higher-order relations are mapped into dedicated semantic subspaces tailored to distinct relational contexts. This design not only disentangles diverse semantic interactions to mitigate the over-smoothing effects commonly found in traditional graph embedding methods but also enables robust semantic inference even when partial information loss occurs during transmission. Numerical results show that the proposed HISR achieves up to a 36.6% improvement in implicit semantic interpretation accuracy over the state-of-the-art benchmarks.

19.
arXiv (CS.LG) 2026-06-16

Characterizing Admissible Objective Functions for Hierarchical Clustering

arXiv:2604.23628v2 Announce Type: replace-cross Abstract: Hierarchical clustering is a fundamental task in data analysis, but classical methods have long lacked a principled objective function. Dasgupta [STOC~2016] took an important step toward addressing this gap by proposing a well-motivated objective function for cluster trees. Cohen-Addad et al. [J. ACM 2019] subsequently introduced the notion of admissibility: an objective function is admissible if, whenever the input similarity matrix admits generating trees, its minimizers are precisely those generating trees.They also gave a necessary and sufficient condition for admissibility within a family of objective functions based on aggregate intercluster similarity. We refer to this family as sum-type objective functions. However, apart from Dasgupta's original objective function, no explicit admissible objective functions in this family were provided. In this paper, we study admissible objective functions for hierarchical clustering in two directions. For sum-type objective functions, we give a complete characterization when the scaling function is a symmetric polynomial of degree at most two, and we derive sufficient conditions for degree-three polynomials. We also show that the recursive sparsest cut algorithm achieves an O$(\phi)$-approximation ratio for the admissible objective functions covered by our characterization, where $\phi$ is the approximation factor of the sparsest cut subroutine. We then introduce max-type objective functions, where cluster interaction is measured by maximum, rather than aggregate, intercluster similarity. For this class, we characterize which objective functions are admissible for arbitrary symmetric scaling functions and give a complete characterization when the scaling function is a symmetric polynomial of degree at most two.

20.
arXiv (CS.AI) 2026-06-19

Automated Standardization of Legacy Biomedical Metadata Using an Ontology-Constrained LLM Agent

arXiv:2604.08552v2 Announce Type: replace-cross Abstract: Scientific metadata are often incomplete and noncompliant with community standards, limiting dataset findability, interoperability, and reuse. Even when standard metadata reporting guidelines exist, they typically lack machine-actionable representations. Producing FAIR datasets requires encoding metadata standards as machine-actionable templates with rich field specifications and precise value constraints. Recent work has shown that LLMs guided by field names and ontology constraints can improve metadata standardization, but these approaches treat constraints as static text prompts, relying on the model's training knowledge alone. We present an LLM-based metadata standardization system that queries standard reporting guidelines and authoritative biomedical terminology services in real time to retrieve canonically correct standards on demand. We evaluate this approach on 839 legacy metadata records from the Human BioMolecular Atlas Program (HuBMAP) using an expert-curated gold standard for exact-match assessment. Our evaluation shows that augmenting the LLM with real-time tool access consistently improves prediction accuracy over the LLM alone across both ontology-constrained and non-ontology-constrained fields, demonstrating a practical approach to automated standardization of biomedical metadata.

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

DeepJEB++: Foundation Model-Driven Large-Scale 3D Engineering Dataset via 2D Latent Space Augmentation

arXiv:2606.12994v1 Announce Type: new Abstract: Data-driven engineering design is constrained by the lack of large-scale 3D datasets that pair geometry with physics-based performance labels. In particular, existing 3D data augmentation techniques have limitations in preserving subtle and diverse geometric variations, and it remains difficult to automate the subsequent simulation-labeling process, where boundary conditions vary depending on the generated geometry. We present DeepJEB++, a foundation-model-driven data-augmentation framework that expands a small seed set of jet engine brackets into a large, simulation-labeled 3D dataset under constrained resources. Our key idea is to augment in the data-rich 2D latent space, then transfer to 3D. In Stage 1, we fine-tune a pretrained 2D latent diffusion model on multi-view renders and synthesize novel views by latent interpolation, retaining manufacturable designs through a vision-language-model (VLM) quality filter. In Stage 2, the validated images are lifted to 3D meshes by a domain-adapted generative foundation model. In Stage 3, an automated pipeline recognizes the load and bolt interfaces on each mesh and assigns finite-element labels – mass, stress, and displacement – without manual intervention. We assess augmentation quality along three intrinsic axes: manufacturability, label fidelity against the SimJEB ground truth, and distributional consistency. Starting from fewer than 400 seed designs, DeepJEB++ yields 15,360 simulation-labeled 3D brackets – a 40x expansion – using a single GPU per stage. The dataset will be made publicly available to support reproducible engineering-AI research.

22.
arXiv (CS.AI) 2026-06-15

FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction

arXiv:2602.22822v3 Announce Type: replace Abstract: Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deploy in practice. While novel architectures constantly claim state-of-the-art performance, inconsistent metadata conditioning and entangled preprocessing pipelines hinder fair architectural comparisons. Besides, existing evaluations are often restricted to curated datasets, failing to capture the heterogeneity and cross-domain shifts of real-world metabolomics. Furthermore, current benchmarks lack difficulty-aware diagnostics and leave blind to how models behave under specific compute or data constraints. To address this, we present FlexMS, a modular public-data benchmark framework that standardizes MS/MS prediction across public resources while keeping molecular encoders, metadata conditioning, predictor heads, and downstream retrieval under one protocol. FlexMS establishes a fair evaluation playground which significantly lowers the barrier for integrating new predictive tools. Rather than solely optimizing for average scores, FlexMS augments aggregate accuracy with difficulty-aware diagnostics, providing actionable guidance on model selection across different compute constraints, data scales, and downstream retrieval objectives. Ultimately, FlexMS provides the community with a reproducible standard to identify which algorithmic conclusions are stable and which operating points are most viable in practice.

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

RATS! Patches Talk Through Registers: Emergent Parts in Register Attention Transformers

When humans see a bird, they recognize far more than just "bird" – they see a head, wings, and talons, a structured assembly of reusable parts that can be identified across every bird they have ever seen. We ask whether a self-supervised visual model can discover the same compositional structure on its own. To this end, we propose RATS (Register Attention Transformers), which decomposes the classification token into N learnable register tokens that route patch information through an L->N->N->L bottleneck via a three-step compress-communicate-broadcast attention. The N registers are partitioned across the H attention heads, so that registers assigned to different heads do not interact with each other. Without auxiliary losses or part annotations, each register spontaneously specializes into a proto-semantic region whose emerging structure resembles object parts. RATS surpasses all baselines by +12 mIoU on average across five segmentation benchmarks, with consistent gains on ADE20K (+1.11 mIoU) and COCO (+0.2 AP^m). Its register dictionary further exhibits part-level consistency and semantic proximity across related categories. Our results suggest that RATS may provide a useful architectural prior for structured and interpretable visual representation learning.

24.
arXiv (CS.AI) 2026-06-12

ToolSense: A Diagnostic Framework for Auditing Parametric Tool Knowledge in LLMs

arXiv:2606.12451v1 Announce Type: new Abstract: Large language models deployed as agents over large tool catalogs face a critical tool-retrieval bottleneck. As embedding-based retrieval approaches rely on compact encoders that may under-capture specialized tool semantics, parametric tool retrieval addresses this by encoding each tool as a virtual token appended to the LLM vocabulary, fine-tuned in two stages (memorization then retrieval SFT) to use the LLM as a retriever, achieving strong performance on standard ToolBench retrieval benchmarks. Yet these benchmarks use verbose, fully-specified queries, and their evaluation applies constrained decoding that restricts outputs to valid token paths, neither reveals whether the model actually understands its tools. We introduce ToolSense, an open-source LLM-powered diagnostic framework that takes any tool catalog as input and automatically generates three benchmarks: a Realistic Retrieval Benchmark (RRB) with queries at three ambiguity tiers, an MCQ probing benchmark, and a QA probing benchmark. Applying ToolSense to ToolBench (~47k tools) and evaluating five parametric model training configurations reveals a knowledge-retrieval dissociation: on RRB queries, several configurations collapse by ~50-64 percentage points compared to fully-specified ToolBench benchmarks, falling below the embedding-model baseline. Additionally, despite strong retrieval performance, some models score near-random on factual probes, suggesting a knowledge-retrieval dissociation. We open-source the ToolSense framework and the ToolBench diagnostic benchmarks at https://github.com/SAP/toolsense.

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

RepSelect: Robust LLM Unlearning via Representation Selectivity

Making large language models (LLMs) deeply forget specific knowledge and values without sacrificing general capabilities remains a central challenge in unlearning. However, current methods are easily reversed by fine-tuning or few-shot prompting, suggesting their forgetting is only shallow. We identify the root cause. Existing methods target representations shared with both the retain set and the subspace recovered by a fine-tuning attacker, making unlearning both disruptive to general capabilities and easy to reverse. We propose RepSelect (Representation Selectivity), isolates forget-set-specific representations by collapsing top principal components of weight gradients before each update, leaving general capabilities intact while limiting what fine-tuning can recover. We evaluate across two forget categories, biohazardous knowledge and abusive tendencies, and four model families spanning dense and Mixture-of-Experts architectures (Llama 3, Qwen 3.5, Gemma 4 E4B, DeepSeek V2 Lite). Compared to five popular baselines (GradDiff, NPO, SimNPO, RMU, UNDIAL), RepSelect achieves a 4-50x larger reduction in post-relearning answer accuracy than the strongest baseline, and is near-perfectly robust to few-shot prompting attacks. Targeting selective representations is thus an important step towards deep and robust LLM forgetting.