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01.
arXiv (CS.CV) 2026-06-19

Stitching and dimensionality effects on large artificially generated volume datasets

Generating large images via deep learning requires patching input data to accommodate hardware memory limitations, then assembling output patches, a process that can introduce stitching artifacts when neighboring patches do not align at borders. While these artifacts are known to affect segmentation tasks, their impact on generative models for style-transfer remains poorly understood. We investigated three stitching approaches and two patch dimensionalities (2D vs 3D) using cycleGAN models trained on cryo-electron microscopy datasets. We evaluated both perceptual quality and performance on downstream mitochondria segmentation. Our key findings reveal that: (1) FID scores fail to detect subtle stitching artifacts that significantly impact downstream segmentation performance, (2) 3D models with artifact-free stitching marginally outperform 2D models on downstream tasks, though the improvement barely justifies the computational cost, and (3) 2D models train more stably due to larger batch sizes. Additionally, we demonstrate that ensembling predictions from three orthogonal directions can improve low-quality volumes but provides no benefit for high-quality outputs. These results demonstrate that maximizing generative model performance on large scientific datasets requires careful consideration and mitigation of stitching artifacts, and that perceptual metrics alone are insufficient for evaluating domain adaptation quality in biomedical imaging.

02.
arXiv (quant-ph) 2026-06-24

Nonlinear refractive index of warm rubidium vapor

arXiv:2606.24676v1 Announce Type: cross Abstract: The potential to precisely control both the linear and nonlinear index of refraction through optical manipulation of the atomic states has recently pushed warm alkali vapors to the forefront of research in the field of quantum sensors, quantum memories, and quantum fluids of light. Rubidium (Rb) vapor in centimeter-scale glass cells or millimeter-scale MEMS cells has proven to be a very promising platform for these applications, yet only a handful of research works have been dedicated to the investigation of the (non)linear refractive index of Rb vapor. We present results of theoretical calculations of the (non)linear refractive index of warm Rb vapor, based on the optical Bloch equations for 6-level Rb atoms interacting with a probe laser. They are compared to the experimental results obtained using an interferometric technique, showing excellent quantitative agreement. A Kerr nonlinear refractive index $n_2$ of up to $10^{-4}$ cm$^2$/W is obtained. Python scripts for all theoretical calculations presented in this work are provided, including the refractive index calculation, that can readily be used in practical implementations for simulating the (non)linear refractive index of Rb vapor including the effects of Doppler broadening, transit time broadening, pressure broadening, saturation, optical pumping, and spin-exchange collisions.

03.
arXiv (quant-ph) 2026-06-24

Crystalline Spectral Form Factors

arXiv:2512.11054v3 Announce Type: replace Abstract: We investigate crystalline-like behavior of the spectral form factor in unitary quantum systems with extremely strong eigenvalue repulsion. Using a low-temperature Coulomb gas as a model of repulsive eigenvalues, we derive the Debye-Waller factor suppressing periodic oscillations of the spectral form factor and estimate the order of its singularities at multiples of the Heisenberg time. We also reproduce this crystalline-like behavior using perturbed permutation circuits and random matrix ensembles associated with Lax matrices. Our results lay a foundation for future studies of quantum systems that exhibit intermediate level statistics between standard random matrix ensembles and permutation circuits.

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

TAHOE: Text-to-SQL with Automated Hint Optimization from Experience

arXiv:2606.12387v1 Announce Type: cross Abstract: Large Language Models (LLMs) have democratized database access through Text-to-SQL, but moving from prototypes to production remains difficult. Real deployments must handle strict SQL dialects, massive schemas, and evolving user preferences, while supervised fine-tuning is costly and rigid and agentic test-time scaling is expensive. We present Tahoe, a system that treats prompt optimization as a dynamic data management problem. Tahoe uses an error-driven hint learning pipeline across Development and Deployment to consolidate debugging traces into a structured Hint Bank. Compiler feedback is distilled into reusable Syntax Hints for dialect-specific rules, while execution and user feedback are converted into Semantic Hints for schema- and user-specific logic. Tahoe further introduces a Strategy Layer that models conflicting user intents as competing strategies under shared natural-language triggers, with recency signals and post-learning attribution statistics that summarize empirical success, harm, inertness, and support. At inference time, Tahoe retrieves relevant hints and guides the LLM through Logic Planning followed by SQL Synthesis. We implement and evaluate the development-phase workflow, leaving deployment-time human-feedback updates for future work. On Spider 2.0-Snow, Tahoe substantially improves Text-to-SQL without updating model parameters. On 113 supervised Spider 2.0-Snow-0212 examples using GPT-5.5, Tahoe raises pass rate from 61.95 percent to 79.42 percent and pass-at-4 from 72.57 percent to 87.61 percent, achieves 100 percent Snowflake syntax pass rate, and reduces average compiler-feedback critic rounds from 2.79 to 0.12 per sampled candidate. The same Hint Bank also transfers to weaker backbones, including a 19.7 percentage-point pass-rate gain on Doubao-2.0-lite.

05.
arXiv (CS.CL) 2026-06-25

RAS: Measuring LLM Safety Through Refusal Alignment

Safety evaluation of large language models (LLMs) is commonly performed by querying models with unsafe or jailbreak prompts and judging whether their outputs violate a safety policy. Although useful, output-level evaluation is expensive, sensitive to judge choice, and easily tied to fixed question banks. We propose **SafeVec**, a white-box evaluation procedure that measures safety from internal representations rather than generated answers. **SafeVec** first extracts layer-wise refusal directions from a safety-aligned reference model, then selects stable layer windows where safe and unsafe behaviors are separable, and finally scores a target model by measuring whether its hidden states align with these refusal directions under unsafe and jailbreak prompts. The resulting metric, **RAS** (**R**efusal **A**lignment **S**core), maps representation-level refusal alignment to a calibrated 0-100 safety score. Across `Llama`, `Gemma`, and `Qwen` model families, RAS separates aligned models from uncensored and abliterated variants, tracks output-level attack success rate, and is substantially faster than judge-based evaluation. These results suggest that refusal alignment provides a compact and efficient signal for white-box LLM safety evaluation.

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

Interaction and non-Hermiticity controlled transmission in extended Su-Schrieffer-Heeger models

arXiv:2606.15245v1 Announce Type: cross Abstract: We study the transport characteristics of an extended version of the Su-Schrieffer-Heeger (SSH) model with next-nearest-neighbor (NNN) interactions and non-Hermitian onsite energies. We observed that transport in such a system is significantly modified by the NNN interaction and the non-Hermitian terms. The transmission coefficient exhibits oscillatory behavior as the strength of the NNN interaction varies in a fixed-length chain. Moreover, the transmission coefficient also shows oscillation with system size for a fixed strength of the NNN interaction. We find that novel oscillatory behavior of the transmission coefficient, arising form the NNN interaction, is a unique feature of such a model and has not been reported previously. The presence of the non-Hermitian terms also enhances/reduces the transmission coefficient depending on the values of the other system parameters like intra-, inter- and NNN hopping. It appears from our study that both the NNN interaction and the non-Hermiticity introduce significant changes in the transport properties of the extended SSH chain, which are not observed in the standard Hermitian nearest-neighbour variant of the SSH model.

07.
arXiv (CS.AI) 2026-06-11

An XAI View on Explainable ASP: Methods, Systems, and Perspectives

arXiv:2601.14764v2 Announce Type: replace Abstract: Answer Set Programming (ASP) is a popular declarative reasoning and problem solving approach in symbolic AI. Its rule-based formalism makes it inherently attractive for explainable and interpretive reasoning, which is gaining importance with the surge of Explainable AI (XAI). A number of explanation approaches and tools for ASP have been developed, which often tackle specific explanatory settings and may not cover all scenarios that ASP users encounter. In this survey, we provide, guided by an XAI perspective, an overview of types of ASP explanations in connection with user questions for explanation, and describe their coverage by current theory and tools. Furthermore, we pinpoint gaps in existing ASP explanations approaches and identify research directions for future work.

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

Detecting Hallucinations for Large Language Model-based Knowledge Graph Reasoning

Knowledge graph (KG) reasoning infers new knowledge from existing facts and is widely applied in question answering, recommendation, and decision support. With the rapid development of large language models (LLMs), LLM-based KG reasoning frameworks have become increasingly popular by leveraging retrieved KG information. However, hallucinations in LLMs remain a critical issue. Even when relevant KG knowledge is incorporated, models may still generate incorrect outputs, leading to misinformation and unreliable decisions. Existing hallucination detection methods either focus on LLM internal states or verify consistency with retrieved contexts, but both overlook the structural information in KGs, resulting in suboptimal performance. To address this gap, we propose LUCID, the first halLUcination deteCtIon method for LLM-based knowleDge graph reasoning frameworks. LUCID jointly leverages LLM attention scores, KG semantics, and structural information. Specifically, it extracts node and edge features from attention scores and semantic similarities, and integrates them with KG structure using a graph neural network. We also construct manually annotated benchmark datasets for evaluation. Experiments on nine datasets show that LUCID achieves state of the art performance compared to 15 baselines.

09.
arXiv (CS.LG) 2026-06-16

Conflict-Aware Federated Fine-Tuning of Large Language Models with Mixture-of-Experts

arXiv:2606.15625v1 Announce Type: new Abstract: The continuous scaling of large language models (LLMs) incurs prohibitive computational costs, making Mixture-of-Experts (MoE) a scalable alternative for efficient fine-tuning via sparse activation. While federated learning (FL) emerges as the paradigm for privacy-preserving collaborative optimization, integrating MoE into FL under data heterogeneity may trigger conflicting expert optimizations. Client-specific data distributions force same-indexed experts to optimize under inconsistent or even conflicting feature-label correlations. This mismatch induces destructive interference during aggregation, thus destabilizing the optimization trajectory and degrading model performance. To address this issue, we propose FC-MoE, a federated conflict-aware framework for MoE fine-tuning. It employs an importance aware weighting scheme to prioritize reliable local updates and utilizes gradient consensus projection to suppress conflicting updates, ensuring a stable global optimization path. Moreover, a local knowledge retention mechanism further preserves specialized client expertise by re-anchoring domain-specific residuals. Extensive experiments demonstrate that FC-MoE accelerates convergence and enhances both global and local model performance in non-IID federated environments.

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

TextResNet: Decoupling and Routing Optimization Signals in Compound AI Systems via Deep Residual Tuning

arXiv:2602.08306v2 Announce Type: replace Abstract: Textual Gradient-style optimizers (TextGrad) enable gradient-like feedback propagation through compound AI systems. However, they do not work well for deep chains. The root cause of this limitation stems from the Semantic Entanglement problem in these extended workflows. In standard textual backpropagation, feedback signals mix local critiques with upstream contexts, leading to Attribution Ambiguity. To address this challenge, we propose TextResNet, a framework that reformulates the optimization process to achieve precise signal routing via four key innovations. Firstly, in the forward pass, it enforces Additive Semantic Deltas to preserve an Identity Highway for gradient flow. Secondly, in the backward pass, it introduces Semantic Gradient Decomposition via a Semantic Projector to disentangle feedback into causally independent subspaces. Thirdly, it implements Causal Routing, which routes projected signals to their specific components. Finally, it performs Density-Aware Optimization Scheduling to leverage the disentangled signals to dynamically allocate resources to key system bottlenecks. Our results show that TextResNet not only achieves superior performance compared to TextGrad, but also exhibits remarkable stability for agentic tasks in compound AI systems where baselines collapse. Code is available at https://github.com/JeanDiable/TextResNet.

11.
arXiv (CS.AI) 2026-06-18

Graph Grounded Cross Attention Transformer Neural Network for Structurally Constrained Full Event Sequence Generation in Predictive Process Monitoring

arXiv:2606.18726v1 Announce Type: cross Abstract: Structurally constrained event sequence generation remains challenging because generated paths must preserve transition feasibility, temporal order, termination, and attribute consistency. In predictive process monitoring (PPM), this challenge appears as full event sequence generation, whereas existing work mainly addresses component tasks such as next activity, remaining time, outcome, and attribute prediction. This paper proposes the Graph Grounded Cross Attention Transformer Neural Network (GGATN) for this unified PPM task. GGATN uses a global process graph as structured activity memory, contextualizes sequence positions through Transformer self attention, and injects process topology through graph grounded cross attention. Unlike autoregressive decoding, GGATN generates activities, timestamps, length, and event level and sequence level attributes in a single pass, followed by Viterbi style graph constrained decoding for feasible paths and explicit termination. Experiments on six benchmark event logs show more reliable generation quality than local instruction prompted LLM baselines. GGATN achieves strong performance on sequence similarity, Damerau Levenshtein similarity, bigram based control flow similarity, and duration distribution, while maintaining zero hallucinated activities and zero sequence level attribute inconsistency. Ablation analyses confirm the global graph encoder as a stable structural prior. Interpretability analyses show how graph structure, sequence context, feedback refinement, and constrained decoding shape generation.

12.
arXiv (quant-ph) 2026-06-25

Two-dimensional Hyperbolic RNN Neural Quantum State

作者:

arXiv:2606.25600v1 Announce Type: new Abstract: In the first part of this work, we construct the first type of two-dimensional (2D) hyperbolic neural quantum state (NQS) in the form of the Lorentz 2DRNN (Recurrent Neural Network) and benchmark its performance against the Euclidean 2DRNN in the paradigmatic $N\times N$ 2D Transverse Field Ising Model (2DTFIM) setting with different lattice sizes up to $N=12$ and at different transverse magnetic field strengths. We find that hyperbolic Lorentz 2DRNN NQS definitively outperform Euclidean 2DRNN NQS when the system is at the phase transition point when the physics can be described by a conformal field theory (CFT), which is known to be dual to an Anti-de-Sitter (AdS) space whose spatial geometry is hyperbolic. In the second part of this work, we benchmark the performances of the recently introduced one-dimensional (1D) hyperbolic NQS including Poincaré RNN/GRU and Lorentz RNN/GRU against their Euclidean NQS versions in $N\times N$ 2DTFIM, which has to be converted to a one-dimensional setting to allow for the use of 1D NQS. The findings in this case extend our previous results that 1D hyperbolic NQS definitively outperform 1D Euclidean NQS, thanks to the combined effects of the hierarchical structure comprising the first and $N^{th}$ neighbor interactions present in the 1D system arising from the 2D lattice and the CFT physics at the critical point. While more studies with larger system sizes are required, our work serves as a proof-of-concept for the utility, effectiveness as well as the superior performances of one- and two-dimensional hyperbolic NQS ansatzes compared to the existing Euclidean NQS in many-body quantum physics systems, especially when these systems exhibit structural hierarchy or when they are at criticality, or a combination of both.

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

Human-in-the-Loop Atlas-Based 3D Asset Segmentation for Interactive Content Workflows

Segmenting 3D assets into meaningful regions remains challenging, especially when segmentation criteria are application-dependent and require user control. We present a human-in-the-loop pipeline for generating a segmented 2D parameterized atlas from a 3D model for interactive media, game, and XR content workflows. Our method first selects a compact set of rendered views using a greedy set cover strategy over sampled surface points, and then supports interactive segmentation of these views with SAM~2 and Label Studio. The resulting masks are back-projected onto the model's UV parameterization to produce a unified segmented atlas that supports downstream production tasks such as segment-wise material assignment, style transfer, and semantic labeling. We assess the pipeline through a demonstration-based technical evaluation on eight cultural heritage objects. The results show that the approach can generate usable segmented atlases across diverse geometries while revealing recurring sources of manual correction, particularly fine structures, cavities, and weak appearance boundaries.

15.
arXiv (CS.CL) 2026-06-25

Graph-Based Phonetic Error Correction of Noisy ASR

Automatic speech recognition (ASR) systems, despite low overall word error rates, produce residual lexical errors that disproportionately affect semantically critical tokens such as named entities, negations, and sentiment-bearing words. These errors are often structured, arising from phonetic similarity rather than random noise, making naive token-level correction insufficient. We propose a structured ASR correction framework, that we call G-SPIN, that combines phonetic graph modeling with contextual language understanding. A graph neural network (GNN) first constructs acoustically plausible candidate neighborhoods for flagged tokens, explicitly restricting the correction search space to phonetic alternatives. A masked language model (MLM) then provides local contextual scoring, and an instruction-tuned large language model (LLM) performs final context-aware re-ranking over this compact candidate set. By decoupling structured phonetic reasoning from contextual semantic selection, our method avoids unconstrained generation while improving correction accuracy. The framework is lightweight, modular, and operates entirely at inference time.

16.
arXiv (CS.CL) 2026-06-25

How Reliable Is Your Jailbreak Judge? Calibration and Adversarial Robustness of Automated ASR Scoring

作者:

Almost every paper on LLM jailbreaks and prompt injection reports an attack-success rate (ASR), and that number is assigned not by people but by an automated judge: either a safety classifier trained for the task, or a general chat model prompted to grade. The judge is rarely checked. We check it. Using 596 human-labeled completions from the HarmBench classifier validation set, we compare the two judge families against human majority votes and then attack them. The two families fail in opposite ways. The dedicated classifier over-flags (precision 0.835, recall 0.974); three different LLM-as-judges keep high precision (0.81 to 0.94) but show erratic recall (0.06 to 0.65), so the same responses produce very different ASR depending on which judge scores them. The two families also differ sharply in robustness. Wrappers that leave the harmful text untouched and only add benign framing flip every LLM-judge between 57% and 100% of the time, and a single prepended refusal sentence accounts for much of this (39% to 88%). The dedicated classifier resists these surface attacks (at most 6.7%), but a white-box GCG attack on its open weights flips 70% of confident true positives (21 of 30; 95% CI 54 to 86%) even at a small optimization budget. A two-annotator audit confirms the attacks leave the harm intact: every one of 80 sampled flips still contained the harmful content. Because a large and growing share of reported ASR comes from LLM-judges, many such numbers are unreliable both on average and under deliberate pressure. We recommend that papers report judge precision and recall on a human-labeled slice, report ASR corrected for judge precision, and include an adversarial check of the judge. Our code is released.

17.
arXiv (CS.LG) 2026-06-16

Petrov-Galerkin Variational Physics-Informed Neural Network Framework for Two-Dimensional Singularly Perturbed Problems

arXiv:2606.16510v1 Announce Type: cross Abstract: This study proposes a Petrov-Galerkin based Variational Physics-Informed Neural Network (VPINN) for efficiently solving two-dimensional singularly perturbed problems (SPPs) with one and two small perturbation parameters. The approach employs neural networks to construct the trial solution space, while tensor-product hat functions are adopted as test functions to enforce the variational form. To accurately resolve of sharp boundary layers, the variational form is implemented using a Petrov-Galerkin formulation. Dirichlet boundary conditions are imposed directly, while the source terms are computed using automatic differentiation. Computational experiments on standard two-dimensional problems demonstrate that the proposed method achieves high accuracy in both the maximum and L_2 norms. These results confirm the efficiency and robustness of the Petrov-Galerkin VPINN approach in accurately capturing the multiscale features of two-dimensional SPPs.

18.
arXiv (CS.AI) 2026-06-24

A Fair Evaluation of Graph Foundation Models for Node Property Prediction

arXiv:2606.24509v1 Announce Type: cross Abstract: Due to the wide use of graph-structured data in different fields of industry and science, the development of Graph Foundation Models (GFMs) has recently attracted a lot of attention. While many different types of models are called GFMs, particular interest has been paid to GFMs designed for node property prediction tasks, which is one of the most popular settings in Graph ML with lots of real-world applications from fraud detection in financial and social networks to recommendation systems for e-commerce and user-generated content platforms. While a number of GFMs for this task have been recently proposed, the field has not converged to a unified evaluation setting, and different works evaluate their models in widely different ways, preventing reliable comparison of GFMs with each other and with other types of models. In this work, we conduct a fair and rigorous reevaluation of 9 recent GFMs for node property prediction, comparing them to strong Graph Neural Network (GNN) baselines. We find that, among these GFMs, only the most recent ones based on the Prior-data Fitted Networks paradigm outperform well-tuned GNNs in predictive performance, although at a higher inference cost.

19.
arXiv (CS.CL) 2026-06-11

Vector Quantized Latent Concepts: A Scalable Alternative to Clustering-Based Concept Discovery

Large language models (LLMs) encode rich semantic information in their hidden states, yet it remains difficult to understand what information these internal representations capture. Latent concepts extracted from hidden states offer a promising direction for interpreting LLMs, but existing clustering-based methods face a trade-off: hierarchical clustering produces coherent concepts but is limited to small datasets due to its quadratic memory cost, while K-Means scales efficiently but may yield less semantically coherent concepts. We propose Vector Quantized Latent Concept (VQLC), a discrete concept learning framework that learns a codebook of latent concepts on frozen hidden states. Across 12 dataset-model settings, VQLC stays close to K-Means in computational cost, scales better than hierarchical clustering, and remains competitive in faithfulness, with the clearest gains on decoder-only models. LLMs-based evaluation, qualitative analysis, and a Sparse Autoencoder (SAE) comparison demonstrate that the learned concepts are interpretable and task-relevant.

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

VLGA: Vision-Language-Geometry-Action Models for Autonomous Driving

Vision-language-action (VLA) models can describe scenes and reason about them in language, yet still struggle to ground their actions in the dense 3D world around them. Existing approaches either inject features from a frozen 3D foundation model without an objective that ensures the policy uses them, or constrain geometry with sparse box and map losses that provide no dense spatial signal. We introduce VLGA, the first vision-language-action model supervised to reconstruct the dense 3D world it drives through. VLGA introduces geometry as a fourth modality alongside vision, language, and action through a dedicated expert supervised by a per-pixel pointmap regression loss against LiDAR. Extensive experiments conducted on challenging nuScenes and Bench2Drive datasets for open-loop and closed-loop evaluations, respectively, show the superiority of VLGA over counterpart VLA methods. In particular, on open-loop nuScenes, VLGA sets a new state of the art among VLA methods without ego status, with the lowest L2 (0.50\,m average) and 3-second collision rate (0.18\%). On closed-loop Bench2Drive, VLGA attains the state-of-the-art driving score of 79.08, +0.71 over the strongest prior VLA, at comparable efficiency and comfort.

21.
arXiv (quant-ph) 2026-06-11

On-Chip Quantum Randomness Amplification

arXiv:2606.12173v1 Announce Type: new Abstract: Randomness amplification, the task of extracting uniform private bits from biased seeds that may be partly known by a malicious third party, is of central importance in cryptography. The highest security in this task is provided by a class of quantum protocols known as device-independent, which however are challenging to integrate into scalable devices. Semi-device-independent (SDI) protocols are a promising alternative that guarantees security under few natural assumptions, such as bounds on the amount of energy used by the devices. Here, we provide the first demonstration of SDI randomness amplification on an integrated silicon photonic chip, achieving a throughput rate of 20 Mbps suitable for practical applications. This rate is achieved through a novel technique for SDI entropy certification, which delivers strictly tighter von Neumann entropy bounds compared to existing methods and remains valid even if the preparation and measurement devices share quantum correlations. Overall, the methods developed in this work enable the integration of SDI technology into portable telecom devices, opening up a new generation of quantum cryptographic hardware.

22.
arXiv (CS.LG) 2026-06-11

Enhancing Spectral Embedding through Robust and Flexible Knowledge Transfer in Electronic Health Records

arXiv:2606.11570v1 Announce Type: cross Abstract: We propose a spectral-based, unsupervised representation learning framework to derive low-dimensional embeddings for clinical concepts and patients in rare disease cohorts from electronic health records, where data are high-dimensional but sample sizes are limited. To overcome this challenge, we incorporate a knowledge matrix extracted from a broader population that shares a partially overlapping subspace with the rare-disease cohort. Our method departs from existing approaches by relaxing restrictive one-to-one signal-alignment assumptions between the latent data matrix and knowledge matrix, allowing more flexible and realistic forms of structured sharing. We introduce a novel two-step spectral embedding procedure: first, we identify and remove irrelevant components from the knowledge matrix; then, we apply a projection-based method to separately recover shared and heterogeneous components. Simulations and an analysis of a real-world multiple sclerosis cohort show that the proposed method outperforms competing approaches, particularly in challenging scenarios where shared signals are weak and only partially aligned, as is common in rare-disease data.

23.
bioRxiv (Bioinfo) 2026-06-11

GeroQubit: a lightweight, honesty-first de-novo design platform for geroscience-native small molecules with calibrated uncertainty

作者:

Computational molecule generation has outpaced its own credibility. We present GeroQubit, a GPU-free de-novo design platform that organizes candidates along a target x tissue x hallmark model and reports every signal alongside its measured baseline. We treat our tissue aging-signature readout as a mechanistic structural prior that we explicitly disclose is not validated against lifespan, and we surface efficacy only through a structure-to-lifespan k-NN whose weak but real signal (leave-one-out rho ~ 0.145) is wrapped in empirically-calibrated conformal intervals (90% target, 90.3% measured coverage). On a held-out retrospective recovery of ~1,940 ChEMBL binders against decoys, the score reaches ROC-AUC 0.945 with ~20x enrichment at 1% (BEDROC 0.91) and survives a scaffold-disjoint split - yet we report that it collapses to near-random (AUC 0.62) on genuinely novel chemotypes. Molecules are assembled reaction-first, so every candidate carries a verified synthetic route and atom-level synthon provenance; ADMET is handled as a multi-objective Pareto problem. We frame the disclosed weak signals and the hard-case failures not as flaws but as the honest, decision-useful output the field's own critics demand.

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

Agentic Retrieval and Reinforcement Learned Equation Chains: A Controlled Generation Framework for Complex and Novel Physics Word Problems

Generating high-quality Physics Word Problems (PWPs) that are novel, complex, and solvable remains a challenging and underexplored problem in educational content generation. Existing approaches, many adapted from Math Word Problem (MWP) generation, often produce ambiguous, unsolvable, or structurally simple questions with limited linguistic diversity. We introduce ARVRE (Agentic Retrieval Value Reinforced Equation-chain), a two-stage framework for generating diverse and mathematically valid PWPs. In the first stage, a form of offline temporal-difference learning is used to construct valid chains of physics equations, while an agentic retrieval-augmented generation (RAG) framework dynamically selects topic-specific concepts and vocabulary. This design enables explicit control over problem structure and difficulty. In the second stage, a Large Language Model (LLM) converts the equation chain and retrieved concepts into a natural-language physics question. By grounding generation in valid equation chains, our method preserves mathematical correctness while promoting linguistic diversity and contextual richness. Human and automated evaluations demonstrate that ARVRE generates PWPs that are more complex, novel, and solvable than those produced by existing approaches. These results highlight the potential of combining reinforcement learning, retrieval, and LLMs for reliable generation of educational physics content.

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

Constraint Tax in Open-Weight LLMs: An Empirical Study of Tool Calling Suppression Under Structured Output Constraints

Tool Calling and Structured Output are two core capabilities of modern Agent systems, yet their interaction under joint deployment conditions remains insufficiently understood. This paper reports a reproducible phenomenon observed in a production Agent system: when Tool Calling and JSON Schema constraints are simultaneously enabled, multiple open-weight models cease invoking tools despite maintaining high schema compliance. We refer to this behavior as Tool Suppression. Through controlled experiments across multiple model families and deployment settings, we consistently reproduce Tool Suppression under joint constraints, while tool execution and schema compliance remain functional when evaluated independently. Further analysis reveals that JSON Schema constraints are compiled into grammar-based token masks, causing tool-call tokens to become unreachable during decoding. This provides an implementation-level explanation for the observed behavior. To interpret the phenomenon, we formulate the Constraint Priority Inversion (CPI) hypothesis, which suggests that schema satisfaction may dominate action-selection behavior under multiple simultaneous constraints. We present CPI as a behavioral hypothesis consistent with the observed evidence rather than a verified internal mechanism. To mitigate the problem, we propose Transparent Two-Pass Execution, an inference-time strategy that decouples tool execution from schema-constrained response generation. Experimental results show that this approach restores tool invocation while preserving structured output guarantees without requiring model retraining. These findings suggest that evaluating tool use and structured output separately may overlook important reliability issues in production Agent systems. Code, data, and docs will be released at https://github.com/Fzsama/Constrain-Tax-26-06.git.