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01.
arXiv (CS.AI) 2026-06-24

Large-Language-Model Discovery of Quantum LDPC Codes through Structured Concept Evolution

作者:
Zidu Liu↗Florian Marquardt↗

arXiv:2606.24808v1 Announce Type: cross Abstract: Quantum computers could outperform classical machines on important problems, but only if the errors that pervade quantum hardware can be corrected at scale. Quantum low-density parity-check (qLDPC) codes offer a promising route to this goal by combining sparse parity checks with finite encoding rate and growing distance, but their construction remains a challenging discrete design problem. Here we introduce structured concept evolution (SCE), a search framework that pairs a large language model with a structured algebraic mutation grammar to discover lifted-product code families, a class of CSS qLDPC codes. Instead of asking the LLM to design codes from first principles, SCE evolves structured concepts consisting of algebraic specifications paired with executable programs that realize them, using hierarchical mutations that modify the group algebra, protograph geometry, or base space. Running SCE, we discover a diverse set of competitive code families, ranging from abelian constructions to families over non-abelian groups beyond those underlying standard designs such as bivariate-bicycle codes, and characterize them under code-capacity depolarizing noise with BP+OSD decoding. These results are obtained with lightweight models (GPT-5.4-mini and GPT-5.4-nano).

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02.
arXiv (CS.AI) 2026-06-24

Ensemble Distributionally Robust Bayesian Optimisation with Continuous Context

作者:
Tigran Ramazyan↗Denis Derkach↗

arXiv:2605.07565v2 Announce Type: replace-cross Abstract: We study Bayesian Optimisation (BO) in settings where the objective function is influenced by uncontrollable environmental contexts governed by an unknown probability distribution. In practice, the contextual distribution must be estimated from empirical data, a process that inherently introduces distributional mismatch, producing sub-optimal results. While Distributionally Robust Optimisation (DRO) provides a framework to mitigate these risks, existing robust BO methods frequently suffer from high computational complexity, rely on discretisation of continuous context spaces, or impose restrictive assumptions on the structure of the ambiguity set. To overcome these limitations, we propose Ensemble Distributionally Robust Bayesian Optimisation (EDRBO). Our framework leverages the expressive power of ensemble surrogate models to approximate the black-box function while simultaneously accounting for contextual uncertainty. By utilising Wasserstein ball as ambiguity sets, EDRBO provides a robustified acquisition function that remains computationally tractable and natively handles continuous context spaces. We establish a rigorous theoretical foundation for our approach by proving sublinear cumulative regret guarantees of order $\mathcal{O}(\gamma_T \sqrt{T})$, where $\gamma_T$ represents the maximum information gain within the ensemble. Finally, we provide extensive empirical evaluations that corroborate our theory and demonstrate the state-of-the-art performance of EDRBO.

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03.
arXiv (quant-ph) 2026-06-12

Accidental Symmetry in the Tavis-Cummings Model via the Schwinger Boson Representation

作者:
Plato Deliyannis↗Iman Marvian↗

arXiv:2606.12813v1 Announce Type: new Abstract: The Jaynes-Cummings (JC) Hamiltonian is a paradigmatic model of light-matter interaction and, more generally, qubit-boson interactions, widely used across atomic, optical, and superconducting qubit platforms. In the multi-qubit setting, where n qubits are identically coupled to a single boson mode, this interaction is known as the Tavis-Cummings (TC) Hamiltonian. The structure of the TC model is usually understood in terms of two standard symmetries: permutation invariance of the qubits and a U(1) symmetry associated with conservation of the total excitation number. Here we identify an additional, independent "accidental" symmetry of the TC Hamiltonian and construct the corresponding conserved observable. We show that, for n>2 qubits, this symmetry imposes strong constraints on the realizable unitary transformations. These constraints persist in the presence of the global $J_z$ Hamiltonian, but are removed by adding $J_z^2$, even though $J_z^2$ preserves both permutation invariance and the U(1) symmetry. Finally, we explain the origin of this previously unnoticed symmetry using Schwinger's boson representation of angular momentum. These restrictions have important implications for controllability of the TC system and for its applications to quantum computing, which are investigated further in a companion paper.

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04.
arXiv (CS.CL) 2026-06-19

A Survey of On-Policy Distillation for Large Language Models

作者:
Mingyang Song↗Mao Zheng↗

As Large Language Models continue to grow in both capability and cost, transferring frontier capabilities into smaller, deployable students has become an important engineering problem, and knowledge distillation remains a common technique for this transfer. The prevailing recipe in industrial pipelines, static imitation of teacher-generated text, carries a structural weakness that grows more severe as tasks become longer and more reasoning-intensive. Because the student is trained on flawless teacher prefixes but generates its own at inference, small errors tend to accumulate into trajectories it has rarely been trained to recover from, and the resulting exposure bias has been shown to scale roughly with the square of sequence length. On-Policy Distillation reorganizes the training loop around this observation by having the teacher provide feedback on what the student actually produces, with the goal of reducing the compounding term toward linear and reframing distillation as an iterative correction process rather than single-pass imitation. The resulting literature has expanded along divergence design, reward-guided optimization, and self-play, yet contributions remain scattered across the knowledge distillation, RLHF, and imitation learning communities without a unified treatment. This survey provides such a treatment. We formalize OPD as f-divergence minimization over student-sampled trajectories, organize the field along three design axes (what to optimize, where the signal comes from, and how to stabilize training in practice), and consolidate success conditions, recurring failure modes, and the connection between OPD and KL-constrained reinforcement learning. We close with open problems that emerge from this synthesis, including distillation scaling laws, uncertainty-aware feedback, agent-level distillation, and the growing overlap between knowledge distillation and RL.

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05.
arXiv (quant-ph) 2026-06-17

Tensor network compression using fluid dynamics as a testbed: Analytical foundations in one dimension

作者:
Matthew D. Horner↗Callum W. Duncan↗Oliver T. Brown↗Stephen M. de Bruyn Kops↗Muralikrishnan Gopalakrishnan Meena↗

arXiv:2606.17064v1 Announce Type: cross Abstract: High performance computers produce extreme-scale data sets that require sampling or compression if they are to be used to their full potential. Existing data compression techniques typically exploit features such as sparsity in the data, homogeneity in the data, or {\it a priori} knowledge of what subsets of data are of most interest. Fluid dynamics data in general do not exhibit these features and so are attractive test beds for generic compression techniques that are objective, robust, and tuneable with respect to information lost due to compression. Presented here is a method based on tensor networks, specifically matrix product states or tensor trains, that meets these requirements. The method is demonstrated for compression in one-dimension and is extensible to higher dimensionality. Lossless compression is demonstrated for random Fourier series for sufficiently high bond dimension of the tensor network, with the memory required to store the tensor network scaling directly proportional to the bond dimension. The lossy compression exhibited at lower bond dimension can be well within the relative error of many fluid simulations. The compression algorithm is tested for the time evolution of Burger's equation with excellent results. We additionally demonstrate the capability to perform computations in the compressed form through a tensor network periodic convolution that can be orders of magnitude faster than using fast Fourier transforms and the convolution theorem. In addition to being an attractive method for working with data sets generated by existing computers, the tensor network methods utilised are directly translatable to the emerging paradigm of quantum computing.

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

Do Time Series Foundation Model Benchmarks Hide Regime-Dependent Failures? Evidence from Traffic Speed Forecasting

作者:
Yingshuo Wang↗Xian Sun↗Lingdong Kong↗Wei Gao↗Yanhang Li↗Zhichao Fan↗Zexin Zhuang↗

arXiv:2606.18367v1 Announce Type: new Abstract: Standard benchmarks evaluate time series foundation models (TSFMs) using aggregate metrics, but these can mask severe failures in critical operating regimes. We introduce regime-stratified evaluation and apply it to three TSFMs on two standard traffic speed benchmarks. Traffic exhibits abrupt regime switching between free-flow and congested states, producing bimodal speed distributions during transitions. When we stratify by traffic regime, both accuracy and prediction-interval coverage degrade sharply during transitions: transition-regime MAE reaches 11 mph (versus 3 mph overall), and empirical coverage of 90% prediction intervals drops as low as 55%. These failures are invisible in aggregate metrics because free-flow observations dominate the sample. A simple historical conditional baseline (sampling from per-sensor training distributions) achieves better transition coverage than any TSFM, but has far worse overall accuracy. We propose bimodal mixture augmentation (BMA), a post-hoc method that combines TSFM forecasts with historical distributional knowledge, approaching the historical baseline's transition coverage while preserving the TSFM's accuracy. Our results suggest that TSFM benchmarks should incorporate regime-aware evaluation to surface failures that aggregate metrics hide.

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

MLUBench: A Benchmark for Lifelong Unlearning Evaluation in MLLMs

作者:
He Li↗Haoang Chi↗Qizhou Wang↗Yunxin Mao↗Zhiheng Zhang↗Jie Tan↗Tongliang Liu↗Wenjing Yang↗Bo Han↗

arXiv:2606.12809v1 Announce Type: new Abstract: Multimodal large language models (MLLMs) are trained on massive multimodal data, making data unlearning increasingly important as data owners may request the removal of specific content. In practice, these requests often arrive sequentially over time, giving rise to the challenging problem of MLLM Lifelong Unlearning. However, most existing benchmarks are limited in scale and scope, failing to capture the complexities of MLLM lifelong unlearning. To fill this gap, we introduce the MLUBench, a large-scale and comprehensive benchmark featuring 127 entities across 9 classes under lifelong unlearning requests. We perform extensive experiments using MLUBench and reveal that existing unlearning methods suffer from severe, cumulative degradation. More critically, we further identify the unique challenge of this problem: unlike in unimodal models, MLLM lifelong unlearning is constrained by the need to preserve multimodal alignment. Continually unlearning from one modality could degrade the entire model. To alleviate this challenge, we propose LUMoE, an effective method. Experiments demonstrate that LUMoE significantly mitigates the degradation problem faced by baselines. The source code and the MLUBench dataset are open-sourced in https://github.com/lihe-maxsize/Lifelong_Unlearning_main.

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08.
arXiv (CS.CV) 2026-06-16

Near–Real-Time Conflict-Related Fire Detection in Sudan Using Unsupervised Deep Learning

作者:
Kuldip Singh Atwal↗Dieter Pfoser↗Daniel Rothbart↗

Ongoing armed conflict in Sudan highlights the need for rapid monitoring of conflict-related fire-affected areas. Recent advances in deep learning and high-frequency satellite imagery enable near–real-time assessment of active fires and burn scars in war zones. This study presents a near–real-time monitoring approach using a lightweight Variational Auto-Encoder (VAE)–based model integrated with 4-band Planet Labs imagery at 3 m spatial resolution. We demonstrate that these impacted regions can be detected within approximately 24 to 30 hours under favorable observational conditions using accessible, commercially available satellite data. To achieve this, we adapt a VAE–based model, originally designed for 10-band imagery, to operate effectively on high-resolution 4-band inputs. The model is trained in an unsupervised manner to learn compact latent representations of nominal land-surface conditions and identify burn signatures by quantifying changes between temporally paired latent embeddings. Performance is evaluated across five case studies in Sudan and compared against cosine distance, CVA, and IR-MAD using precision, recall, F1-score, and the area under the precision-recall curve (AUPRC) computed between temporally paired image tiles. Results show that the proposed approach consistently outperforms the other methods, achieving higher recall and F1-scores while maintaining viable precision in highly imbalanced fire-detection scenarios. Experiments with 8-band imagery and temporal image sequences yield only marginal performance gains over single 4-band inputs, underscoring the effectiveness of the proposed lightweight approach for scalable, near–real-time conflict monitoring.

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09.
arXiv (CS.AI) 2026-06-24

A Benchmark for Hallucination Detection in VLMs for Gastrointestinal Endoscopy

作者:
Aminu Lawal↗Niyoj Oli↗Sachin Acharya↗Prashnna Gyawali↗Maria Carmen Romano↗Binod Bhattarai↗

arXiv:2606.24115v1 Announce Type: cross Abstract: Vision-language models (VLMs) are prone to hallucination, which remains a major barrier to their safe deployment in clinical practice. To date, most hallucination detection methods have been evaluated on radiology benchmarks such as MIMIC-CXR and VQA-RAD, while gastrointestinal (GI) endoscopy remains largely underexplored. In this paper, we benchmark nine hallucination detection methods on the Gut-VLM dataset, a GI diagnostic Visual Question Answering (VQA) dataset with 4,392 test VQA pairs, across five VLMs (MedGemma-4B, MedGemma-27B, LLaVA-Med-7B, LLaVA-v1.6-7B, and Lingshu-32B). The methods span three categories: black-box methods (RadFlag, SelfCheckGPT-NLI), gray-box methods (AvgProb, AvgEnt, MaxProb, MaxEnt, Semantic Entropy, and VASE), and a white-box method (ReXTrust). Our results show that ReXTrust, a white-box method, achieves the highest AUC across all five models, outperforming the strongest alternative method on each VLM by a statistically significant margin (paired permutation test, p < 0.001 in all cases), reaching a peak AUC of 93.0 on MedGemma-4B. White-box hidden-state access provides a consistent advantage of 19.5 AUC points on average (range: 9.5–33.5), with ReXTrust maintaining strong performance even on LLaVA-v1.6-7B (AUC 79.9), where black-box methods and clustering-based gray-box methods collapse to near-chance performance. Among non-white-box methods, token-level gray-box statistics (MaxEnt, MaxProb) are the strongest alternatives, outperforming both clustering-based gray-box methods (Semantic Entropy, VASE) and black-box approaches on average. We further identify confident confabulation, a failure mode in which models hallucinate with high inter-sample consistency or high token-level probability, as a systemic failure for both consistency and uncertainty-based methods.

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

Enhancing Decision-Making with Large Language Models through Multi-Agent Fictitious Play

作者:
Leyang Shen↗Yang Zhang↗Xiaoyan Zhao↗Chun Kai Ling↗Tat-Seng Chua↗

Large language model (LLM)-based multi-agent systems (MAS) have demonstrated great potential in solving tasks with execution complexity, by distributing subtasks across cooperative agents. However, this divide-and-conquer paradigm falls short on decision-making tasks that are also prevalent in the real world. These tasks require simultaneous reasoning from the stances of all involved stakeholders whose decisions are mutually dependent and thus cannot be solved in isolation. We characterize this challenge as stance entanglement, a form of decision complexity distinct from execution complexity. To address it, we propose Multi-Agent Fictitious Play (MAFP), a novel MAS paradigm that represents stakeholder stances as agents and formulates decision-making as an equilibrium-seeking process. Built on the game-theoretic principle of fictitious play, MAFP iteratively updates each agent's decision by best responding to the empirical mixture of other agents' past decisions. This enables agents to expose and address one another's weaknesses, progressively improving decision quality and robustness. We evaluate MAFP on challenging decision-making tasks that test the capability of deciding strategies for competitive scenarios prior to acting. MAFP outperforms both single-round and multi-round baselines on two complementary metrics, tournament strength and robustness, demonstrating its effectiveness in addressing stance entanglement.

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

Density Ridge Selective Prediction for LLM and VLM Hallucination Detection under Calibration Label Scarcity

作者:
Nina I. Shamsi↗

Hallucination detection in large language and vision-language models is increasingly framed as selective prediction, where a detector assigns a confidence score and abstains when confidence is low. Unsupervised sampling detectors (Semantic Entropy) avoid labels but plateau in quality, while supervised probes attain stronger in-distribution scores yet degrade sharply when calibration labels are scarce. We recover the response manifold of an LLM as the density ridge of a kernel density estimate built on a six-dimensional kinematic feature map of hidden state generation trajectories. A test generation is scored by the negated Euclidean distance from its projected feature point to the nearest ridge vertex, yielding a low-dimensional geometric skeleton of the stochastic output distribution. We evaluate against Semantic Entropy, topological methods, and log-probability on six QA benchmarks (HaluEval-QA, TriviaQA, GSM8K, POPE, ScienceQA, A-OKVQA) using eight text and vision LLMs in a deliberately label-scarce protocol ($n_{cal}{=}200$ queries, $N{=}5$ generations). Our ridge-based score beats on AUROC with 5-20 points gain, while demonstrating tempered degradation under calibration-label scarcity.

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

Position: Generative Engine Optimization Creates Underexamined Risks, Governance Must Target Concentration, Disclosure, and Academic Blind Spots

作者:
Yizhu Wen↗Nan Zhang↗Haohan Yuan↗Xun Chen↗Haopeng Zhang↗Hanqing Guo↗

arXiv:2606.12439v1 Announce Type: cross Abstract: Large language model (LLM) answer engines are increasingly used for information seeking, shifting visibility from ranked lists to synthesized answers. This enables Generative Engine Optimization (GEO), which targets LLM answer engines' evidence pool and generation. We analyze the search engine optimization (SEO) to GEO transition to identify two risks: (i) concentrated influence from low contestability and system sensitivity, and (ii) undisclosed commercial influence embedded in evidence and reasoning. We then formalize a general GEO pipeline to locate where optimization acts and compare academic and industry practices, revealing a third risk: (iii) academic-industry blind spots driven by visibility and evaluation asymmetries between offline setups and deployed systems. This position argues the need for answer-level governance and measurement: stronger contestability, high-precision disclosure, black-box auditing of material influence, and deployment-aligned metrics for exposure persistence.

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13.
arXiv (CS.CL) 2026-06-19

Pitch Spelling Jazz Lead Sheets, Solo Transcriptions, Classical Piano and Monophonic Scores

作者:
Augustin Bouquillard↗Florent Jacquemard↗

We present an algorithm for pitch spelling and key estimation. Given an input in MIDI-like format, containing information on note pitches (expressed in semitones relative to the lowest reference note) and bar boundaries, it estimates the appropriate note names, a global Key Signature, and a local scale for each bar. This related information elements are evaluated jointly during two stages of optimisation. During an initial 'modal' stage, a probable scale is proposed for each bar, minimising the number of accidentals to be printed in the printed score with a shortest-path search. Then, during a second stage called 'tonal', these local scales are used to estimate the Key Signature and note names that would result in the best musical notation for the entire piece. We present evaluations conducted on datasets comprising a variety of digital musical scores: jazz lead sheets taken from the Real Book, transcriptions of recordings of jazz soli and bass lines, traditional tunes, as well as classical scores for piano and monophonic instruments. Our procedure was originally designed for use in music transcription, specifically for building digital collections of jazz solos transcribed from audio recordings, for the purposes of music analysis, teaching and the preservation of cultural heritage. This method should also prove useful for other tasks related to the processing of musical notation. Furthermore, to this end, we have defined new distances between various common jazz scales, which may be of some interest to musicological studies.

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14.
arXiv (math.PR) 2026-06-24

Explicit Solution of Infinite-Horizon Linear Backward Stochastic Volterra Integral Equations

作者:
Samia Yakhlef↗Hilal Ardjani↗

arXiv:2603.15479v2 Announce Type: replace Abstract: We study linear backward stochastic Volterra integral equations (BSVIEs) on the infinite time horizon. By introducing weighted function spaces with exponential decay, we establish existence and uniqueness of adapted M-solutions. We construct an infinite-horizon resolvent kernel and derive explicit formulas for the solution components (Y,Z,K) using a Girsanov transformation and Hida Malliavin calculus. The results extend the finite-horizon theory of Hu and Oksendal to the infinite horizon framework.

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15.
arXiv (CS.LG) 2026-06-19

MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery

作者:
Hongxuan Liu↗Roman Bushuiev↗Ivy Lightheart↗Mrunali Manjrekar↗Anton Bushuiev↗Magdalena Lederbauer↗Filip Jozefov↗Yinkai Wang↗Soha Hassoun↗Josef Sivic↗James Taylor↗Runzhong Wang↗…

arXiv:2606.19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery. Subtle issues in experimental design and model evaluation procedures can degrade the trustworthiness of such benchmarks and lead to erroneous conclusions. We conduct a thorough review of model evaluation issues in the recent MS/MS machine learning literature, using the standard MassSpecGym benchmark suite as a case study to illustrate the impact of these issues. We find evaluation issues in at least 17 of 26 papers reporting MassSpecGym benchmark results in the first year of its adoption. We isolate three classes of failures: (i) data leakage, (ii) shortcut learning, and (iii) implementation bugs and metric divergence. Through extensive experimentation and code replication, we quantify the impact of these issues and show how they corrupt the evaluation standards MassSpecGym was designed to enforce. We distill our findings into recommendations generalizable to MS/MS challenges, benchmarks, and custom evaluation setups. We also release MassSpecGym v1.5, an implementation of our recommendations in the MassSpecGym benchmarking suite which addresses the failure modes identified in this audit. MassSpecGym v1.5 is publicly available at https://github.com/pluskal-lab/MassSpecGym.

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

CausalT5k: Diagnosing Refusal and Failure Modes in Trustworthy Causal Reasoning Across Causal Rungs

作者:
Longling Geng↗Andy Ouyang↗Theodore Wu↗Daphne Barretto↗Matthew John Hayes↗Rachael Cooper↗Yuqiao Zeng↗Sameer Vijay↗Gia Ancone↗Ankit Rai↗Matthew Wolfman↗Patrick Flanagan↗…

arXiv:2602.08939v2 Announce Type: replace Abstract: Large language models increasingly produce fluent causal explanations, yet they often fail in ways aggregate accuracy cannot diagnose: confusing association with intervention, abandoning correct judgments under pressure, over-refusing valid claims, or answering when evidence is underdetermined. We introduce CTK, a diagnostic benchmark of 5,147 cases and growing, across 10 domains and all three levels of Pearl's Ladder of Causation. Unlike benchmarks that only score correctness, CTK reveals why a model failed by annotating causal rung, trap type, pressure sensitivity, refusal quality, and Utility-Safety tradeoffs. Its Sheep/Wolf taxonomy separates valid causal designs from inferential traps; paired neutral/pressure variants measure sycophantic drift through Bad Flip Rate; and Wise Refusal fields test whether a model identifies the missing information needed before endorsing a claim. CTK exposes failure modes hidden by aggregate accuracy: the Skepticism Trap, Rung Collapse under scaling, pressure-induced drift, Detection-Correction gaps, and counterfactual error modes. Rather than prescribing a correction method, it provides the diagnostic substrate for studying causal-reasoning failure profiles.

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

Hilbert-Geo: Solving Solid Geometric Problems by Neural-Symbolic Reasoning

作者:
Ruoran Xu↗Haoyu Cheng↗Bin Dong↗Qiufeng Wang↗

Geometric problem solving, as a typical multimodal reasoning problem, has attracted much attention and made great progress recently, however most of works focus on plane geometry while usually fail in solid geometry due to 3D spatial diagrams and complex reasoning. To bridge this gap, we introduce Hilbert-Geo, the first unified formal language framework for solid geometry, including an extensive predicate library and a dedicated theorem bank. Based on this framework, we propose a Parse2Reason method containing two steps of first parsing then reasoning. In the parsing step, we utilize conditional description language (CDL), a formalized language composed of predicates specifically designed to construct geometric conditions, to represent both problem description (natural text) and solid diagrams (visual image). In the reasoning step, we leverage those formal CDL and the theorem bank to perform relational inference and algebraic computation, generating strictly correct, verifiable, and human-readable reasoning processes. Notably, our proposed Hilbert-Geo is also applicable to plane geometry. To advance geometric reasoning, we curate two expert-annotated dataset SolidFGeo2k and PlaneFGeo3k, which are furnished with geometric formal language annotations, solutions and answers. Extensive experiments show that our proposed method achieves the state-of-the-art (SOTA) performance 77.3% in SolidFGeo2k and 84.1% in MathVerse-Solid (one small subset in MathVerse dedicated to solid geometry), substantially outperforming leading MLLMs, such as Gemini-2.5-pro (54.2% on SolidFGeo2k) and GPT-5 (62.9% on MathVerse-Solid). In addition, our method achieves the SOTA accuracy 80.2% in PlaneFGeo3k, demonstrating the generality of the Hilbert-Geo in geometric reasoning. Our code and datasets are released at https://github.com/PremiLab-Math/Hilbert-Geo.

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19.
arXiv (CS.LG) 2026-06-17

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

作者:
Dong Hyeon Mok↗Jonggeol Na↗Seoin Back↗

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

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20.
arXiv (quant-ph) 2026-06-24

Uncovering Latent Structures in Robust Pulse Sequences: A Model-Based Reinforcement Learning Approach for Adaptable Quantum Control

作者:
Tobias Kiermeyer↗Thomas Heydenreich↗L\'eo Van Damme↗Sebastian Hohenemser↗Florian Marquardt↗Steffen J. Glaser↗

arXiv:2606.24507v1 Announce Type: new Abstract: Real-time adaptive control of quantum systems requires rapid generation of robust, high-fidelity pulses across a continuous range of operating conditions. Standard optimization algorithms such as gradient-ascent pulse engineering (GRAPE) solve each instance independently, discarding information between runs and requiring costly reinitialization when parameters change. We present an approach to robust optimal quantum control based on model-based reinforcement learning, in which a single neural network – embedding the Hamiltonian directly into the training pipeline – generates robust gates across an entire family of gate configurations, without pre-computed training data. Demonstrated on a single-spin (two-level) system, the trained networks produce pulses for arbitrary rotation angles over a range of pulse durations, detunings, and field inhomogeneities in milliseconds, at fidelities comparable to multi-seed GRAPE. The framework is inherently adaptable: any parameter entering the Hamiltonian can serve as a network input, extending the approach to different systems and control settings. Beyond speed, the network reveals structure in the control landscape: it discovers the same structured phase profiles that appear in GRAPE solutions – made identifiable through fidelity-invariant symmetry transformations – but more consistently than independent optimization. This consistency enables smooth interpolation across the entire trained parameter space.

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

It Takes One to Bias Them All: Breaking Bad with One-Shot GRPO

作者:
Naihao Deng↗Yilun Zhu↗Naichen Shi↗Clayton Scott↗Rada Mihalcea↗

Warning: This paper contains several toxic and offensive statements. Modern large language models (LLMs) are typically aligned through large-scale post-training to ensure fair and reliable behavior. In this work, we investigate how easily such guardrails can be broken by Group Relative Policy Optimization (GRPO). We show that one-shot GRPO training on a single biased example is sufficient to induce systematic bias, with stereotype-driven reasoning generalizing across attributes, categories, and benchmarks. We further find that models differ in their susceptibility based on the initial likelihood of producing biased outputs. Our results reveal a critical vulnerability in post-training: alignment can be overridden by a single example.

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22.
arXiv (CS.AI) 2026-06-18

Externalizing Research Synthesis and Validation in AI Scientists through a Research Harness

作者:
Zijian Wang↗Hanqi Li↗Ziyue Yang↗Zijian Hu↗Shenghan Zuo↗Yunzhe Zhang↗Da Ma↗Danyu Luo↗Chenrun Wang↗Jing Peng↗Tiancheng Huang↗Sijia Guo↗…

arXiv:2606.18874v1 Announce Type: new Abstract: AI systems can increasingly automate scientific workflows, but the reasoning that links prior evidence, generated ideas, experiments and final claims often remains implicit inside model inference. Here we introduce Xcientist, a research harness that externalizes research synthesis and experimental validation into inspectable, contract-governed processes. Xcientist organizes literature evidence, idea states, implementation plans, ablation records and repair traces as persistent research artifacts, so that generated mechanisms can be grounded, executed, tested and revised without losing their evidential basis. We identify claim drift as a failure mode of automated research, where runnable artifacts no longer support the mechanism originally claimed. Across training-free memory systems, graph-structured traffic forecasting and multi-scale physics-informed neural networks, Xcientist preserves traceable trajectories from problem formulation to mechanism design, validation and bounded revision. These results suggest that AI scientists should be evaluated not only by their final artifacts, but by whether their synthesis and validation processes remain attributable, inspectable and scientifically accountable.

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23.
arXiv (CS.LG) 2026-06-16

A Spatio-Temporal Expert Prefetching Framework for Efficient MoE-based LLM Inference

作者:
Yingnan Zhao↗Razvan Bunescu↗Ahmed Louri↗Avinash Karanth↗Ke Wang↗

arXiv:2606.15453v1 Announce Type: cross Abstract: Mixture-of-Experts (MoE) based large language models (LLMs), such as Qwen and DeepSeek, have recently emerged as an effective approach to improving model capacity without proportionally increasing computational cost. By replacing the conventional feed-forward network in dense LLMs with a set of experts and activating only a subset of them for each input token, MoE models significantly increase the total number of parameters while keeping the per-token computation relatively manageable. However, this dynamic and irregular expert activation pattern also introduces substantial expert loading overhead during inference, since the required experts must be fetched on demand according to token-dependent routing results. As a result, expert loading latency becomes a major source of performance and energy inefficiency. To this end, we first perform a comprehensive analysis of expert selection behavior in various MoE-based LLMs and applications, including language understanding and code generation. Our analysis reveals that, within each application domain, expert requests exhibit strong correlation across both adjacent MoE layers and consecutive decoding tokens, making future expert activations predictable. Based on this insight, we propose ST-MoE, a spatio-temporal expert prefetching framework that proactively stages experts ahead of use to overlap expert loading with ongoing computation. ST-MoE combines a lightweight runtime prediction mechanism that preserves the original routing behavior with a reconfigurable hardware design that efficiently supports dynamic expert prefetching. The combined effect of the prediction mechanism with the supporting hardware significantly improves MoE inference performance and energy efficiency while preserving model inference accuracy.

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

Long-range nonstabilizerness of topologically encoded states from mutual information

作者:
David Aram Korbany↗Tyler D. Ellison↗David T. Stephen↗Lorenzo Piroli↗

arXiv:2605.22424v2 Announce Type: replace Abstract: We study long-range nonstabilizerness (LRN), namely the obstruction to remove nonstabilizerness with shallow-depth local quantum circuits. In one-dimensional settings, the mutual information between disconnected spatial regions has proven to be a powerful tool to diagnose LRN. In this work, we focus on encoded states of two-dimensional topologically-ordered systems, and explore the ability of the mutual information to serve as a diagnostic of LRN. Focusing on the concrete setting of lattice models defined on a torus, we show that information about LRN can be gained from the analysis of the mutual information between non-overlapping regions containing non-contractible loops, and of the change of such mutual information under modular real-space transformations. We exemplify this idea in the toric code and the non-abelian string-net model with doubled Fibonacci topological order. In the former case, we show that the mutual information provides a full classification, certifying LRN for all encoded non-stabilizer states. In the latter case, instead, our approach does not lead to a full classification, as it detects LRN for all states except from a finite subset with special transformation properties under the modular group. Finally, we discuss how our results on LRN constrain the logical gates that can be implemented fault-tolerantly on the torus.

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

Agentic AI-based Framework for Mitigating Premature Diagnostic Handoff and Silent Hallucination in Healthcare Applications

作者:
Divyansh Srivastava↗Shreya Ghosh↗Anshul Verma↗Rajkumar Buyya↗

arXiv:2606.18068v1 Announce Type: new Abstract: Recent advances in Large Language Models (LLMs) and multi-agent systems have driven the rise of Agentic AI, showing promise for medical reasoning. However, open-ended conversational agents remain prone to two critical failure modes: premature diagnostic handoff and silent clinical hallucinations that may go undetected before reaching the patient. In this work, we propose a multi-agent framework that addresses both issues by replacing ``LLM-as-a-judge'' routing with deterministic orchestration constraints. The framework incorporates two safety mechanisms. First, a neuro-symbolic state-tracking gate enforces completeness of the OLDCARTS clinical protocol (Onset, Location, Duration, Character, Aggravating/Alleviating factors, Radiation, Timing, and Severity) by blocking diagnostic transitions until all required dimensions are collected. Second, an epistemic uncertainty quantification (UQ) gate computes semantic entropy (H) across K=5 independent diagnostic samples to identify and intercept divergent outputs before delivery. We evaluate the system using simulated patient agents powered by the llama-3.1-70b-instruct model on 150 test cases. The full architecture achieves 49.3% diagnostic precision, representing an absolute improvement of 11.3 percentage points over an unconstrained baseline. Additionally, we observe a statistically significant negative correlation (r = -0.181, p < 0.05) between OLDCARTS completeness (\sigma) and semantic entropy (H), suggesting that structured information gathering is associated with reduced diagnostic uncertainty.

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