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

DiffMath: Symbol- and Graph-Aware Latent Diffusion Transformer for Handwritten Mathematical Expression Generation

Handwritten Mathematical Expression Generation (HMEG) is challenging due to the complex two-dimensional layouts and long-range structural dependencies of mathematical expressions. Existing methods typically rely on explicit spatial supervision, such as symbol-level bounding boxes, which incurs high annotation costs and limits scalability. In this work, we propose DiffMath, a symbol- and graph-aware latent diffusion framework that leverages the hierarchical structure inherent in LaTeX as a structural prior, eliminating the need for positional supervision. First, we design a Relational Abstract Syntax Tree (RelAST), a generation-oriented representation that distills MathML trees into compact triplet sequences [S, R, D], where each token directly encodes a symbol identity, spatial relation, or nesting depth. Second, we introduce MathVAE, which learns structure-preserving latent representations through symbol-aware and relation-aware perceptual regularization, ensuring that the latent space captures both character semantics and spatial topology. Third, MathDiT performs conditional denoising in this structured latent space, further guided by a global symbol-count prior via Adaptive Layer Normalization (AdaLN) to improve structural coherence. Experiments show that DiffMath produces structurally consistent handwritten expressions, achieves superior performance over existing methods, and improves the accuracy of downstream OCR models through synthetic data augmentation.

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

TerraMARS: A Domain-Adapted Small-Language-Model Pipeline for Mars Terraforming Literature

Researchers are interested in learning about Mars so that it may eventually become habitable for humans. To achieve this, there is a need for comprehensive knowledge of the planet's atmosphere, hydrology, surface chemistry, radiation environment, and spatial features through the scientific literature. These contain valuable information and meaningful quantitative constraints that can be used in other models and studies, such as habitability assessment and future terraforming studies. We present TerraMARS, an end-to-end information extraction pipeline that combines a domain-adapted Small Language Model to answer Mars terraforming-related questions and convert unstructured Mars science text into machine-readable structured outputs in JavaScript Object Notation (JSON) format. A corpus of open-access papers is collected and processed using a multistage retrieval and chunking framework. Google Gemma 3 1B was adapted to the domain using Quantized Low-Rank Adaptation (QLoRA) fine-tuning on Mars-specific question-answering and information extraction datasets. The resulting pipeline generates both types of output and provides a foundation for integrating knowledge from scientific literature into downstream applications like digital twins and habitability modeling for Mars. The output from this pipeline looks promising, but further improvements are needed to increase extraction accuracy and factual consistency.

03.
arXiv (math.PR) 2026-06-11

Stochastic epidemic model with varying infectivity and waning immunity: the law of large numbers with unbounded infectivity

arXiv:2606.11845v1 Announce Type: new Abstract: We revisit the large population limit of our epidemic model with infection age dependent infectivity and progressive immunity waning, under the assumption that the supremum in $t$ of the random infectivity function has a finite expectation, while the previous proofs assumed that this supremum admits a deterministic upper bound.

04.
arXiv (quant-ph) 2026-06-12

Effective Geometry and Position-Dependent Mass in Dual-$q$ Quantum Mechanics

arXiv:2606.12444v1 Announce Type: new Abstract: This work investigates the deformed-derivative formalism introduced by Borges, with emphasis on the relation between the linear operator $D_{(q)}$ and its nonlinear dual counterpart $D^{(q)}$. Directly inserting the dual derivative into the kinetic term leads to a nonlinear Schrödinger equation and obscures the usual interpretation of superposition and probability. We show that this nonlinearity can be removed by a simultaneous transformation of the coordinate and of the wave function. The transformed problem is an ordinary linear Schrödinger equation in a deformed coordinate, and its representation in the physical coordinate is equivalent to a Hermitian position-dependent-mass (PDM) Hamiltonian. In this formulation, the deformation parameter $q$ determines both the effective mass profile and the associated metric. The formalism is applied to the free particle, the infinite square well, the rectangular barrier, and the harmonic oscillator in the weak-deformation regime. Comparison with the nonadditive-translation approach of Costa Filho et al. shows that the Borges dual-$q$ framework provides an alternative route to the same effective geometric structure. For $q1$, the effective length is increased, which lowers the spectrum and suppresses tunneling relative to the undeformed limit $q=1$.

05.
arXiv (CS.AI) 2026-06-17

Probing, Fusion, and Trustworthiness: A Systematic Evaluation of Foundation Model Representations for Multimodal Cancer Analysis

arXiv:2606.17115v1 Announce Type: cross Abstract: Foundation models (FMs) have emerged as powerful representation extractors for medical data, yet their generalizability to datasets under distribution shift remains underexplored. This work systematically evaluates FM-based representations on a suite of computational pathology tasks across two real-world commercial cohorts, IH-BC and IH-NSCLC, drawn from the licensed in-house (IH) oncology dataset. The analysis focuses on two modalities, whole-slide images and transcriptomic profiles, drawn from the IH multimodal data. We first benchmark unimodal probing performance across five FMs on eight downstream classification tasks, and find that image and omics representations carry complementary predictive signals. Then we investigate whether multimodal fusion can yield additional gains over unimodal baselines by comparing three image-omics fusion strategies built on paired representations. The trustworthiness of selected unimodal and multimodal pipelines is further assessed through conformal prediction. Our results show that FM representations achieve competitive performance on out-of-distribution data and that multimodal fusion helps mainly when no single modality dominates the signal. Conformal prediction reveals that in the majority of cases where a point prediction fails, the true diagnosis remains recoverable within the prediction set, reinforcing the value of uncertainty-aware inference for clinical support.

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

Optimal Decoding of Small Codes by Density Matrix Propagation

arXiv:2606.14455v1 Announce Type: new Abstract: Accurate and efficient decoding is a crucial component for achieving fault-tolerant quantum computing. Realistic circuit-level noise introduces temporal correlations and degeneracy, making optimal (maximum-likelihood) decoding computationally intractable in general. As a result, practical decoders rely on heuristic approximations, and it is generally difficult to quantify how suboptimal they are, as this strongly depends on the code and noise model considered. In this work, we study the accuracy of practical decoding algorithms under circuit-level noise by comparing them against a maximum likelihood decoding benchmark. Our approach propagates the density matrix through the full memory experiment and computes the optimal decoding decision for each syndrome history. We introduce pruning techniques with rigorous bounds, allowing us to access larger numbers of syndrome-extraction rounds. We apply this framework to small instances of the repetition code and a cellular automaton code, and benchmark minimum-weight perfect matching (MWPM), belief propagation with ordered statistics decoding (BP+OSD), Tesseract, and Planar decoders against optimal decoding. While standard decoders remain close to optimal for the repetition code, we find significant deviations for the cellular automaton code, with BP+OSD deteriorating already in experimentally relevant noise regimes. Moreover, the pruning method developed here highlights that, at low physical error rates, only a narrow fraction of syndrome histories contributes significantly to the logical error rate.

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

Robust $Q$-learning for mean-field control under Wasserstein uncertainty in common noise

arXiv:2606.20356v1 Announce Type: cross Abstract: In this article, we present a robust $Q$-learning algorithm for discrete-time mean-field control problems under Wasserstein uncertainty in the common noise law. The algorithm combines a quantization-and-projection scheme with a Wasserstein dual reformulation on the common-noise space. We establish its convergence together with finite-time iteration bounds for both synchronous and asynchronous learning schemes. Numerical experiments on systemic risk and epidemic models compare the asynchronous implementation with an idealized Bellman iteration, illustrate the robustness-performance tradeoff under common-noise misspecification, and report the observed convergence behavior of the asynchronous $Q$-learning algorithm.

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

QMFOL: Benchmarking Large Language Model Reasoning via Quantifiable Monadic First-Order Logic Test Case Generation

arXiv:2606.20227v1 Announce Type: new Abstract: Large Language Models (LLMs) have made significant progress in reasoning, particularly in deductive reasoning, which is crucial for high-stakes decision-making. As models improve, evaluation benchmarks should evolve to keep pace. However, existing benchmarks lack fine-grained control over logical complexity and struggle to balance semantic diversity with logical consistency. To address these issues, we propose QMFOL, an automated framework for generating monadic first-order logic reasoning tasks with quantifiable and controllable complexity. It constructs formal logical structures using conjunction and disjunction patterns, enabling precise control over reasoning depth, width, label types, and distractors. These structures are then translated into natural language via LLMs, with logical consistency ensured through round-trip verification using an external prover. Based on our framework, we build QMFOLBench, a benchmark comprising 2880 instances with 960 configurations across diverse logical and semantic dimensions. Evaluations on six large reasoning models (LRMs) and two LLMs show that performance degrades and computational overhead increases with rising logical complexity. Models perform better on True-labeled tasks than on False or Unknown ones, and exhibit sensitivity to semantic variation. Overall, QMFOL offers a scalable and reliable approach for constructing deductive reasoning benchmarks with controllable complexity, enabling more precise evaluation of reasoning capabilities in modern language models.

09.
arXiv (CS.AI) 2026-06-19

Beyond Accuracy: Measuring Logical Compliance of Predictive Models

arXiv:2606.20208v1 Announce Type: new Abstract: Machine learning models are predominantly evaluated through predictive performance metrics such as ranking quality, prediction error, or classification accuracy. While these metrics effectively quantify how closely predictions match the ground truth, they do not assess whether model outputs respect predefined logical or domain-specific constraints. In high-stakes applications, including healthcare, finance, and autonomous systems, logical consistency can be as critical as predictive accuracy, yet no standard metric captures this dimension. We introduce the Rule Violation Score (RVS), a complementary evaluation metric that quantifies the extent to which a predictive model respects a given set of logical rules, independently of predictive accuracy. RVS treats hard rules (strict constraints) and soft rules (statistical regularities) differently, can be evaluated on any dataset and on any predictive model expressed over a relational vocabulary, and can be computed using SQL queries that are automatically generated for Horn rules. Beyond evaluating models, RVS can also evaluate the logical consistency of training datasets and help identify poorly defined rules. We evaluate RVS on three benchmarks covering knowledge graph link prediction and relational regression, including rule-based, embedding-based, and neuro-symbolic predictive models. Our results demonstrate that two models achieving comparable predictive accuracy can exhibit substantially different levels of logical compliance, revealing differences in model behavior that standard metrics fail to capture.

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

FactCheck: Feasibility-aware Long-term Action Anticipation with Multi-agent Collaboration

Long-term action anticipation (LTA) aims to predict an ordered sequence of future verb-noun actions from a partially observed video. While this task serves as the foundation for embodied intelligence, anticipating physically feasible long-term actions remains a critical challenge. Existing methods, which operate in an open-loop manner, often hallucinate non-existent objects, violate object affordances, or disregard object states, as they lack explicit mechanisms to verify action feasibility against the physical environment. To address this, we propose FactCheck, a novel multi-agent collaboration framework that improves feasibility through a closed-loop "Observe-Plan-Verify" mechanism. FactCheck decomposes the complex LTA task into specialized roles: an Observer that recognizes historical actions from video observations and constructs a dual-form structured memory, comprising a History Action Abstract that captures high-level human intentions and environmental status, and a History Action Graph that encodes object states and temporal dependencies; a Planner that generates draft future actions conditioned on both low-level historical actions and high-level History Action Abstract; and a Verifier that rigorously validates the draft against the History Action Graph and refines infeasible actions. Extensive experiments on the EPIC-Kitchens-55 and EGTEA Gaze+ benchmarks demonstrate that FactCheck consistently outperforms state-of-the-art methods. Our work establishes a new paradigm for feasibility-aware long-term action anticipation, effectively closing the loop of action recognition, action prediction and action verification.

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

Scaling Enterprise Agent Routing: Degradation, Diagnosis, and Recovery

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

12.
arXiv (CS.CL) 2026-06-16

OBCache: Optimal Brain KV Cache Pruning for Efficient Long-Context LLM Inference

Large language models (LLMs) with extended context windows enable powerful applications but impose significant memory overhead, as caching all key-value (KV) states scales linearly with sequence length and batch size. Existing cache eviction methods address this by exploiting attention sparsity, yet they typically rank tokens heuristically using accumulated attention weights without considering their true impact on attention outputs. We propose Optimal Brain Cache (OBCache), a principled framework that formulates cache eviction as a layer-wise structured pruning problem. Building upon the Optimal Brain Damage (OBD) theory, OBCache quantifies token saliency by measuring the perturbation in attention outputs induced by pruning tokens, with closed-form scores derived for isolated keys, isolated values, and joint key-value pairs. Our scores account not only for attention weights but also for information from value states and attention outputs, thereby enhancing existing eviction strategies with output-aware signals. Experiments on LLaMA and Qwen models demonstrate that replacing the heuristic scores in existing works, which estimate token saliency across different query positions, with OBCache's output-aware scores consistently improves long-context accuracy. Code is available at https://github.com/DreamSoul-AI/OBCache.

13.
arXiv (CS.CL) 2026-06-12

DSAEval: Evaluating Data Science Agents on a Wide Range of Real-World Data Science Problems

Recent LLM-based data agents aim to automate data science tasks ranging from data analysis to deep learning. However, the open-ended nature of real-world data science problems, which often span multiple taxonomies and lack standard answers, poses a significant challenge for evaluation. To address this, we introduce DSAEval, a benchmark comprising 641 real-world data science problems grounded in 285 diverse datasets, covering both structured and unstructured data (e.g., image and text). DSAEval incorporates three distinctive features: (1) Multimodal Environment Perception, which enables agents to interpret observations from multiple modalities, including text and vision; (2) Multi-Query Interactions, which mirror the iterative and cumulative nature of real-world data science projects; and (3) Multi-Dimensional Evaluation, which provides a holistic assessment across reasoning, code, and results. We systematically evaluate 13 recent advanced agentic LLMs using DSAEval. Our results show that Claude-Sonnet-4.5 achieves the strongest overall performance, MiMo-V2-Pro and GPT-5.2 lead in duration and step efficiency, respectively, and MiMo-V2-Flash is the most cost-effective. We further demonstrate that multimodal perception consistently improves performance on vision-related tasks, with gains ranging from 2.04\% to 11.30\%. Overall, while current data science agents perform well on structured data and routine data analysis workflows, substantial challenges remain in unstructured domains. Finally, we offer critical insights and outline future research directions.

14.
arXiv (CS.CV) 2026-06-12

QueryOcc: Query-based Self-Supervision for 3D Semantic Occupancy

Learning 3D scene geometry and semantics from images is a core challenge in computer vision and a key capability for autonomous driving. Since large-scale 3D annotation is prohibitively expensive, recent work explores self-supervised learning directly from sensor data without manual labels. Existing approaches either rely on 2D rendering consistency, where 3D structure emerges only implicitly, or on discretized voxel grids from accumulated lidar point clouds, limiting spatial precision and scalability. We introduce QueryOcc, a query-based self-supervised framework that learns continuous 3D semantic occupancy directly through independent 4D spatio-temporal queries sampled across adjacent frames. The framework supports supervision from either pseudo-point clouds derived from vision foundation models or raw lidar data. To enable long-range supervision and reasoning under constant memory, we introduce a contractive scene representation that preserves near-field detail while smoothly compressing distant regions. QueryOcc surpasses previous camera-based methods by 26% in semantic RayIoU on the self-supervised Occ3D-nuScenes benchmark while running at 11.6 FPS, demonstrating that direct 4D query supervision enables strong self-supervised occupancy learning. https://research.zenseact.com/publications/queryocc/

15.
arXiv (quant-ph) 2026-06-16

Simulation of Non-Hermitian Hamiltonians with Bivariate Quantum Signal Processing

arXiv:2605.12450v2 Announce Type: replace Abstract: We achieve query-optimal quantum simulations of non-Hermitian Hamiltonians $H_{\mathrm{eff}} = H_R + iH_I$, where $H_R$ is Hermitian and $H_I \succeq 0$, using a bivariate extension of quantum signal processing (QSP) with non-commuting signal operators. The algorithm encodes the interaction-picture Dyson series as a polynomial on the bitorus, implemented through a structured multivariable QSP (M-QSP) circuit. A constant-ratio condition guarantees scalar angle-finding for M-QSP circuits with arbitrary non-commuting signal operators. A degree-preserving sum-of-squares spectral factorization permits scalar complementary polynomials in two variables. Angles are deterministically calculated in a classical precomputation step, running in $\mathcal{O}(d_R \cdot d_I)$ classical operations. Operator norms $\alpha_R\,,\beta_I$ contribute additively with query complexity $\mathcal{O}((\alpha_R + \beta_I)T + \log(1/\varepsilon)/\log\log(1/\varepsilon))$ matching an information-theoretic lower bound in the separate-oracle model, where $H_R$ and $H_I$ are accessed through independent block encodings. The postselection success probability is $e^{-2\beta_I T}\|e^{-iH_{\mathrm{eff}}T}|\psi_0\rangle\|^2\cdot (1 - \mathcal{O}(\varepsilon))$, decomposing into a state-dependent factor $\|e^{-iH_{\mathrm{eff}}T}|\psi_0\rangle\|^2$ from the intrinsic barrier and an $e^{-2\beta_I T}$ overhead from polynomial block-encoding.

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

SP-TransientBench: A Real-Captured Single Photon Perception Benchmark

Single-photon LiDAR (SPL) based on single-photon avalanche diode (SPAD) sensing enables time-resolved photon measurements with extreme sensitivity, offering unique potential for active 3D perception in photon-starved scenarios.However, real-world single photon perception remains fundamentally challenging due to unique measurement noise and complex multi-return transient phenomena, which jointly complicate geometric reconstruction and semantic scene understanding. Despite growing interest in SPAD-based sensing, existing studies are largely limited to simulated data or small-scale controlled captures. As a result, systematic evaluation of real-world single photon perception across depth estimation, multi-view reconstruction, and 3D semantic understanding remains underexplored. To bridge this gap, we introduce SP-TransientBench (STB), a real-captured multi-task benchmark for single photon perception. SP-TransientBenc comprises 10 diverse scenes and 10,297 views captured using a solid-state single-photon LiDAR at $256\times192$ resolution. Each view provides full time-of-flight histograms with multi-return behavior,standardized metadata, and calibrated camera poses for multi-view evaluation. We further provide 13-class 3D semantic annotations for selected scenes. By providing dedicated data splits and evaluation protocols for each task, STB enables consistent and reproducible benchmarking of real-world single photon perception across multiple 3D vision problems. The dataset and code will be released upon acceptance.

17.
medRxiv (Medicine) 2026-06-12

Room-Specialized Mixture-of-Experts for In-Home ADL Recognition with Ambient Sensors

Monitoring activities of daily living (ADLs) in the home is a promising approach for tracking dementia progression in older adults. While ambient sensor-based ADL systems are well-studied, most existing ADL recognition systems rely on globally trained models that ignore the spatial organization of in-home activities. In real deployments, where training data are sparse and highly home-specific, global transformer models may fail to capture room-dependent behavioral structure. We propose a deterministic Mixture of Experts (MoE) architecture for in-home ADL recognition, in which each expert is a compact transformer specialized to one room of the home (bedroom, kitchen, bathroom, living area). Input segments are routed using a deterministic gating strategy based on room-level motion activity and time-of-day priors for sleep-related behaviors. Unlike learned routing networks, the proposed gate encodes domain knowledge about where ADLs are likely to occur, reducing model complexity under limited per-home training data. By decomposing ADL recognition into room-specific activity spaces, the proposed architecture reduces competition between dominant and low-frequency activities under highly imbalanced residential data. We evaluated the system on data collected via low-cost ambient sensors (motion, light, temperature, humidity) and Raspberry Pi edge devices across five homes, with ground-truth ADL labels provided by participants and caregivers. Across the five homes, the proposed MoE consistently outperformed global transformer, 1D CNN, and Random Forest baselines, achieving macro-F1 scores ranging from 0.60 to 0.88, highlighting the importance of home-specific modeling in real-world deployments. These findings suggest that room-aware expert specialization may provide a practical and interpretable strategy for low-data ADL recognition in real-world residential environments.

18.
arXiv (CS.CL) 2026-06-17

Precision Is Not Faithfulness: Coverage-Aware Evaluation of Grounded Generation with a Complete Oracle

Reference-free faithfulness metrics verify each atomic claim a model makes against ground truth, and are increasingly used to evaluate grounded generation. We show they share a blind spot: they measure only precision – are the stated claims supported? – and therefore reward abstention, since a model can score near-perfect faithfulness by saying almost nothing. We make this measurable using Formula 1 telemetry, a domain where strategic ground truth is derived deterministically and, crucially, completely: for each decision we know the full set of facts that mattered. This completeness – absent in open-domain faithfulness benchmarks – lets us measure recall (coverage of the relevant facts) exactly, alongside precision. On a multilingual (EN/ES/PT) benchmark of 7,253 decision instances spanning 157 races, the most precise frontier model covers under half of the relevant facts and ranks last by F1, so requiring coverage reorders the systems; the same effect reappears in a second complete-oracle domain (NOAA weather forecasts). Fine-tuning small models (1B-7B) on the complete oracle closes the precision-recall gap entirely (F1 ~0.98), beating every zero-shot frontier system regardless of scale. We pair faithfulness with coverage into a single score, validate the metric (controlled perturbation; agreement across a model-free regex extractor and a cross-family LLM extractor, system-level Spearman 1.0), and give a verifier-guided generation method that improves precision and recall without references. We release the benchmark, structured annotations, metric, baselines, and an interactive demo.

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

MortarBench: Evaluating Mortgage Loan Origination Agents

arXiv:2606.19416v1 Announce Type: new Abstract: Loan origination is the process by which a lender creates a new loan, from application and underwriting through approval and funding. This process serves a critical role in evaluating the eligibility and level of risk posed by an applicant. Recently, firms have begun using mortgage loan agents to augment human loan officers, despite a lack of any public benchmark. To fill this gap, we present MortarBench, a loan origination agent benchmark. MortarBench uses a financial data synthesis and mutation pipeline to generate examples with broad edge case coverage that match real-world distributions and questions. We find that state-of-the-art large language models (LLMs) perform poorly, with closed-source models achieving at most 77.1\% exact match accuracy. We also discover systematic biases in LLM perception of foreignness related to non-English names. Noting these weaknesses, we introduce CRIT, a confidence calibration framework. Our method increases accuracy to 80.5\% while improving risk management steering and reducing bias.

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

Interpretable and Verifiable Hardware Generation with LLM-Driven Stepwise Refinement

arXiv:2606.19387v1 Announce Type: cross Abstract: Large language models (LLMs) have achieved remarkable success in software development. However, they are susceptible to hallucinations, meaning that they can introduce subtle semantic and logical errors. Due to the high stakes in chip design and manufacturing, hardware engineers are still reluctant to rely on LLMs for register-transfer level (RTL) generation. In this paper, we propose a hardware generation framework that combines the creativity and broad knowledge of LLMs with the explainability and mathematical rigor of formal methods. Specifically, we devise a set of transformation rules that cover various design decisions and hardware features. By iteratively applying these rules, an LLM agent can convert a design specification into an RTL program with guaranteed correctness. Experimental results demonstrate the effectiveness and efficiency of the framework.

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

Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows

arXiv:2606.11574v1 Announce Type: new Abstract: In many materials and product design problems, desirable candidates exhibit properties that fall within an acceptable range rather than achieve a single optimum. Recovering multiple, distinct solutions that satisfy such specifications is also practically valuable, as some candidates may be preferred for reasons of cost, processability, or robustness that are difficult to encode directly in an objective function. Here, we develop a range-aware Bayesian optimization (BO) framework in which the acquisition function directly scores the posterior probability that a candidate satisfies a target range. The framework naturally extends to parallel pursuit of multiple distinct specifications over a shared candidate space. Across benchmark tasks, range-aware acquisition consistently recovers larger and more diverse sets of valid designs than standard BO baselines and recent goal-seeking methods. Its utility is further demonstrated in two practically motivated design case studies involving optimizing reaction conditions for polymer synthesis and sequence-defined oligomer discovery for prescribed optical absorption bands, supported by quantum chemical calculations. These results suggest that range-aware BO can provide a practical and sample-efficient foundation for specification-driven design, particularly when design flexibility and solution diversity are important considerations.

22.
arXiv (CS.AI) 2026-06-17

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

作者:

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

23.
PLOS Computational Biology 2026-06-11

Catecholamine precursor modulation of human exploration: Evidence from a large gender-balanced sample

by Angela Mariele Brands, Kilian Knauth, David Mathar, Tim Roedder, Kerstin Lisner, Jan Peters The catecholamine precursor Tyrosine has been linked to improved cognitive performance, but investigations into decision-making and reinforcement learning processes known to be under catecholamine control are sparse. We examined the impact of a single dose of Tyrosine (2g) on reinforcement learning and exploration in a large (n = 63) gender-balanced sample in a within-subjects preregistered study. Reinforcement learning performance was significantly improved under Tyrosine. Based on previous work, we preregistered the hypotheses that Tyrosine would reduce directed exploration, response times, and physiological arousal. However, neither response times nor physiological arousal revealed the predicted reductions. Computational modelling using an established pre-registered reinforcement learning model revealed that the performance improvement under Tyrosine was due to an increase value-driven exploitation, without affecting directed exploration. Non-preregistered modelling analyses then revealed that accounting for higher-order perseveration substantially improved model fit, and substantiated the observation of increased value-driven exploitation under Tyrosine. Furthermore, it revealed reliable reductions in directed exploration and value-independent perseveration under Tyrosine. Tyrosine thus improved reinforcement learning performance by stabilizing choice patterns in the service of optimizing reward accumulation, modulating several computational mechanisms thought to be under catecholamine control.

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

Distribution Alignment for One-Shot Federated Learning via Optimal Transport

arXiv:2606.16655v1 Announce Type: new Abstract: One-Shot Federated Learning (OSFL) addresses extreme communication regimes in which clients interact with the server only once, amplifying the impact of heterogeneous client data distributions. In particular, the interaction of domain shift and label shift across clients induces misaligned feature representations that cannot be corrected through iterative optimization. Existing OSFL methods rely on distillation, server-side generation or ensemble-based aggregation, but assume aligned representations or address domain and label shift separately. We introduce SLOT-Align (Single-round, Learning-free Optimal Transport Alignment), a geometry-aware feature harmonization framework for OSFL. SLOT-Align uses a shared frozen encoder to extract compact feature statistics, constructs a global reference via Bures-Wasserstein barycenters, and aligns local representations using closed-form geodesic optimal transport maps. The method is computationally efficient and can be combined with existing OSFL pipelines relying on frozen encoders without modifying their training procedures. Extensive experiments across multiple benchmarks, pretrained backbones, and OSFL methods show that SLOT-Align consistently improves accuracy and robustness under joint domain and label shift.

25.
arXiv (CS.LG) 2026-06-19

Optimal Deterministic Multicalibration and Omniprediction

arXiv:2606.20557v1 Announce Type: new Abstract: A model is multicalibrated on a collection of group weights $G$ if it is calibrated – i.e. unbiased even conditional on its prediction – not just overall, but also after reweighting contexts by each $g \in G$. It is a useful property for many downstream applications and is a basic desideratum of trustworthy machine learning. Before this work, all predictors known to attain the minimax-optimal $\widetilde O(\varepsilon^{-3})$ sample complexity rate for $\varepsilon$-multicalibration were randomized, while deterministic predictors were known only with substantially worse sample complexity. Whether randomization is necessary for optimal sample complexity in multicalibration was explicitly asked by [CLNR26] and implicitly in several prior works. We resolve this open problem by giving a minimax-optimal multicalibration algorithm that outputs a deterministic predictor. We then generalize the algorithm to produce optimal deterministic predictors that satisfy outcome indistinguishability (OI) with respect to finite or finitely covered collections of tests. As an application, this also gives deterministic omnipredictors and panpredictors with optimal sample complexity, resolving open problems posed by [OKK25] and [BHHLZ25].