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01.
PLOS Computational Biology 2026-06-01

On real-time calibrated prediction for complex model-based decision support in pandemics: Part 2

by Trevelyan J. McKinley, Daniel B. Williamson, Xiaoyu Xiong, James M. Salter, Robert Challen, Leon Danon, Ben Youngman, Doug McNeall Calibration of complex stochastic infectious disease models is challenging. These often have high-dimensional input and output spaces, with the models exhibiting complex, non-linear dynamics. Coupled with a paucity of necessary data, this results in a large number of non-ignorable hidden states that must be handled by the inference routine. Likelihood-based approaches to this missing data problem are very flexible, but challenging to scale, due to having to monitor and update these hidden states. Methods based on simulating the hidden states directly from the model-of-interest have an advantage that they are often more straightforward to code, and thus are easier to implement and adapt in real-time. However, these often require evaluating very large numbers of simulations, rendering them infeasible for many large-scale problems. We present a framework for using emulation-based methods to calibrate a large-scale, stochastic, age-structured, spatial meta-population model of COVID-19 transmission in England and Wales. By embedding a model discrepancy process into the simulation model, and combining this with particle filtering, we show that it is possible to calibrate complex models to high-dimensional data by emulating the log-likelihood surface instead of individual data points. The use of embedded model discrepancy also helps to alleviate other key challenges, such as the introduction of infection across space and time. We conclude with a discussion of major challenges remaining and key areas for future work.

02.
medRxiv (Medicine) 2026-06-22

Clinical-grade Cuffless Blood Pressure Monitoring via Deep-tissue Diffuse Speckle Pulsatile Flowmetry

Blood pressure (BP) is a vital sign which is measured to diagnose and manage hypertension. However, current methods to measure BP use inflatable cuffs which cause discomfort and limit the frequency at which measurements can be made, or intra-arterial catheters which are invasive and pose infection risks. Here, we propose and evaluate the use of Diffuse Speckle Pulsatile Flowmetry (DSPF) as a cuffless BP measurement method to address these limitations. DSPF is a laser speckle-based technique which simultaneously records blood flow rate and blood volume (i.e. photoplethysmography or PPG) signals from relatively deep vascular tissue. Using information from these signals, we studied DSPFs effectiveness in measuring systolic BP (SBP) and diastolic BP (DBP) through an outpatient study in which 133 patients were recruited, and in measuring beat-to-beat BP waveforms through an inpatient study in which two patients were recruited. In the outpatient study, the DSPF method was able to achieve mean absolute errors (MAEs) of 4.17 mmHg and 2.42 mmHg for SBP and DBP respectively compared to conventional cuff-based methods. It was also able to fulfil the requirements of the AAMI/ESH/ISO 81060-2:2018 standard for BP measurement devices and attain an "A" grade according to the British Hypertension Society grading scheme. For the inpatient study, it produced BP waveforms which had MAEs of 2.35 mmHg and 3.06 mmHg compared to arterial-line measurements for the two patients, respectively. Compared to PPG which has been studied more extensively as a cuffless BP measurement method, we found through ablation studies that DSPF was able to reach significantly lower MAEs and hence better accuracies. DSPF augments the performance of PPG-only methods by leveraging additional information from the blood flow rate signal, and we therefore find it to be a superior cuffless BP measurement method which can potentially be used in outpatient, inpatient, and remote settings.

03.
arXiv (quant-ph) 2026-06-19

Efficient classical representation and quantum state preparation of complete active space wavefunctions

作者:

arXiv:2606.19457v1 Announce Type: new Abstract: Quantum computers promise to solve the electronic structure problem for a large class of molecules. However, the performance of relevant quantum algorithms hinges on preparing initial states with substantial overlap with the target eigenvector. For classically challenging molecules with strong electron correlation, starting from multi-reference states, such as complete active space (CAS) wavefunctions is necessary. Unfortunately, the most advanced state preparation protocols applied to such states result in a gate complexity that scales exponentially with the active space size $d$. In fact, even encoding a CAS state classically is traditionally believed to be intractable for chemically relevant systems. Here, we draw insights from the recently introduced Quantum Paldus Transform (QPT) to show that there exists an efficient classical representation of CAS states and to design a new state preparation routine outperforming previous ones. The QPT represents a transformation from the Fock basis to a friendlier symmetry-adapted basis. Our main contribution consists in showing that CAS states expanded in this basis can efficiently be represented as a matrix product state (MPS) with a bond dimension scaling as $O(d^2)$. One can then efficiently load the MPS on a quantum computer and use the inverse QPT to transform the state to the Fock basis. Moreover, our method can easily be extended to the efficient preparation of CAS states in first quantisation with similar complexity. Crucially, we demonstrate that the complexity of both state preparation protocols only grows polynomially as $O(d^3)$ , which constitutes to the best of our knowledge an exponential improvement over the state of the art.

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

Question-Aware Evidence Ledgers for Video Relational Reasoning

The VRR-QA challenge evaluates visual relational reasoning in videos, where answers often depend on implicit spatial relations, event boundaries, target identity, and dialogue context rather than a single salient frame. We present a test-time reasoning pipeline built around a strong GPT-5.5 video QA solver and a set of question-aware evidence ledgers. The initial solver answers each question from a uniform video representation, while routed ledgers are prompted to make the required targets, count units, reference frames, and temporal or spatial scope explicit for counting, spatial, endpoint, viewpoint, and dialogue reasoning. External tools such as open-vocabulary detection, depth cues, pair crops, ASR, and scene-graph ledgers are used only as evidence sources. A conservative gate keeps the current answer unless independent evidence uniquely supports a different option. The final evidence-gated pipeline achieves 92.95% overall accuracy and 93.79% macro accuracy on the challenge test split.

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

Spectral Analysis of Molecular Features: When Richer Features Do Not Guarantee Better Generalization

arXiv:2510.14217v2 Announce Type: replace Abstract: The spectral properties of feature embeddings offer critical insights into model generalization and representation quality. While deep learning models are widely used for molecular property prediction, kernel methods remain competitive in low-data regimes, yet their spectral behavior is largely unexplored. We present the first comprehensive spectral analysis of kernel ridge regression across diverse representations-including molecular fingerprints (ECFP), pretrained transformers, graph neural networks, and 3D descriptors-evaluated on QM9 and 3 MoleculeNet benchmarks. Surprisingly, richer spectral features do not consistently yield better generalization performance, contradicting common representation heuristics used in self-supervised learning (SSL). Across 4 spectral metrics, only ECFP-based kernels show a strictly positive correlation with performance. Transformer and global 3D representations exhibit mixed behavior, whereas local 3D representations show consistently negative correlations. Truncation analysis further emphasizes this disparity: for local 3D representations on thermodynamic targets, fewer than 2\% of eigenvalues (and occasionally as few as 0.02\%) are needed to recover 95\% of performance, whereas ECFP and transformer kernels require significantly more. By demonstrating a strong dependence on both task and representation, our results challenge the heuristic that richer spectra inherently improve generalization, providing new guidance for evaluating representations in SSL and in label-limited scientific tasks.

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

COGNITION: From Evaluation to Defense against Multimodal LLM CAPTCHA Solvers

arXiv:2512.02318v4 Announce Type: replace-cross Abstract: This paper studies how multimodal large language models (MLLMs) undermine the security guarantees of visual CAPTCHA. We identify the attack surface where an adversary can cheaply automate CAPTCHA solving using off-the-shelf models. We evaluate 7 representative MLLMs on 18 real-world CAPTCHA task types, measuring single-shot accuracy, success under limited retries, end-to-end latency, and per-solve cost. We further validate our findings through a supplemental external dataset and an adaptive-attacker setting with session memory, while also analyzing the impact of task-specific prompt engineering and few-shot demonstrations on solver effectiveness. We reveal that MLLMs can reliably solve recognition-oriented and low-interaction CAPTCHA tasks at human-like cost and latency, whereas tasks requiring fine-grained localization, multi-step spatial reasoning, or cross-frame consistency remain significantly harder for current models. By examining the reasoning traces of such MLLMs, we investigate the underlying mechanisms of why models succeed/fail on specific CAPTCHA puzzles and use these insights to derive defense-oriented guidelines for selecting and strengthening CAPTCHA tasks. To validate these principles, we present a proof-of-concept by hardening a vulnerable CAPTCHA type using our guidelines. We demonstrate that incorporating fine-grained localization and implicit counting reduces the success rate of state-of-the-art MLLMs from over 95\% to 0\%, confirming that structural changes can effectively mitigate the threat. We conclude by emphasizing the urgent need for CAPTCHA redesign as MLLM capabilities increasingly threaten existing defenses. Code Availability (https://doi.org/10.5281/zenodo.20406852).

07.
arXiv (quant-ph) 2026-06-15

Digital programming of spin correlations in a fermionic lattice quantum simulator

arXiv:2606.13772v1 Announce Type: cross Abstract: Analog quantum simulation provides a highly controlled platform to study diverse quantum many-body phenomena. However, current methods for state initialisation are limited to thermal ensembles or uncorrelated product states. Here we present a hybrid approach that complements analog preparation with a digital quantum-gate protocol. This approach enables the engineering of target states with specific, long-range spin-correlations from the same initial resource state. By applying collisional gates to adiabatically prepared and filtered four-fermion singlet chains, we program diverse spin-correlation patterns, including that of a Heisenberg chain. We measure the spin correlations using a sequence of quantum gates followed by singlet-pair measurements. Our method paves the way to the targeted preparation of strongly correlated states of matter.

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

MixSD: Mixed Contextual Self-Distillation for Knowledge Injection

Supervised fine-tuning (SFT) is widely used to inject new knowledge into language models, but it often degrades pretrained capabilities such as reasoning and general-domain performance. We argue this forgetting arises because fine-tuning targets from humans or external systems diverge from the model's autoregressive distribution, forcing the optimizer to imitate low-probability token sequences. To address this problem, we propose MixSD, a simple external-teacher-free method for distribution-aligned knowledge injection. Instead of training on fixed targets, MixSD constructs supervision dynamically by mixing tokens from two conditionals of the base model itself: an expert conditional that observes the injected fact in context, and a naive conditional that reflects the model's original prior. The resulting supervision sequences preserve the factual learning signal while remaining substantially closer to the base model's distribution. We evaluate MixSD on two synthetic corpora that we construct to study factual recall and arithmetic function acquisition in a controlled setting, together with established benchmarks for open-domain factual question answering and knowledge editing. Across multiple model scales and settings, MixSD consistently achieves a better memorization-retention trade-off compared to SFT and on-policy self distillation baselines, retaining up to 100% of the base model's held-out capability while maintaining near-perfect training accuracy, whereas standard SFT retains as little as 1%. We further show that MixSD produces substantially lower-NLL supervision targets under the base model and reduces harmful movement along Fisher-sensitive parameter directions. These results suggest that aligning supervision with the model's native generation distribution is a simple and effective principle for knowledge injection that mitigates catastrophic forgetting.

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

Top-Theta Attention: Sparsifying Transformers by Compensated Thresholding

We present Top-Theta (Top-$\theta$) Attention, a training-free method for sparsifying transformer attention during inference. Our key insight is that static, per-head thresholds can be calibrated to retain the desired constant number of significant elements per attention row. This approach enables content-based sparsity without retraining, and it remains robust across data domains. We further introduce compensation techniques to preserve accuracy under aggressive sparsification, establishing attention thresholding as a practical and principled alternative to top-k attention. We provide extensive evaluation on natural language processing tasks, showing that Top-$\theta$ achieves 3-10x reduction in V-cache usage and up to 10x fewer attention elements during inference while degrading no more than 1% in accuracy.

10.
arXiv (CS.CV) 2026-06-19

OncoReg: Medical Image Registration for Oncological Challenges

In modern cancer research, the vast volume of medical data generated is often underutilised due to challenges related to patient privacy. The OncoReg Challenge addresses this issue by enabling researchers to develop and validate image registration methods through a two-phase framework that ensures patient privacy while fostering the development of more generalisable AI models. Phase one involves working with a publicly available dataset, while phase two focuses on training models on a private dataset within secure hospital networks. OncoReg builds upon the foundation established by the Learn2Reg Challenge by incorporating the registration of interventional cone-beam computed tomography with standard planning fan-beam CT images in radiotherapy. Accurate image registration is crucial in oncology, particularly for dynamic treatment adjustments in image-guided radiotherapy, where precise alignment is necessary to minimise radiation exposure to healthy tissues while effectively targeting tumours. This work details the methodology and data behind the OncoReg Challenge and provides a comprehensive analysis of the competition entries and results. Findings reveal that feature extraction plays a pivotal role in this registration task. A new method emerging from this challenge demonstrated its versatility, while established approaches continue to perform comparably to newer techniques. Both deep learning and classical approaches still play significant roles in image registration, with the combination of methods, particularly in feature extraction, proving most effective.

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

How to Detect and Measure the AI Dangers to Democracy

arXiv:2606.16054v1 Announce Type: cross Abstract: Research on artificial intelligence and democracy has grown quickly over the last decade. A shared conclusion in this literature is that AI does not create new democratic problems so much as it makes old ones worse. We now see this across information ecosystems, in elections, and in public administration. However, despite growing evidence, we lack a clear way to prioritize risks in this area, compare them across domains, and identify where democratic control is most likely to break down. So, our problem is: How can we systematize the problems that AI systems pose to democratic processes? This paper argues that principal agent theory may fit the task. In many phases of democratic systems, principals delegate key functions to AI systems and their providers without really being able to monitor how these systems operate or the outputs they produce. Treating AI as a delegation problem helps identify accountability gaps and other governance failures. Most importantly, as we shall illustrate, it provides metrics for empirical assessments of AI impact on democracy. As a second analytical element, we draw on the NIST AI Risk Management Framework and its seven characteristics of trustworthy AI, which supply substantive criteria for evaluating delegated tasks. Operationalized across the three domains through measurable indicators and domain specific trustworthiness criteria, we propose an analytical framework that centers on institutional assessability as the central condition for democratic control over AI. However, we stress that how severe a harm is, and how much risk is acceptable, are evaluative judgments that current methodologies neither acknowledge nor operationalize. This becomes acute when such evaluative judgments are (silently) delegated to private vendors. We identify this as a strong limitation left for future work.

12.
arXiv (CS.CV) 2026-06-15

QualiaNet: An Experience-Before-Inference Network

作者:

Human 3D vision involves two distinct stages: an Experience Module, where stereo depth is extracted relative to fixation, and an Inference Module, where this experience is interpreted to estimate 3D scene properties. Paradoxically, although stereo vision does not provide us with absolute distance information, it nonetheless affects our inferences about distance. We propose the Inference Module exploits a natural scene statistic: near scenes produce vivid disparity gradients, while far scenes appear comparatively flat. QualiaNet implements this two-stage architecture computationally: disparity maps simulating human stereo experience are passed to a CNN trained to estimate distance. The network can recover distance from disparity gradients alone, validating this approach.

13.
medRxiv (Medicine) 2026-06-22

Generative Artificial Intelligence in Psychotherapy Practice: A Global Online Survey of Mental Health Professionals' Adoption

Background: Generative artificial intelligence (GenAI) tools, including large language model (LLM)-based platforms such as ChatGPT, Google Gemini, and Microsoft Copilot, are being adopted across healthcare settings with increasing speed. Despite the increasing popularity of GenAI, empirical data on the extent and nature of adoption by mental health clinicians in routine psychotherapy practice globally remain scarce. Objective: This study aimed to characterize current use patterns of GenAI tools among a global sample of practicing mental health professionals, including prevalence of use, specific tools employed, clinical and administrative purposes served, perceived effect on workload, and the institutional context shaping adoption (e.g., encouragement, prohibition, and training). Methods: We administered a cross-sectional online survey to a global convenience sample of licensed mental health professionals who provide psychotherapy as part of the scope of their practice (i.e., psychotherapists, psychologists, counsellors, nurses, and psychiatrists). Participants were recruited via professional networks, purposely avoiding the use of social media platforms. Within the survey, we captured GenAI use behaviors in psychotherapy contexts, and demographic and professional background data. Descriptive statistics were analyzed for all variables. Multivariate logistic regression was used to examine demographic and professional predictors of GenAI use. Results: A total of 766 mental health professionals who provide psychotherapy from 30 countries completed the survey. Of these, 54.6% (n=418) reported having purposely used at least one GenAI tool in psychotherapy clinical practice. ChatGPT was the most frequently used tool (354/418, 84.7%). The most commonly reported clinical purpose was assisting with treatment planning (175/418, 41.9%), followed by managing administrative tasks (173/418, 41.4%) and generating psychoeducational materials for clients (166/418, 39.7%). 82.8% of AI users reported that these tools reduced their overall work burden. Only 18.1% (139/766) of respondents reported institutional encouragement to use AI tools, while 81.1% (621/766) reported not having received any professional training on AI use. Predictors of AI adoption included younger age and rural practice setting. Conclusions: In this global convenience sample survey, GenAI use among mental health professionals in psychotherapy settings is widespread, concentrated in a wide variety of clinical and administrative tasks. Formal training and institutional guidance substantially lag behind current adoption patterns. These findings highlight an urgent need for evidence-based competency frameworks, regulatory clarity, and professional education to support safe and ethically informed integration of AI into clinical mental health practice.

14.
arXiv (quant-ph) 2026-06-12

Quantum Network Routing based on Surface Code Error Correction

arXiv:2606.12781v1 Announce Type: new Abstract: Quantum networks encounter unavoidable channel noises and erasure errors, presenting a huge obstacle in designing protocols that attain both high reliability and efficiency. Typically, quantum networks fall into two categories: those utilize quantum entanglements for quantum teleportation, and those directly transfer the actual quantum messages. In this paper, we present SurfNet, a quantum network that inherits the main advantages from both categories. It employs surface codes as logical qubits for encoding messages, and utilizes two parallel communication channels to fault-tolerantly transfer each surface code in a modular manner. Our approach of using surface codes can timely correct both operational and photon loss errors within the network, and the integration of the two channels within the network can greatly improve network throughput. For the implementation of SurfNet, we propose a novel network architecture, designed to better integrate surface codes into quantum networks. We also propose a novel error correction decoder, designed to fully utilize the modular characteristic of surface codes within our network. Simulation results demonstrate that SurfNet with its decoder significantly enhances the communication fidelity within quantum networks.

15.
arXiv (quant-ph) 2026-06-12

Explicit Quantum Circuit Simulation of Nonlinear 1-Dimensional Fluid with Carleman-linearized Boltzmann Method

arXiv:2606.12770v1 Announce Type: new Abstract: Quantum computation of fluid dynamics has attracted growing attention as a key application of fault-tolerant quantum computers anticipated in the coming decade, with lattice Boltzmann methods emerging as a particularly promising approach. Explicit and efficient elementary-gate-level circuit simulations, however, have so far been demonstrated only in the linear case. Here we include the leading nonlinearity through second-order Carleman linearization of the one-dimensional Boltzmann equation, and demonstrate, via explicit quantum-circuit simulation, the preparation of the final-time state using a Taylor-expansion-based ODE solver based on the quantum singular value transformation. With this construction, we analyze the gate and qubit complexities, which scale logarithmically with the grid size, the nonlinearity captured by the higher-order Carleman linearization, and the practical utility of higher-order expansions in the Taylor ODE solver. The construction provides a concrete baseline for computational cost reduction and further developments such as extensions to higher dimensions, complex geometries, and the extraction of physical quantities, towards industrially useful quantum CFD.

16.
bioRxiv (Bioinfo) 2026-06-18

A Two-Stage Interpretable Framework for Predicting Plant-Derived Small RNA Targets on Human 3'UTRs

作者:

Can plant-derived small RNAs target human mRNA 3'UTRs via complementary base pairing and produce experimentally detectable regulatory effects? This question concerns not only the fundamental feasibility of cross-kingdom RNA regulation but also the technological pathway for screening plant-derived active small nucleic acids. Existing miRNA target prediction tools are predominantly designed for endogenous miRNA-mRNA systems, exhibiting notable limitations when applied to cross-species small RNA inputs and small-sample wet-lab experimental adaptation. In this study, we developed a two-layer prediction framework, MetaLulu-AI. The first layer builds upon publicly available human miRNA-mRNA 3'UTR interaction data, utilizing XGBoost to learn foundational binding rules on human 3'UTRs based on 41 interpretable computational features, including seed region pairing types, local context sequence composition, site positioning, and RNA secondary structures. The second layer is tailored to the experimental system of plant-derived small RNAs and human target genes. It introduces 40 experimental samples using significant changes in endogenous protein expression as the regulatory standard (determined by Western blot or ELISA 48 hours post-transfection of small RNAs via Lipo3000). Using 52-dimensional computational features and the optimal transcript scores from the first layer as inputs, this layer employs TabPFN for experimental label adaptation. The first-layer dataset consists of 38,752 training samples, 5,536 validation samples, and 11,073 testing samples (totaling 55,361), with a positive-to-negative sample ratio of approximately 1:5.4. On the randomly split test set, the model achieved an AUC of 0.9686, a recall of 0.8523, a precision of 0.8080, and an accuracy of 0.9452 (at a decision threshold of 0.4797). Group-based splitting revealed that the model maintains high discriminative power for unseen genes (AUC = 0.9541), though its generalization ability for completely unseen miRNAs decreases (AUC = 0.7390). For the 40 experimental samples in the second layer, the TabPFN model achieved an average AUC of 0.7406 {+/-} 0.092 across ten repeated 70/30 random splits, outperforming the baseline of directly using the first-layer scores (0.3563 {+/-} 0.149); the average AUC in a 5-fold cross-validation was 0.770 {+/-} 0.177. SHAP analysis demonstrated a clear divergence in the discriminative basis of the two models: the first layer relies more heavily on the thermodynamics of the small RNA itself and the quality of canonical seed sites, whereas the second layer focuses more on the local UTR environment and statistical site features. Although the current second-layer results are constrained by sample size and gene coverage, this framework serves as a preliminary observation of the adaptation mechanism for cross-kingdom regulation experiments, and motivating future large-scale validation. Under stricter leave-one-gene-out and leave-one-small-RNA-out evaluation, the adapter exceeded the first-layer score baseline but only matched the majority-class baseline, underscoring that entity-level generalization is not yet established.

17.
arXiv (CS.LG) 2026-06-12

Fourier Multi-Component and Multi-Layer Neural Networks: Unlocking High-Frequency Potential

arXiv:2502.18959v3 Announce Type: replace Abstract: The architecture of a neural network and the choice of its activation function are both fundamental to its performance. Equally important is ensuring that these two elements are well matched, as their alignment is key to effective representation and learning. In this paper, we introduce the Fourier Multi-Component and Multi-Layer Neural Network (FMMNN), a model that combines sine-type activations with the multi-component and multi-layer structure of MMNNs. In an FMMNN, each component is represented as a trainable linear combination of fixed random sine-type basis functions, while multi-layer composition generates more complex and adaptive high-frequency features. We establish that FMMNNs retain exponential expressive power for function approximation even under a low-rank architectural structure. We also analyze the optimization landscape of FMMNNs and find it to be substantially more favorable than that of standard fully connected neural networks, especially for high-frequency targets. In addition, we propose a scaled random initialization method for the first-layer weights in FMMNNs, which accelerates training and improves final performance when sufficient samples are available. Extensive numerical experiments support our theoretical insights, showing that FMMNNs achieve strong accuracy and favorable convergence behavior on oscillatory function-approximation benchmarks.

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

From Frames to Temporal Graphs: In-Context Egocentric Action Recognition with Vision-Language Models

Action reasoning in egocentric video requires capturing fine-grained transitions of hand-object interactions, a task where general-purpose Vision-Language Models (VLMs) often struggle when operating directly on raw pixels. We propose to decouple visual perception from symbolic reasoning by converting videos into Temporal Action Graphs. In a multi-stage prompting pipeline, we first generate dense natural language narratives over short temporal windows as a semantic bottleneck, then formalize them into structured, open-vocabulary graph representations. On the EGTEA and Epic-Kitchens-100 datasets, the symbolic representation unlocks efficient in-context learning: few-shot graph demonstrations yield substantial accuracy gains over zero-shot frame and graph-based inference alike. Even in the zero-shot setting, graph-based reasoning remains competitive with pixel-based inference despite potential pretraining contamination favoring the latter. Across 11 open-weight VLMs from 6 model families ranging from 2B to 235B parameters, our findings indicate that current VLMs are more effective as symbolic reasoners than as direct visual observers. By projecting video into the language domain, we provide a scalable, fine-tuning-free alternative to end-to-end approaches that better leverages these models' latent reasoning strengths. The code will be made public.

19.
arXiv (quant-ph) 2026-06-12

Matrix phase-space representations for quantum symmetries

arXiv:2606.12769v1 Announce Type: new Abstract: We introduce a general phase-space representation that includes global quantum symmetries in the basis expansion. This method, called matrix phase-space, projects the basis onto a reduced Hilbert space, which can greatly reduce sampling errors of many-body quantum simulations and unifies several previous phase-space methods. The purpose of this paper is to provide detailed proofs of basic theorems and operator identities. We also treat several different types of symmetries. To illustrate the benefits of matrix phase-space methods, we give a detailed derivation of a recent application to the topical problem of verifying the outputs of Gaussian boson sampling (GBS) quantum computers with photon number resolving detectors. This has exponential complexity, and using parity symmetry reduces sampling errors by very large factors relative to earlier methods.

20.
arXiv (CS.LG) 2026-06-16

Unlocking Latent Dimensions: Exploring Representations of Large-Scale X-ray Scattering Data using Variational Autoencoders

arXiv:2606.14999v1 Announce Type: new Abstract: Scientific user facilities generate X-ray scattering data faster than traditional workflows can process them. We address this challenge across two settings, offline dataset exploration and live on-the-fly analysis. We train a domain-specific attention-based Convolutional Variational Autoencoder (C-VAE) on 1.5 million X-ray scattering images to learn low-dimensional representations capturing structural variation across diverse experimental conditions. The learned latent space reveals well-organized clusters and smooth trajectories reflecting experimental progression. It further supports controlled synthetic scattering image generation across diverse structural states. When deployed without retraining, the model organizes time-resolved film formation experiments at two synchrotron facilities into interpretable latent structures. Benchmarking against DINOv3 (ViT-7B), a general-purpose vision foundation model, demonstrates that domain-specific training yields more interpretable latent organization for scattering data. Both workflows are integrated within Latent Space Explorer, a component of the MLExchange platform, supporting interactive structural exploration across archived datasets and live experiments.

21.
arXiv (CS.AI) 2026-06-18

Scalable Batch Bayesian Optimization Via Subspace Acquisition Functions

arXiv:2411.16206v3 Announce Type: replace-cross Abstract: Extending Bayesian optimization to batch evaluation can enable the designer to make the most use of parallel computing technology. However, most of current batch approaches do not scale well with the batch size. That is, their optimization efficiencies often deteriorate as the batch size increases. To address this issue, we propose a simple and efficient approach to extend Bayesian optimization to large-scale batch evaluation in this work. Different from existing batch approaches, the idea of the new approach is to draw a batch of axis-aligned subspaces of the original problem and select one point from each subspace using existing acquisition functions. Numerical experiments show that our proposed approach speedups the convergence significantly when compared with the sequential Bayesian optimization algorithm, and performs very competitively when compared with ten batch Bayesian optimization algorithms. The implementation of our proposed approach is available at https://github.com/zhandawei/SubSpace_Acquisition_Functions.

22.
arXiv (CS.LG) 2026-06-19

SEAGAN: domain-Specific and Edge-Aware Graph Attention Network for Dynamic Plant Processes

arXiv:2606.19623v1 Announce Type: new Abstract: Graph neural networks (GNNs) provide a flexible framework for learning from scientific data linked through physical, biological, or functional relationships. One promising domain is plant physiology, where measured responses often arise from multiple interacting processes whose exact separation remains difficult even with manual intervention. In plant physiology, a key example is the A-Ci curve, which relates net CO2 assimilation rate (Anet) to leaf intercellular CO2 concentration (Ci) and is used to estimate photosynthetic parameters in leaf and crop-canopy models. However, reliable estimation requires identifying the active biochemical limitation state at each curve point, which remains a major source of uncertainty. Here, we formulate limitation-state identification along A-Ci curves as a graph-based node classification problem, with curve points as nodes. Domain-specific graph representations are created using distance-based k-nearest-neighbor (kNN) and auxiliary-signal-guided (ASG) connectivity, with edge attributes encoding pairwise relations. The framework was evaluated against conventional learning baselines, graph-based architectures, and an automated fitting-based benchmark. Results on a large synthetic dataset with known ground-truth limitation states show that graph-based models improve classification, particularly near biochemical transition regions. The best-performing configuration, SEAGAN (domain-Specific and Edge-Aware Graph Attention Network for Dynamic Plant Processes), integrates process-aware node features, edge attributes, kNN connectivity, and graph attention with weighted cross-entropy loss, achieving an F1-score of 0.857 and an accuracy of 0.882. The results show that representing A-Ci curves as graphs improves biochemical limitation-state analysis, with edge-aware attention over local kNN neighborhoods providing the most effective strategy.

23.
arXiv (CS.CV) 2026-06-19

Training-Free Metrics for Synthetic Object Detection Data: A Proxy for Detector Performance

With the recent advent of image generative models, synthetic data are increasingly being used to supplement limited real datasets for training computer vision models. However, not all synthetic datasets improve performance equally, and their effectiveness can only be assessed by training a downstream model, which is computationally expensive and time-consuming. This problem is pronounced in the task of object detection, where the required annotations are much more dense due to bounding boxes. In this paper, we propose a pre-computable metric family, dubbed Conditional-Composition Domain Match (CCDM), which serves as a proxy for the relative utility of candidate synthetic training sets for downstream detection. Experiments on the VisDrone-DET dataset show that the CCDM metric families achieve a Spearman correlation of 1.0 with the downstream performance of YOLOv8, clearly outperforming existing metrics for synthetic image evaluation.

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

Gen-VCoT: Generative Visual Chain-of-Thought Reasoning via Diffusion-Based RGB Intermediate Representations

Multimodal large language models (MLLMs) excel at visual reasoning but rely on text-based chain-of-thought (CoT), lacking interpretable visual intermediates. Existing methods use opaque tokens or external tools, missing key properties. We propose Gen-VCoT, a framework using expert vision models to generate RGB images as reasoning intermediates. It has three stages: visual grounding (SAM segmentation), geometric reasoning (Marigold depth maps), and semantic reasoning (Qwen2-VL integration). An adaptive router selects reasoning depth. Evaluations show Gen-VCoT improves spatial (25% better) and depth (50% better) questions, but may hurt simple factual queries. Text CoT outperforms visual intermediates on CLEVR (91.2% vs 62.5%), showing task-dependent optimal representations. Gen-VCoT establishes a new paradigm for interpretable multimodal reasoning.

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

Variational Consensus Monte Carlo for Bayesian Mixture

arXiv:2606.19643v1 Announce Type: cross Abstract: Motivated by the privacy, sensitivity and sharing limitations of health data, we present a comprehensive pipeline for inference of Bayesian mixture models within a federated learning setting, i.e. when data cannot be fully shared or pooled across compute nodes. We adopt a Consensus Monte Carlo (CMC) approach, in which an MCMC algorithm is run independently within each data silo to estimate local posterior distributions, which are then aggregated to approximate the posterior over the full data. The variational CMC approach of Rabinovich, Angelino and Jordan (2015) [1] frames the aggregation step as a variational inference problem, but their application to mixtures assumes the number of clusters and key mixture parameters to be known. Our main methodological contributions are: (i) an extension of variational CMC to over-fitted Bayesian mixture models that infer the number of clusters and all model parameters, without requiring conjugacy; (ii) novel cluster-matching algorithms suitable for cross-silo settings in which not every cluster appears in each local dataset; (iii) a number of inference strategies for the aggregation step, matched to different federated learning constraints; and (iv) guidelines for choosing among these in practice. A comprehensive simulation study validates the framework and allows us to compare to state-of-the-art federated learning alternatives. Notably, we show that when the composition of local datasets reflects the underlying clustering structure in the data, our approach can recover small clusters with greater accuracy than standard MCMC applied to the pooled data. We illustrate the framework on large-scale electronic health record data, identifying multi-morbidity patterns in a British geriatric population.