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01.
arXiv (CS.LG) 2026-06-11

Machine-learning-based multipoint optimization of fluidic injection parameters for improving nozzle performance

arXiv:2409.12707v2 Announce Type: replace-cross Abstract: Fluidic injection offers a promising solution to improve the performance of the overexpanded single expansion ramp nozzles (SERNs) during vehicle acceleration. However, determining the injection parameters that yield the best overall performance across multiple nozzle operating conditions remains a challenge. The gradient-based optimization method requires gradients of injection parameters at each design point, which can lead to high computational costs when using computational fluid dynamics (CFD) simulations. This paper uses a pretrained neural network to replace CFD during optimization, enabling quick calculation of the nozzle flow field at multiple design points. Considering the physical characteristics of the nozzle flow field, a prior-based prediction strategy is adopted to enhance the model's accuracy. In addition, the neural network's back-propagation algorithm computes gradients quickly by running the computation only once, thereby greatly reducing gradient computation time compared to the finite difference method. As a test case, the average nozzle thrust coefficient of an SERN at seven design points is optimized, resulting in a 1.14\% improvement. The time cost is greatly reduced compared with traditional optimization methods, even when the time required to establish the training database is included.

02.
arXiv (CS.CL) 2026-06-18

Which Sections of a Research Paper Best Reveal Its Research Methods? Evidence from Library and Information Science

Research methods are essential carriers of knowledge contribution in academic papers. Automatic multi-label classification of research methods can support knowledge services such as method retrieval, review generation, and research intelligence analysis. While existing studies primarily rely on titles and abstracts, abstracts often provide only limited methodological information, whereas utilizing full-text content faces challenges related to excessive length and information redundancy. Therefore, this paper proposes a segment combination strategy by partitioning the full-text content according to its physical postion. Using an annotated corpus of 1,954 full-text articles from three representative journals in Library and Information Science (JASIST, LISR, and JDoc), we evaluate the classification performance of various segments and their combinations across multiple models. Experimental results indicate that methodological information is distributed unevenly within the full-text content, with the middle-to-late and final segments exhibiting greater discriminative power. Furthermore, integrating bibliographic metadata with cross-segment combination strategies effectively enhances classification performance.

03.
arXiv (CS.CL) 2026-06-19

S2D2: Fast Decoding for Diffusion LLMs via Training-Free Self-Speculation

Block-diffusion language models offer a promising path toward faster-than-autoregressive generation by combining block-wise autoregressive decoding with within-block parallel denoising. However, in the few-step regime needed for practical acceleration, standard confidence-thresholded decoding is often brittle: aggressive thresholds hurt quality, while conservative thresholds require unnecessary denoising steps. Existing approaches that address this issue either require additional training or incur extra test-time compute. We present S2D2, a training-free self-speculative decoding framework for block-diffusion language models. Our key observation is that a block-diffusion model becomes autoregressive when the block size is reduced to one, allowing the same pretrained model to act as both drafter and verifier. S2D2 inserts a speculative verification step into standard block-diffusion decoding and uses lightweight routing policies to decide when verification is worth its cost. This yields a hybrid decoding trajectory in which diffusion proposes tokens in parallel, while the autoregressive mode acts as a local sequence-level critic. Across three mainstream block-diffusion families, S2D2 consistently improves the accuracy-speed tradeoff over strong confidence-thresholding baselines. On SDAR, we observe up to $4.7\times$ speedup over autoregressive decoding, and up to $1.57\times$ over a tuned dynamic decoding baseline while improving accuracy by up to $4.5$ points. On LLaDA2.1-Mini, S2D2 remains complementary to built-in self-correction, including a conservative setting where it is $4.4\times$ faster than the static baseline with slightly higher accuracy.

04.
arXiv (quant-ph) 2026-06-11

Classical representation of the dynamics of quantum spin chains

Authors:

arXiv:2502.10502v3 Announce Type: replace-cross Abstract: Since the advent of quantum mechanics, classical probability interpretations have faced significant challenges. A notable issue arises with the emergence of negative probabilities when attempting to define the joint probability of non-commutative observables. In this work, we propose a resolution to this dilemma for quantum spin chains, by introducing an exact representation of their dynamics in terms of classical continuous-time Markov chains (CTMCs). These CTMCs effectively model the creation, annihilation, and propagation of pairs of classical particles and antiparticles. The quantum dynamics then emerges by averaging over various realizations of this classical process.

05.
arXiv (CS.CV) 2026-06-11

AVIS: Adaptive Test-Time Scaling for Vision-Language Models

Modern Vision-Language Models (VLMs) benefit from chain-of-thought prompting and test-time scaling, but these gains often come with prohibitive inference cost due to large visual contexts and long decoding chains. We view this cost through two coupled axes: Visual Context Scaling (VCS), which controls how much visual evidence is passed to the language model, and Visual Reasoning Scaling (VRS), which controls how much inference-time reasoning search is performed. Existing methods typically optimize one axis at a time, leaving the joint allocation of compute across these axes underexplored. We introduce Adaptive Visual Inference Scaling (AVIS), a lightweight policy that adapts both VCS and VRS per query. AVIS realizes VCS through Key Diversity Visual (KDV) pruning, a training-free $O(N)$ key-based rule for removing redundant visual tokens before prefilling, and realizes VRS through adaptive self-consistency, using a learned difficulty predictor to select the number of reasoning rollouts. AVIS is deployment-friendly and compatible with shared-prefill inference, where all rollouts reuse a single prefilling pass and KV cache. Across diverse image and video reasoning benchmarks, AVIS improves the accuracy–compute trade-off relative to VCS-only and VRS-only baselines, and remains effective on top of RL post-trained VLMs while keeping compute and latency low.

06.
medRxiv (Medicine) 2026-06-24

Who funds stroke trials in Europe? A survey of funding sources for randomised controlled stroke trials by the European Stroke Organisation Trials Alliance (ESOTA) network

Abstract Aims and scope Evidence from randomised controlled trials (RCTs) has transformed stroke care. There are no systematically collected data on the amount of public funding, critical to delivering trials, going into stroke RCTs. To understand the extent of stroke RCT funding by national and EU funding bodies across Europe, the European Stroke Organisation Trials Alliance (ESOTA) conducted a survey of its member nations. Methods This is an observational study of research funding in Europe. The ESOTA steering group sent an electronic survey to the leads of the 16 participating national networks from 14 countries. Structured survey questions included who the funding bodies were in each country, the number of RCT applications put forward for public national or EU funding, the number of successful and failed applications, and the amount of funding granted between 01/01/2022 and 31/12/2023. Results Responses were received from 13 of 14 participating countries. There was significant variation in the number of grant applications submitted by individual countries, ranging from 0-17 during the 24-month survey period. The median number of funded studies per country was 1 (IQR 3, range 0-9) representing a median success rate of 47.1 % (IQR 21.1-59.4%), with no RCTs granted joint European funding. Conclusions Our survey highlights significant inequities in stroke trial funding across Europe. Given the encouraging rate of successful applications overall, it is important for all member networks to submit proposals. This is particularly pertinent for multicentre trials, given the evolution of evidence base in stroke towards large trials, across diverse populations.

07.
arXiv (CS.AI) 2026-06-25

A Hybrid TGN-SEAL Model for Dynamic Graph Link Prediction

arXiv:2602.14239v3 Announce Type: replace-cross Abstract: Predicting links in sparse, continuously evolving networks is a central challenge in network science. Conventional heuristic methods and deep learning models, including Graph Neural Networks (GNNs), are typically designed for static graphs and thus struggle to capture temporal dependencies. Snapshot-based techniques partially address this issue but often encounter data sparsity and class imbalance, particularly in networks with transient interactions such as telecommunication call detail records (CDRs). Temporal Graph Networks (TGNs) model dynamic graphs by updating node embeddings over time; however, their predictive accuracy under sparse conditions remains limited. In this study, we improve the TGN framework by extracting enclosing subgraphs around candidate links, enabling the model to jointly learn structural and temporal information. Experiments on a sparse CDR, email, message dataset show that our approach increases average precision by at least 2% over standard TGNs, demonstrating the advantages of integrating local topology for robust link prediction in dynamic networks.

08.
arXiv (CS.LG) 2026-06-25

How Modular Is a Frontier Mixture-of-Experts? A Pre-registered Causal Test in Which Apparent Expert Modularity Mostly Dissolves

arXiv:2606.25092v1 Announce Type: new Abstract: Sparse Mixture-of-Experts (MoE) models route each token to a few of many experts, inviting the hypothesis that experts form functional modules tied to capabilities or languages. We test this causally on Command A+, a frontier open-weights MoE (218B total / 25B active; 128 experts, 8 active, +1 shared). We build a routing-mass atlas, pre-register six family-to-axis hypotheses before any intervention, and ablate each family at inference time against a size-matched random-expert null, measuring whether it selectively breaks its own axis (worst off-target effect at most one third of on-target). Crucially, we test the same families under four metrics and a held-out, independent-corpus run with bootstrap confidence intervals. Our finding is cautionary: robust functional modularity is rare and measurement-dependent. Of six pre-registered families, only one, the Arabic-language family, is a clean selective module that survives an independent corpus and a conservative statistical bar (1/6; a more permissive pre-registered point rule admits 3/6, but that count is threshold-sensitive). Every other family has a real causal effect yet fails selectivity, and its apparent modularity flips with the measurement: with the corpus, the metric, and the statistical bar. A positive control on Qwen3-30B-A3B recovers its published disjoint structure, confirming the method detects modularity when present. The verdict reproduces on the un-quantized BF16 model, ruling out a 4-bit quantization artifact. We conclude that ablation-based modularity verdicts are not safe unless the corpus, metric, and statistical bar are controlled. We release the atlas and ablation data.

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

Evaluating deep learning models for fault diagnosis of a rotating machinery with epistemic and aleatoric uncertainty

arXiv:2412.18980v2 Announce Type: replace Abstract: Uncertainty-aware deep learning (DL) models recently gained attention in fault diagnosis as a way to promote the reliable detection of faults when out-of-distribution (OOD) data arise from unseen faults (epistemic uncertainty) or the presence of noise (aleatoric uncertainty). In this paper, we present the first comprehensive comparative study of state-of-the-art uncertainty-aware DL architectures for fault diagnosis in rotating machinery, where different scenarios affected by epistemic uncertainty and different types of aleatoric uncertainty are investigated. The selected architectures include sampling by dropout, Bayesian neural networks, and deep ensembles. Moreover, to distinguish between in-distribution and OOD data in the different scenarios two uncertainty thresholds, one of which is introduced in this paper, are alternatively applied. Our empirical findings offer guidance to practitioners and researchers who have to deploy real-world uncertainty-aware fault diagnosis systems. In particular, they reveal that, in the presence of epistemic uncertainty, all DL models are capable of effectively detecting, on average, a substantial portion of OOD data across all the scenarios. However, deep ensemble models show superior performance, independently of the uncertainty threshold used for discrimination. In the presence of aleatoric uncertainty, the noise level plays an important role. Specifically, low noise levels hinder the models' ability to effectively detect OOD data. Even in this case, however, deep ensemble models exhibit a milder degradation in performance, dominating the others. These achievements, combined with their shorter inference time, make deep ensemble architectures the preferred choice.

11.
arXiv (CS.AI) 2026-06-24

Cost-Optimal Decision Diagrams for Stochastic Boolean Function Evaluation

arXiv:2606.24672v1 Announce Type: new Abstract: In many decision-making scenarios, acquiring information incurs different costs. We consider the problem of constructing a deterministic evaluation strategy that minimizes the expected cost of evaluating a propositional formula under variable costs and a probability distribution over truth assignments. We present a branch-and-bound algorithm with variable-selection heuristics, pruning, and caching. To the best of our knowledge, it is the first practical exact algorithm for this level of generality. Experiments on random instances demonstrate scalability and quantify the efficiency-quality trade-off of a greedy beam-search variant. We additionally evaluate a structured heart-disease diagnosis instance. Finally, we prove that the problem is $\#P$-hard and contained in $\mathrm{PSPACE}$.

12.
arXiv (CS.AI) 2026-06-19

Tri-Info: Generalizable, Interpretable Failure Prediction for VLA Models via Information Theory

arXiv:2606.19998v1 Announce Type: cross Abstract: Vision-Language-Action (VLA) models are increasingly deployed across diverse tasks, yet they remain black boxes whose physical interactions can cause irreversible harm, making generalizable and interpretable failure detection essential. We observe that successful and failed rollouts carry systematically different information-theoretic signatures. Building on this, we formalize VLA control as a closed-loop information pipeline and derive the Triple Information-theoretic (Tri-Info) signals that capture whether actions remain diverse, temporally consistent, and coupled to state transitions. Across six VLA models and three benchmark environments, Tri-Info matches the strongest baselines in-domain. Moreover, Tri-Info transfers across architectures, environments, and the sim-to-real gap without retraining, reaching 83\% accuracy on real-world tasks where prior detectors collapse to chance. This establishes Tri-Info as a simple yet powerful method that not only detects failures with strong cross-domain generalization, but also delivers interpretable diagnostics of the underlying failure modes.

13.
arXiv (CS.CL) 2026-06-11

Benchmarking Large Language Models for Safety Data Extraction

Accurate extraction of structured information from Safety Data Sheets (SDS) remains challenging in industrial safety due to heterogeneous document formats and the limitations of traditional rule-based methods. This study benchmarks state-of-the-art Large Language Models (LLMs) for automated SDS data extraction, comparing text-based and multimodal processing pipelines. We systematically evaluate four models: Gemini 1.5 Pro, GPT-4o, Claude 3.7 Sonnet, and Llama 3.1-70B, across three prompting strategies: zero-shot, few-shot, and chain-of-thought. The evaluation framework assessed accuracy, latency, and cost across more than 50,000 extracted data fields. Results show that text-based extraction consistently outperforms multimodal processing across all metrics. Gemini 1.5 Pro combined with a Chain-of-Thought prompt achieved the highest accuracy (84%), outperforming GPT-4o (81%) and Claude 3.7 Sonnet (79%). However, no model surpassed the 90% accuracy threshold commonly required for reliable real-world deployment. These findings indicate that general-purpose LLMs are not yet robust enough for unsupervised industrial use, though performance suggests strong potential with task-specific fine-tuning. Future research should focus on domain-adapted training, model calibration, and the integration of Human-in-the-Loop verification to ensure safety-critical reliability.

14.
arXiv (quant-ph) 2026-06-15

Implementation of two-qubit Rydberg operations on neutral Rb-87 atoms in systems with different intermediate states

arXiv:2606.13975v1 Announce Type: new Abstract: This work presents an experimental setup for implementing two-qubit operations on neutral atoms ($^{87}$Rb) with the possibility of using two different Rydberg excitation schemes. One of them uses 5P$_{1/2}$ as the intermediate level and applies the second-stage beam locally to the addressed atoms. The second scheme uses the 6P$_{3/2}$ level; in this scheme, the particles to be entangled are moved to a separate zone through which both Rydberg beams pass. The advantages and limitations of both schemes are analyzed. Based on numerical modeling performed with a Julia package developed by the authors, it is demonstrated that the spatial configuration has a greater effect on quantum-operation fidelity than the choice of intermediate level. An experimental implementation of the scheme using the 6P$_{3/2}$ level is demonstrated, making it possible to achieve a two-qubit operation fidelity of 94%.

15.
PLOS Computational Biology 2026-06-24

A new cancer progression model: From synthetic tumors to real data and back

by Daniela Volpatto, Sandro Gepiro Contaldo, Simone Pernice, Marco Beccuti, Francesca Cordero, Roberta Sirovich Intratumor heterogeneity (ITH) arises from the combined effects of genetic alterations, clonal interactions, and environmental constraints, and plays a central role in therapeutic resistance and disease progression. While ITH has been extensively documented in empirical tumor data, the scientific debate regarding the biological mechanisms underlying this heterogeneity remains complex, highlighting the need for cancer evolution models that are sufficiently flexible and sophisticated to reproduce the observed behaviors and to give insights on the unobserved ones. Here, we present a stochastic modelling framework for tumor evolution that integrates genotypic inheritance with phenotype driven functional traits and resource mediated competition. Mutational events are associated with functional capabilities such as altered proliferation, increased mutation rates, limit evasion potential or enhanced control over shared resources, allowing multiple genotypes to converge on similar phenotypes. The model explicitly tracks subclonal lineages while incorporating environmental constraints that modulate growth and competition. The framework is defined through a mathematically rigorous construction and is accompanied by an efficient simulation algorithm. To facilitate exploration and reproducibility, we provide an open-source graphical user interface that allows users to configure model parameters, run simulations, and inspect clonal genealogies and population dynamics without requiring direct interaction with the underlying code. Using this model, we illustrate how ecological feedbacks can shape clonal dynamics over time, supporting an interpretation in which early tumor growth is dominated by stochastic expansion, while later evolution increasingly reflects selection for traits that alleviate environmental constraints. Rather than constituting a new evolutionary paradigm, this behaviour demonstrates how well-documented biological patterns can emerge naturally from a unified stochastic and ecological description. Overall, our approach offers a flexible and extensible platform for investigating how chance, functional traits, and environmental interactions jointly govern tumor heterogeneity.

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

Which Pairs to Compare for LLM Post-Training?

arXiv:2606.19607v1 Announce Type: new Abstract: Preference-based post-training has become a central paradigm for aligning language models. A common data-collection strategy is to generate a small set of completions for each prompt and label the resulting comparison pairs. However, human preference labels are often much more expensive than generating additional completions, suggesting a different use of the same labeling budget: generate a larger pool of completions, but label only the most informative comparison pairs. This paper studies which pairs should be compared in preference-based post-training. We formulate comparison curation as a sampling-design problem and evaluate designs by the quality of the final policy under the preference-based post-training objective. We instantiate this framework for Direct Preference Optimization (DPO), analyzing how the choice of labeled pairs propagates through DPO training to downstream policy performance. Our main results provide matching upper and lower bounds on the post-training optimality gap of the DPO-trained policy. The bounds show that comparison selection affects downstream performance through a single design-dependent information matrix, which links label allocation to parameter estimation error and policy suboptimality. This yields an explicit optimization criterion for budgeted comparison curation and motivates practical sampling designs for selecting informative pairs from large generated completion pools. Experiments on synthetic settings and language-model post-training benchmarks show that the proposed designs consistently improve sample efficiency over common comparison-selection heuristics.

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

FraudSMSWalker: Benchmarking Agentic Large Language Models for SMS-to-Webpage Fraud Detection

SMS fraud is increasingly cross-channel: a message directs the user to a webpage, and the final risk depends on how the SMS claim aligns with the page content and requested user action. However, existing evaluations either focus on message-only smishing classification or expose URL and domain cues that allow models to rely on reputation shortcuts. To address this gap, we introduce FraudSMSWalker, a controlled benchmark for URL-masked SMS-to-webpage fraud judgment. FraudSMSWalker contains 699 bilingual chains, including 332 fraudulent and 367 benign cases, across ten service scenarios. The model-visible input consists of the SMS context and sanitized webpage evidence, while raw URLs, hosts, domains, IPs, redirects, and reputation metadata are withheld. The benchmark further includes hard benign cases whose pages contain login, payment, verification, or account-management elements that are plausible under the service context but also appear in scam flows. We evaluate nine web agents under masked browser-agent protocols and conduct URL-visibility ablations. The results show that current agents can detect suspicious cues, but struggle to preserve benign recall and often produce positive predictions that are weakly supported by the observed evidence. These findings position FraudSMSWalker as a benchmark for measuring whether web agents can make fraud judgments that remain both accurate and evidence-grounded when direct reputation shortcuts are suppressed. The associated code and dataset are accessible at the \href{https://anonymous.4open.science/w/FraudMessageWalker-Bench}{anonymous link}.

18.
arXiv (CS.AI) 2026-06-12

A Zero-shot Generalized Graph Anomaly Detection Framework via Node Reconstruction

arXiv:2606.12673v1 Announce Type: cross Abstract: Cross-domain graph anomaly detection (GAD) aims to identify abnormal nodes in unseen target graphs, showing strong potential in real-world applications with heterogeneous graph data. However, existing methods often depend on dataset-specific feature semantics and structural patterns, which limits their ability to generalize across different domains. To address this challenge, we propose AlignGAD, a zero-shot generalized graph anomaly detection framework. Our framework is built upon three key components: a Global Unification Module that aligns heterogeneous node features and normalizes graph signals in the spectral domain; a Clustering Module that constructs cluster-aware graph views to capture group-level abnormal patterns; and a Node Discrepancy Scoring Module that measures reconstruction discrepancy and aggregates anomaly evidence from different graph views. Experiments on multiple real-world datasets demonstrate the effectiveness of AlignGAD under the zero-shot GAD setting.

19.
arXiv (CS.LG) 2026-06-12

Variational Graph Neural Networks for Uncertainty Quantification in Inverse Problems

arXiv:2603.29515v2 Announce Type: replace Abstract: The increasingly wide use of deep machine learning techniques in computational mechanics has significantly accelerated simulations of problems that were considered unapproachable just a few years ago. However, in critical applications such as Digital Twins for engineering or medicine, fast responses are not enough; reliable results must also be provided. In certain cases, traditional deterministic methods may not be optimal as they do not provide a measure of confidence in their predictions or results, especially in inverse problems where the solution may not be unique or the initial data may not be entirely reliable due to the presence of noise, for instance. Classic deep neural networks also lack a clear measure to quantify the uncertainty of their predictions. In this work, we present a variational graph neural network (VGNN) architecture that integrates variational layers into its architecture to model the probability distribution of weights. Unlike computationally expensive full Bayesian networks, our approach strategically introduces variational layers exclusively in the decoder, allowing us to estimate cognitive uncertainty and statistical uncertainty at a relatively lower cost. In this work, we validate the proposed methodology in two cases of solid mechanics: the identification of the value of the elastic modulus with nonlinear distribution in a 2D elastic problem and the location and quantification of the loads applied to a 3D hyperelastic beam, in both cases using only the displacement field of each test as input data. The results show that the model not only recovers the physical parameters with high precision, but also provides confidence intervals consistent with the physics of the problem, as well as being able to locate the position of the applied load and estimate its value, giving a confidence interval for that experiment.

20.
arXiv (quant-ph) 2026-06-16

Optimizing resource bounds in direct fidelity estimation

arXiv:2606.16336v1 Announce Type: new Abstract: Direct fidelity estimation provides a way to estimate the fidelity between an experimentally prepared state and a desired pure target state without performing full tomography. Two influential formulations were introduced in 2011 by Flammia and Liu and by da Silva, Landon-Cardinal, and Poulin. In these protocols, the total estimation error is controlled through two distinct probabilistic steps: first, the fidelity is approximated using randomly sampled Pauli observables; second, each sampled expectation value is estimated from finitely many measurement outcomes. In this work we show that additional structural information about the noise can substantially sharpen the corresponding resource bounds. In particular, for some canonical channels the effective number of sampled Pauli settings can be reduced, leading to lower measurement cost both in the general pure-state setting and in the case of a stabilizer state. These results illustrate a broader point: worst-case confidence bounds in direct fidelity estimation can be significantly conservative when experimentally relevant structure is ignored. As a technical ingredient, we also revisit the allocation of the total accuracy and confidence budgets between the two probabilistic steps. Reformulating the analysis in terms of separate error parameters yields a constrained optimization problem whose solution lowers the average number of measurements in the general pure-state setting. Numerical simulations based on quantum circuits implemented in Qiskit illustrate both the improvement obtained under structured-noise assumptions and the conservativeness of the original worst-case bounds.

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

Rendering-Aware Sparse Sampling for BRDF Acquisition

Accurate BRDF acquisition is essential for realistic rendering, but dense gonioreflectometer measurements are slow and expensive. We study how to select a small set of BRDF measurements that is most informative for reconstructing material appearance under a learned BRDF prior. Existing sparse-acquisition methods often optimize samples for BRDF-space reconstruction for all materials, while the perceptual importance of a adaptive measurement ultimately depends on its effect on each rendered appearance. We therefore formulate sparse adaptive acquisition as a rendering-aware optimization problem. Our method combines a set encoder for sparse coordinate–value observations, a pretrained hypernetwork-based/PCA-based BRDF reconstructor, and a differentiable renderer. During sampler training, the reconstructor remains fixed, and gradients from a rendered-image loss optimize the measurement locations. This separates acquisition design from prior fitting and encourages the sampler to choose directions that are informative under the learned material distribution. To make the comparison controlled, we evaluate the uniform baseline, meta-learning method, HyperBRDF method, and our learned sampler under matched sample numbers, train/test split, rendering scene, object mask, image mapping, and metrics. Our central claim: rendering-aware sampling improves extremely sparse BRDF acquisition when final rendered appearance is the target. BRDF-space and combined losses are reported only as ablations, together with joint refinement and image-only latent fitting for unseen materials.

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

Comparative Study of Neural Surrogate Architectures for Autoregressive Prediction of Internal Battery States

arXiv:2606.20053v1 Announce Type: new Abstract: The Doyle-Fuller-Newman (DFN) model resolves internal electrochemical states in lithium-ion batteries with high fidelity. However, the numerical solution of its governing equations is computationally prohibitive for real-time deployment, limiting scalability from individual cells to pack and fleet-scale applications. While machine learning surrogates can substantially reduce inference latency through GPU acceleration, most existing approaches learn solution approximations tied to specific operating conditions rather than learning generalizable state-evolution dynamics. This work presents a systematic comparison of four neural network architectures (MLP, ResNet, U-Net, FNO) formulated as autoregressive state-transition operators that predict full DFN internal states across a wide range of operating conditions. To ensure a controlled architectural comparison, all models are trained under a unified framework using multi-step unrolling and current-conditioning, isolating the impact of spatial inductive bias. Results demonstrate that the U-Net's multi-scale feature hierarchy achieves a mean final-step nRMSE of 3% averaged across all internal state variables after 300-step autoregressive rollouts, while providing a 5.38x speed-up over the numerical solver. These findings highlight spatial inductive bias as a critical determinant of surrogate performance, advancing the development of surrogates for internal state observability for next-generation battery management systems and digital twins.

24.
arXiv (quant-ph) 2026-06-11

Consistent Evaluation of Operators Involving the Position Operator in the Bloch Representation: Application to the Orbital Moment

arXiv:2606.11679v1 Announce Type: cross Abstract: The position operator plays a central role in condensed-matter observables such as velocity, orbital moment, and electric polarization. In solid-state physics, the evaluation of operators incorporating the position operator has not reached a consensus, as observed in the operator-level discrepancy between the local circulation of Wannier functions and the self-rotation of wave packets. Here, to achieve a consistent evaluation of such operators, we propose three rules for evaluating operators involving the position operator in the Bloch representation. The rules are devised to satisfy physical conditions: independence from the choice of unit cell, preservation of Hermitian conjugacy for the product of operators, and recovery of the correct intraband velocity. We further address the gauge dependence of the position operator and introduce a scheme termed gauge filtration, which systematically removes gauge-dependent contributions from the operators containing the position operator. This methodology ensures that the quantities obtained from the operator evaluation correspond to observable physical phenomena. By applying our framework, we reconcile the results concerning the self-rotation of the wave packet and the local circulation of the Wannier function. We expect our proposal to establish a consistent framework for evaluating operators involving the position operator.

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

Bayesian Optimization for Learning Nonlinear MPC in Autonomous Agent Navigation

arXiv:2606.14763v1 Announce Type: cross Abstract: Real-time autonomous navigation in dynamic, unknown environments remains a fundamental challenge for mobile robotics. We propose a map-free framework that tightly integrates reactive rolling-horizon planning with nonlinear Model Predictive Control (MPC). At each control cycle, a LiDAR-based Gaussian occupancy representation is constructed and used to generate collision-free trajectories via A* search, which are then tracked by a CasADi/IPOPT MPC formulation incorporating a smooth sigmoid obstacle barrier. To improve robustness to parameter sensitivity, we adopt an offline Bayesian optimization scheme based on Tree-structured Parzen Estimators (TPE), which identifies near-optimal controller parameters with respect to a composite navigation objective. In addition, a Gaussian Process surrogate is used to analyze parameter sensitivity and provide insight into the optimization landscape. The proposed framework is robot-agnostic and is evaluated on the Unitree Go2 quadruped in simulation using Gazebo, followed by deployment on the physical robot. Experimental results show that parameters tuned in simulation transfer effectively to hardware, maintaining comparable performance without additional tuning. The full system achieves up to a 90.0\% navigation success rate when deployed, along with a 38.9\% average improvement in the evaluation metrics across simulated environments.