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Peer-reviewade publikationer — 56237 artiklar

Accelerating Min-Max Optimization via Power-Law Stepsizes
arXiv:2606.01764v1 Announce Type: cross Abstract: We revisit the convergence guarantees of the Extragradient (EG) method for unconstrained biaffine min-max optimization. It is known that EG with a fixed stepsize achieves a $\Theta(T^{-1/2})$ last-iterate convergence rate, which is slower than the optimal $\mathcal{O}(T^{-1})$ rate attainable by incorporating additional mechanisms such as anchoring. Motivated by recent advances showing that dynamic stepsizes alone can significantly accelerate gradient descent, we ask whether dynamic stepsizes can similarly accelerate the last-iterate convergence of EG. We present the first positive result in this direction. Specifically, we provide a deterministic dynamic stepsize schedule that accelerates the convergence rate of EG to $\mathcal{O}(T^{-2/3+\varepsilon})$ for any $\varepsilon > 0$. We also show that this rate is tight when the extrapolation and update steps of EG use the same stepsize. We then show that allowing different stepsizes for the extrapolation and update steps further improves the convergence rate to the near-optimal $\mathcal{O}(T^{-1+\varepsilon})$. Our analysis reduces stepsize scheduling to an optimization problem, whose solution leads to a stepsize schedule that follows (a discretization of) a power-law distribution. Our proposed stepsize schedules and analysis extend to other methods, such as Optimistic Gradient (OG), and suggest broader applicability to general min-max optimization problems.
BADGER: Bridging Agentic and Deterministic Evaluation for Generative Enterprise Reasoning
arXiv:2606.02109v1 Announce Type: new Abstract: Enterprise AI systems that translate natural language into SQL queries and orchestrate multi-step agentic reasoning pipelines require evaluation approaches fundamentally different from academic benchmarks. Spider and BIRD established execution-accuracy protocols; G-Eval and RAGAS advanced LLM-based assessment; and recent work such as Spider 2.0, BEAVER, and BIRD-Interact has begun to address enterprise and agentic dimensions. No single framework unifies text-to-SQL assessment with agentic behavior evaluation into a production-grade pipeline calibrated against human expert judgment. We present BADGER, developed at Merkle, a unified evaluation framework integrating text-to-SQL assessment with agentic behavior evaluation. BADGER offers three contributions. First, LLM-assisted SQL component extraction extending Spider methodology to handle CTE-heavy, dialect-specific SQL. Second, a hybrid execution accuracy metric (Hybrid-EX) resolving column-aliasing and numeric-tolerance brittleness by using an LLM to infer structural alignments before deterministic cell-level scoring. Validated on 150 human-annotated industry queries, Hybrid-EX achieves Cohen's kappa=0.717 [95% CI: 0.600-0.822] (Substantial agreement) and 87.3% balanced accuracy, outperforming all six competing frameworks (Delta-kappa: 0.322-0.502, all p<=0.001). Third, an enterprise agentic evaluation suite assembling RAGAS, G-Eval, and agent benchmark metrics into a unified pipeline; Excess Tool Usage is the sole novel element. BADGER runs entirely within the client's governed data environment, supports configurable LLM judge backends, and enables rapid prototyping of client-specific judges and metrics, serving as a continuous evaluation backbone rather than a one-time quality gate.
Polymer-Regulated Freezing of Water Droplets Revealed by Synchrotron X-ray Imaging and Raman Spectroscopy
arXiv:2606.01251v1 Announce Type: cross Abstract: Adding a polymer to a sessile water droplet not only lowers its freezing point but also suppresses the tip singularity that forms during its freezing on cold substrates. Here, we employ synchrotron X-ray and Raman imaging to elucidate the spatiotemporal mechanism underlying tip suppression in an aqueous polyvinyl alcohol (PVA) solution, a model polymer solution. As the polymer concentration increases, we observe slower propagation of the freezing front, reduced bubble entrapment, and a progressively more rounded apex across the volumes and molecular weights examined. X-ray tomography reveals that frozen PVA droplets retain low X-ray transmittance domains in their interiors and at the surface, and Raman spectral mapping confirms that these domains correspond to PVA-enriched regions, providing direct evidence of freeze-induced polymer segregation. These findings indicate that PVA is redistributed heterogeneously during water solidification rather than shifting bulk properties homogeneously, providing a spatially resolved framework for interpreting the observed tip blunting and the suppression of discrete bubble entrapment. Our work identifies freeze-induced polymer segregation as a pathway by which a dissolved polymer regulates both the external shape and the internal structure of a freezing droplet, and these findings shed light on potential applications in freezing-based processes such as freeze-casting and cryopreservation.
Noise spectroscopy of two-body loss as a probe of dynamical bulk viscosity in ultracold atomic gases
arXiv:2606.01835v1 Announce Type: cross Abstract: We show that the correlated noise of the two-body loss current provides access to the dynamical bulk viscosity in weakly dissipative quantum gases. Starting from the Lindblad equation for weak inelastic losses, we derive the loss-current operator. After subtracting the leading Poissonian shot-noise background, the remaining noise power spectrum of two-body loss current is found proportional to the equilibrium correlation function of the contact operator. Combining this result with the exact relation between contact correlations and bulk viscosity, we demonstrate the correspondence between the measurable loss-current noise and the bulk-viscosity. Our result identifies the higher-order fluctuation of two-body loss as a probe of dynamical bulk viscosity, whose measurement has remained elusive in experiments.
c-TPE: Tree-structured Parzen Estimator with Inequality Constraints for Expensive Hyperparameter Optimization
arXiv:2211.14411v5 Announce Type: replace Abstract: Hyperparameter optimization (HPO) is crucial for strong performance of deep learning algorithms and real-world applications often impose some constraints, such as on memory usage or latency, on top of the performance requirement. In this work, we propose constrained TPE (c-TPE), an extension of the widely-used versatile Bayesian optimization method, tree-structured Parzen estimator (TPE), to handle these constraints. Our proposed extension goes beyond a simple combination of an existing acquisition function and the original TPE, and instead includes modifications that address issues that cause poor performance. We thoroughly analyze these modifications both empirically and theoretically, providing insights into how they effectively overcome these challenges. In the experiments, we demonstrate that c-TPE exhibits the best average rank performance among existing methods with statistical significance on $81$ expensive HPO problems with inequality constraints. Due to the lack of baselines, we only discuss the applicability of our method to hard-constrained optimization in Appendix D. The implementation is now available via OptunaHub.
Score Function Gradient Estimation to Widen the Applicability of Decision-Focused Learning
arXiv:2307.05213v3 Announce Type: replace Abstract: Many real-world optimization problems contain parameters that are unknown before deployment time, either due to stochasticity or to lack of information (e.g., demand or travel times in delivery problems). A common strategy in such cases is to estimate said parameters via machine learning (ML) models trained to minimize the prediction error, which however is not necessarily aligned with the downstream task-level error. The decision-focused learning (DFL) paradigm overcomes this limitation by training to directly minimize a task loss, e.g. regret. Since the latter has non-informative gradients for combinatorial problems, state-of-the-art DFL methods introduce surrogates and approximations that enable training. But these methods exploit specific assumptions about the problem structures (e.g., convex or linear problems, unknown parameters only in the objective function). We propose an alternative method that makes no such assumptions, it combines stochastic smoothing with score function gradient estimation which works on any task loss. This opens up the use of DFL methods to nonlinear objectives, uncertain parameters in the problem constraints, and even two-stage stochastic optimization. Experiments show that it typically requires more epochs, but that it is on par with specialized methods and performs especially well for the difficult case of problems with uncertainty in the constraints, in terms of solution quality, scalability, or both.
Nonbossy Mechanisms: Mechanism Design Robust to Secondary Goals
arXiv:2307.11967v2 Announce Type: replace Abstract: We study mechanism design when agents may have hidden secondary goals which will play a role when the primary utility of the outcomes is the same. We show that in such cases, a mechanism is immune to strategic manipulation if and only if it is incentive compatible with regard to primary utility -- a property we term "primary incentive compatibility" -- and nonbossy -- a well-studied property in the context of matching and allocation mechanisms. We give complete characterizations of primarily incentive-compatible and nonbossy mechanisms in various settings, including auctions with single-parameter agents and public decision settings where all agents share a common outcome. In particular, we show that in the single-item setting, a mechanism is primarily incentive compatible, individually rational, and nonbossy if and only if it is a sequential posted-price mechanism.
Unveiling the Entropy Dynamics of Chain-of-Thought Reasoning
arXiv:2606.02020v1 Announce Type: new Abstract: This paper investigates the entropy dynamics of Chain-of-Thought (CoT) and uncovers a consistent two-phase structure: an Uncertainty Region of exploration transitioning sharply to a Confidence Region of convergence. We demonstrate that the Confidence Region possesses two critical properties: 1) High Reliability -- answers in the confidence region become highly accurate and stable, and 2) High Redundancy -- models generate unnecessary tokens long after reaching the correct answer. These properties unlock more efficient and reliable inference strategies: 1) Early Exit leverages reliability and redundancy to terminate computation safely when returns diminish, and 2)Test-Time Scaling uses the Confidence Region signal to prioritize converged trajectories. To operationalize these insights, we formulate Confidence Region detection as a sequential change-point detection problem, being the first to apply classical change-point methods to monitor CoT reasoning. Using the Cumulative Sum (CUSUM) algorithm, a statistically optimal change-point detector, we develop a training-free framework for real-time inference control. Experiments show our approach establishes a superior Pareto-frontier for early exit. CUSUM achieves 63.06% accuracy with 11.1% token reduction, outperforming DEER and Dynasor by 3.28% and 4.36% in accuracy respectively. For test-time scaling, CUSUM-weighted voting consistently outperforms self-consistency.
PerBite: A Curated Diagnostic Workflow for Bite-Aware Food Volume Estimation
arXiv:2606.02021v1 Announce Type: new Abstract: Can a visually plausible food mesh be trusted to estimate the volume of consumed food? \method investigates this question using selected paired before- and after-consumption states from the MetaFood CVPR 2026 Continuous 3D Reconstruction While Eating Challenge. The submitted workflow follows a curated reconstruction protocol: SAM~3 segments the food and plate regions; Hunyuan3D/SAM~3D generates a dimensionless food mesh; the plate diameter provides the metric scale; the plate geometry is removed in Blender; and the remaining mesh is hole-filled, made watertight, and integrated to estimate volume. MoGe-2 is used only as an auxiliary cue for initial dish-diameter estimation when direct plate measurement is uncertain; it is not the primary scale source for the reported challenge result. \method ranks first, with an average Chamfer distance of 8.31 across 34 meshes using rigid ICP without scale correction. On 17 before- and after-pairs, it achieves 33.87\% state-level volume MAPE and zero monotonicity violations, while consumed-volume MAPE remains 53.74\%. The results show that surface reconstruction, metric scale, controlled mesh cleanup, watertight volume integration, and physical depletion consistency should be evaluated separately for dietary assessment. Source code and evaluation scripts will be available at \href{https://github.com/GCVCG/PerBite-CVPR-MetaFood-2026}{github.com/GCVCG/PerBite-CVPR-MetaFood-2026}.
Do Gender Cues Affect LLM Value Trade-offs? Evidence from a Controlled Decision Benchmark
arXiv:2606.02214v1 Announce Type: new Abstract: Large language models are increasingly used in value-sensitive decision settings, where irrelevant demographic cues should not alter judgments. We construct the Realistic Value Decision Benchmark (RVDB), a controlled benchmark that varies only the role-gender configuration while holding the scenario, ordered value pair, roles, candidate decisions, Value Distance, and Decision Severity fixed. Using a position-balanced evaluation across seven models, we test whether models preserve decision invariance under gender perturbations and whether their self-attributions reflect observed behavioral changes. We find that explicit gender cues induce bounded but systematic decision flips, including under an explicit gender-attribution prompt that asks models to report whether gender influenced their choice. Cross-gender role swaps reveal a consistent female-proposed-decision asymmetry, while models often attribute flipped decisions to No Influence or other non-gender factors. Further analysis shows that gender effects concentrate near less determinate value boundaries and under more severe decision contexts, suggesting that gender cues act as local boundary-shifting factors rather than global overrides of value reasoning. Value rankings remain largely stable, but ordered value-pair trade-offs shift unevenly across role-gender configurations. These results show that gender can enter LLM value trade-offs behaviorally while remaining obscured in self-attribution, motivating controlled behavioral audits beyond explanation-based evaluation.
Symmetry-Aware 9D Pose Estimation with Sim(3)-Consistent Feature and Spherical Inception Convolution
arXiv:2606.02219v1 Announce Type: new Abstract: Object pose estimation is a fundamental problem for an agent system to perceive or manipulate objects in images or videos. However, current instance-level methods struggle with generalization to unseen objects. Category-level methods seek to address this, but remain constrained by the complexities of learning in the non-linear Sim(3) space and intra-class variations. To address these challenges, We propose an effective method for category-level object pose estimation with two key innovations: (1) A translation/size estimator, featuring a semantic-guided symmetry-aware module that leverages robust generalization capabilities of a large vision model (LVM) to infer symmetry points, resulting in accurate translation and size without shape priors. This result serves as a precomputed cue for rotation estimation, thereby reducing the difficulty of learning in the non-linear Sim(3) space and laying a robust foundation for tackling the inherently more challenging rotation estimation. (2) A feature fusion module, based on our proposed spherical large-kernel inception convolution, fuses semantic features from the LVM with systematically computed geometric features to extract essential pose features from intra-class variations by modeling long-range dependencies without excessive computational cost. Built on these innovations, we achieve SOTA on benchmarks and real-world scenes, while developing a robust robotic picking system capable of handling diverse objects. Our code will be available at the project page: {\hypersetup{urlcolor=blue}https://panfei-cheng.github.io/SSH-Pose}.
MCP-Persona: Benchmarking LLM Agents on Real-World Personal Applications via Environment Simulation
arXiv:2606.02470v1 Announce Type: new Abstract: The Model Context Protocol (MCP) has emerged as a transformative standard for connecting large language models (LLMs) with external data sources and tools, and has been rapidly adopted across personal applications and development platforms. However, existing benchmarks predominantly focus on generic information-seeking tools and fail to capture the practical challenges posed by personal social applications, where tools interact with individual accounts or local databases. To bridge this critical gap, we introduce MCP-Persona, the first benchmark specifically designed for evaluating agent performance on real-world, personalized MCP tools. MCP-Persona encompasses a diverse set of widely-used applications, ranging from social media platforms like Reddit and Xiaohongshu (Rednote) to enterprise collaboration suites such as Lark (Feishu) and Slack. Our extensive experiments on various state-of-the-art (SOTA) agents demonstrate their significant struggles with personalized tool use, thereby highlighting the benchmark's crucial role in identifying and addressing these limitations. MCP-Persona is publicly available at https://github.com/wwh0411/MCP-Persona}{https://github.com/wwh0411/MCP-Persona.
CRAM: Centroid-Routing and Adaptive MoE for Multimodal Continual Instruction Tuning
arXiv:2606.02502v1 Announce Type: new Abstract: Multimodal Large Language Models (MLLMs) unify heterogeneous vision-language tasks under a shared generative framework via instruction tuning, yet real-world deployment demands continuous capability expansion, making Multimodal Continual Instruction Tuning (MCIT) essential. Existing methods either update all tasks with a shared parameter set or allocate dedicated modules for each new task. Shared updates force heterogeneous tasks to compete, causing forgetting of learned capabilities. Conversely, isolated expansion prevents interference but severely limits parameter efficiency over long task streams. To address this dilemma, we propose CRAM. Specifically, by isolating task-specific patterns into independent modules, CRAM mitigates catastrophic forgetting across tasks. To further boost parameter efficiency, we utilize adaptive-rank instantiation to identify the capability gap between existing expert capability and new task demands, and dynamically allocate only the necessary parameters. To ensure stable reuse among tasks, centroid-guided routing recognizes and activates existing experts' capabilities, while an orthogonality penalty confines new updates to task-specific directions, preventing re-learning general capability. Extensive experiments across diverse benchmarks consistently demonstrate its superiority over existing methods.
Impact of viscoelastic polymer solution droplets on a granular bed
arXiv:2606.00319v1 Announce Type: cross Abstract: The impact of polymer solution droplets on granular beds is relevant to powder processing, binder jetting additive manufacturing, and environmental applications involving erosion control or spray deposition, yet most controlled studies of drop--grain interactions have focused on Newtonian liquids. In this study, we experimentally investigate the impact of viscoelastic polyethylene oxide (PEO) droplets on a dry granular bed and compare the resulting cratering dynamics with those of Newtonian liquids over a wide range of impact energies and Ohnesorge numbers. Crater morphology changes with impact energy, and this evolution occurs at lower energies for drops of polymer solution, consistent with their distinct liquid--grain interactions during impact. The crater diameter exhibits two distinct regimes: a low-energy plateau and a power-law growth at higher impact energies. We identify the transition between these regimes and show that, although the plateau size and the power law remain nearly unchanged, viscoelastic droplets reach the transition at lower impact energy than Newtonian droplets. This suggests that viscoelasticity modifies how the impact energy is partitioned between droplet deformation and dissipation in the granular bed.
Clustering-enhanced adaptive Benders decomposition for energy systems planning optimization
arXiv:2606.00388v1 Announce Type: cross Abstract: High-resolution energy system capacity expansion models (CEMs) for energy transition planning often result in large-scale mixed-integer linear programming (MILP) formulations. Benders decomposition (BD) offers a scalable solution approach by iteratively solving a master problem (MP) for investment decisions and multiple subproblems (SPs) for operational decisions. However, accumulated Benders cuts generated by the SPs can make MP solution a major computational bottleneck. Incomplete SP parallelization can also introduce further bottlenecks when SPs exceed available CPUs. We develop clustering-enhanced BD methods to address these challenges, by using clustering to group similar SPs for: a) aggregated Benders cut construction and b) identification of representative SPs to be solved most frequently. For grouped-cuts, we examine two adaptive formulations based on dual variables and a fixed-grouping formulation based on exogenous time-series inputs. We evaluate these methods in an electricity-sector CEM across varying system sizes, temporal SP lengths, inter-SP coupling strengths represented by CO2 policy, computational resources, and stochastic settings. Relative to a benchmark regularized multi-cut formulation, adaptive grouped cuts outperform fixed grouping and provide substantial benefits under weak inter-temporal coupling. The largest gains occur in larger systems with shorter SP horizons, where the MP accounts for a greater share of runtime. Their effectiveness declines under strong inter-temporal coupling, such as annual CO2 emissions limits, where the benchmark multi-cut performs best. The representative-SP method outperforms the benchmark under limited parallelization when SP solution dominates runtime. Overall, the preferred BD strategy depends on inter-SP coupling strength and whether computational burden lies in the MP or the SPs.
Monitoring Agentic Systems Before They're Reliable
arXiv:2606.02494v1 Announce Type: new Abstract: Agentic systems entering production typically operate as partially integrated assemblies where structural defects, not task-level errors, dominate the failure landscape. At this maturity level, task-level error detection may be infeasible: structural failure modes mask the signal that task-level monitors are designed to detect.We present a monitoring and triage methodology that decomposes agentic system evaluation into three dimensions (quality, suitability, efficiency) at three monitoring scopes (within-run, cross-run, structural), using variance as a characterization signal. Findings are routed through severity classification adapted from FMEA, concentrating human attention on the subset that warrants investigation. We evaluate on a synthetic testbed of 220 runs across 120 document bundles with controlled error injection.Three results emerge. Monitor scope determines failure type: within-run monitors surface deterministic stage defects (CV = 0.02), cross-run monitors surface stochastic integration consequences (CV = 1.25, 24% at L2), and a structural monitor identifies an integration gap with perfect consistency (CV = 0.00). Injected task-level errors are indistinguishable from clean baselines, confirming structural defects mask task-level signal. Deterministic triage routes 97% of findings to automated tracking, leaving the 2% reflecting variable behavior for human investigation.We propose, on Stage 1 evidence, a maturity-staging model in which monitoring transitions from structural characterization to error detection to reliability tracking as integration defects resolve. The taxonomy, CV-based scope characterization, and severity model transfer architecturally to document-driven, multi-stage agentic workflows in regulated industries; specific calibrations are domain-specific. Deploy monitoring early: the first thing it finds is the most important thing to fix.
Bridging the Last Mile of Time Series Forecasting with LLM Agents
arXiv:2606.02497v1 Announce Type: new Abstract: Time series forecasting has advanced rapidly, especially with the emergence of foundation models that show strong zero-shot performance on numerical extrapolation. However, in real-world forecasting settings, a statistically plausible baseline is rarely the final forecast used in practice. Before a forecast becomes decision-ready, it often needs to be revised using weakly structured business context such as holiday effects, campaign plans, external events, historical analogs, and expert feedback. This practical stage remains underexplored in the forecasting literature. In this paper, we formulate this stage as the \textbf{last-mile forecasting} problem and present an LLM-agent framework that sits on top of a forecasting backbone. Our system maintains a unified forecast workspace, invokes tools to retrieve contextual evidence, and converts reasoning trajectories into explicit forecast revision actions under structural safety constraints. It also supports long-horizon forecasting through map-reduce-style decomposition and post-hoc reflection through a memory bank. The resulting system is designed to be controllable and auditable. Through real-world case studies, we show how LLM agents can bridge the gap between statistical prediction and business-ready forecasting.
A Biconvex Formulation for Stable Transport of Mixture Models with a Unique Solution
arXiv:2606.02515v1 Announce Type: new Abstract: Optimal transport (OT) provides a principled framework for mapping between probability distributions. Despite extensive progress, applying OT to large-scale data remains computationally demanding, and the resulting pointwise transport plans are often difficult to interpret. We introduce Optimal Mixture Transport (OMT), a scalable framework that shifts the transport paradigm from individual samples to mixtures of subpopulations, reformulating the transport problem as a strictly biconvex optimization with a unique global minimizer. We further establish theoretical guarantees on the stability of the OMT map, showing that bounded perturbations of the underlying distributions lead to bounded changes in the transport plan. By formulating subpopulations as exponential-family distributions, OMT decouples computational complexity from the sample size, scaling solely with the number of mixture components. We demonstrate the effectiveness and practicality of OMT on a wide range of synthetic benchmarks and real-world datasets, including image data and large-scale single-cell RNA sequencing measurements.
OARelatedWork: A Large-Scale Dataset of Related Work Sections with Full-texts from Open Access Sources
arXiv:2405.01930v2 Announce Type: replace Abstract: This paper introduces OARelatedWork: a dataset for related work generation from open-access sources. It is the first large-scale multi-document summarization dataset for related work generation, containing whole related work sections and full texts of cited papers. Its validation and test splits are constructed so that every cited paper is available in full text, enabling controlled evaluation of full-text related work generation. The dataset includes 94 450 papers and 5 824 689 unique referenced papers from multiple domains. With OARelatedWork, we aim to shift the field from generating parts of related work sections from abstracts only to generating entire related work sections from all available content. We (i) benchmark a wide spectrum of models, highlighting that synthesizing massive full-text contexts remains challenge even for modern Large Language Models (LLMs): under our statement-level judge, GPT-4o-mini's evidence-grounded True rate drops from 92.9% with abstracts to 83.8% with full texts. We (ii) empirically analyze human writing behavior through a human evaluation over 40 papers and 408 factual statements, revealing that authors frequently introduce abstractive claims ungrounded in localized source texts; consequently, advanced LLMs actually surpass human baselines in strict, evidence-grounded factuality. Finally, we (iii) conduct a fine-grained meta-evaluation, revealing that standard reference-based metrics are inadequate for evaluating such long-form structured outputs, and introduce a robust statement-level evaluation framework to address this gap.
Benchmark Dataset for Catalysis on 2D MXenes
arXiv:2606.00794v1 Announce Type: cross Abstract: Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials. We focus on two-dimensional (2D) Ti$_2$CT$_y$ MXenes, whose versatile surface chemistry makes them particularly compelling candidates for catalysis. Resolving their composition and structure under realistic conditions exceeds the reach of standard density functional theory (DFT) due to computational cost. To address this challenge, we generate a comprehensive dataset of 50,000 DFT calculations for training and 10,000 for testing, encompassing both Ti$_2$CT$_y$ MXene configurations and molecular systems, along with an additional test dataset with 1000 genuinely new, larger systems to investigate how well models generalise. We train and validate widely used and competitive machine learning interatomic potential (MLIP) models, including EquiformerV2, MACE, MatRIS, and UPET, that accurately predict atomic forces and formation energies -- quantities that DFT must repeatedly compute for structural and catalytic investigations -- for these 2D materials. This combined DFT-ML framework achieves computational acceleration on the order of approximately $1-4 \cdot 10^3$ (on a CPU) while maintaining desired-level accuracy (approximately +/- $10$ meV/A for forces and approximately +/- $1$ meV for per-atom energies), paving the way for more efficient investigations of MXene catalytic behaviour. Moreover, we perform an extensive qualitative evaluation of the trained models, showcasing the importance of comprehensive simulation-based comparison beyond benchmark metrics. The dataset and the trained models with the code are available at https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes.
ArrythML: An Autoencoder-Based TinyML Approach for On-Device Arrhythmia Detection on Resource-Constrained Embedded Systems
arXiv:2606.02256v1 Announce Type: new Abstract: Our work presents a method for ECG segmentation and arrhythmia detection using Tiny Machine Learning (TinyML) models for real-time, on-device inference on resource-constrained embedded systems. We develop INT8 quantized autoencoder-based TinyML models with minimal layers and parameters for embedded deployment. These models are evaluated using a custom dataset derived from the MIT-BIH Arrhythmia Database and validated in both PC-based simulations and on-device environments. For the evaluations, over 95,000 ECG segments are processed on an ESP32-S3 microcontroller running the TensorFlow Lite Micro runtime. Post-evaluation, detailed analysis, including annotation-wise and record-wise failure analysis, is conducted to characterize model behavior across diverse ECG morphologies and rhythm patterns and to explain missed detections. In several cases, apparent misclassifications may correspond to early or subtle anomaly patterns labeled as normal in the reference annotations, highlighting the model's sensitivity. A refined evaluation by filtering out ambiguous cases in the dataset shows that the best-performing DNN-based autoencoder achieves a recall of 84%, an F1-score of 79%, a model size of approximately 180 KB, and an inference latency of 9 ms on-device. These results demonstrate the feasibility of low-power, privacy-preserving embedded wearable systems capable of performing accurate arrhythmia detection entirely on-device.
Matter to Mechanism: A Benchmark for AI Co-Scientists in Materials and Battery Research
arXiv:2606.02258v1 Announce Type: new Abstract: AI co-scientists are increasingly used for scientific discovery, but current evaluations still do not test them on a key task: moving from a concrete scientific or technological problem to a plausible, mechanism-grounded solution hypothesis. This gap is especially important in materials science and, in particular, battery research, where a useful proposal must identify the relevant failure mode, propose a credible intervention, and explain why that intervention should improve the target property. We introduce Matter to Mechanism, a benchmark for evaluating AI co-scientists on problem-to-hypothesis reasoning in materials science, with a focus on battery materials research. The benchmark contains 2,645 instances derived from scientific publications. Each instance includes a structured problem statement, a candidate solution hypothesis, an explicit reasoning trace, and domain-grounded annotations such as material system, component, failure mode, intervention, mechanism, target property, and claimed outcome. We also introduce a metric suite that measures reasoning fidelity, problem alignment, mechanistic specificity, novelty, plausibility, and problem decomposition quality, and combine them into a composite score. Using this framework, we evaluate several AI co-scientist systems and show that Matter to Mechanism reveals interpretable system differences that are only partially recovered by standard text-similarity metrics. We further show through adversarial stress tests that the aggregate score is more stable than individual metric dimensions under superficial gaming attacks.
EES-CND: Collaborative Neural Decision-Making for Drift-Aware Fault-Tolerant Edge-Cloud Service Placement
arXiv:2606.02259v1 Announce Type: new Abstract: The edge-cloud paradigm improves service delivery by orchestrating resources across edge nodes and cloud data centres. These environments consist of heterogeneous, interconnected computing nodes that cooperate to deliver continuous services. However, their scale and complexity increase vulnerability to failures from hardware malfunctions, software defects, and dynamic operating conditions. These failures can disrupt system configurations and service execution, leading to reduced reliability, performance degradation, and violations of service-level objectives. Ensuring service execution requires adaptive service placement strategies across edge-cloud resources. This study introduces a fault-tolerant service placement approach (Enhanced Evolution Strategy for Collaborative Neural Decision-making, EES-CND) for edge-cloud environments. The method employs collaborative decision-making, wherein multiple lightweight neural networks jointly infer redeployment strategies during failure events. To address the system dynamics and mitigate performance drift, adaptive models are updated online using an enhanced evolution strategy. Extensive simulations show that EES-CND effectively handles performance drift and significantly outperforms existing methods in service recovery time, response time, and reliability, achieving a 44.8\% reduction in fault-tolerance cost compared to standalone models.
Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
arXiv:2606.02261v1 Announce Type: new Abstract: Electronic absorption spectra of multichromophoric systems are often governed by complex excited-state structures arising from excitonic and charge-transfer (CT) interactions between chromophores, while direct identification of the underlying electronic transitions is frequently hindered by strong vibronic and solvent-induced broadening. In this paper, we develop a theoretical framework for the analysis and decomposition of absorption spectra of molecular dimers with coupled Frenkel exciton (FE) and charge-transfer states, including solvent-induced stabilization of zwitterionic configurations within a unified adiabatic-state formalism. The analysis reveals that exciton-CT mixing strongly reorganizes the electronic absorption profile and produces pronounced spectral broadening, while leaving the first spectral moment essentially unaffected. Numerical calculations show that the dominant mechanism of CT-induced broadening originates primarily from additional energetic splitting between spectral components rather than from broadening of the individual bands themselves. The electronic model is further extended to include coupling to high-frequency intramolecular vibrations and low-frequency environmental degrees of freedom, providing a practical framework for interpretation of realistic experimental spectra. The developed formalism is applied to the absorption spectrum of a covalently linked 9,10-bis(phenylethynyl)anthracene dimer in dichloromethane, where spectral decomposition reveals a predominantly excitonic low-energy doublet and higher-energy states with substantial CT character. The proposed approach offers a physically transparent framework for the analysis of complex absorption spectra in molecular aggregates and organic electronic materials with coupled excitonic and CT states.
FlipItRight: Stable Pose-Targeted Throw-Flip Across Diverse Objects
arXiv:2606.01713v1 Announce Type: new Abstract: We propose FlipItRight, a framework for stable planar pose-targeted throw-flip with a high-DoF manipulator. The task is decomposed into an object-level planner, which generates candidate release states satisfying the desired landing pose, and a robot-level planner, which evaluates executability and constructs a feasible swing motion. Treating the release state as an explicit intermediate representation enables principled candidate filtering, adaptive selection of release and pre-swing configurations, and structured near-release motion design -- in particular, approximately constant end-effector velocities during the final swing phase to improve robustness to release-timing uncertainty. We validate on a real platform across objects of varying shape, size, and mass, achieving a 90% success rate across 120 trials. Ablation studies confirm that each design choice contributes to throwing performance, and the framework requires no prior data or learned model, enabling direct deployment on new objects and targets without environment-specific calibration or data collection.