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Science Journals

Peer-reviewade publikationer — 54512 artiklar

Simulating Exciton Transport with Complex Absorbing Potentials
arXiv:2605.17687v1 Announce Type: new Abstract: We introduce a stochastic framework based on complex absorbing potentials (CAPs) to investigate exciton transport in large molecular aggregates. Within this approach, CAPs act as non-Hermitian reservoirs and sinks that enable effective measurement of transport efficiency. We apply this framework to cyanine dye aggregates and examine how vacancy defects and system size influence exciton dynamics in two-dimensional sheets and quasi-one-dimensional tubes. We also introduce a CAPs-based classification scheme that links molecular packing in 2D aggregates to transport behavior. Our results demonstrate how aggregate topology and structural disorder govern exciton dynamics and provide guidance for designing materials with enhanced energy transport.
The nestedness of higher-order networks
arXiv:2605.18420v1 Announce Type: new Abstract: In contrast to dyadic interactions, higher-order interactions may contain one another, with subgroups naturally embedded within larger groups. These containment patterns arise empirically in ecology, sociology, computer science and the science of science, and have been studied under the names nestedness, simpliciality, encapsulation, and inclusion. In this chapter, we review each of these measures and unify them through a mathematical object known as the encapsulation directed acyclic graph, formulating each measure as a function of its properties. We demonstrate that nested structure is prevalent in social systems across several domains, show that different measures capture complementary aspects of this structure, and find that the absence of nestedness can itself be a powerful indicator of the mesoscale organization of a system.
LSDTs: LLM-Augmented Semantic Digital Twins for Adaptive Knowledge-Intensive Infrastructure Planning
arXiv:2508.06799v3 Announce Type: replace Abstract: Digital Twins (DTs) offer powerful tools for managing complex infrastructure systems, but their effectiveness is often limited by challenges in integrating unstructured knowledge. Recent advances in Large Language Models (LLMs) bring new potential to address this gap, with strong abilities in extracting and organizing diverse textual information. We therefore propose LSDTs (LLM-Augmented Semantic Digital Twins), a framework that helps LLMs extract planning knowledge from unstructured documents like environmental regulations and technical guidelines, and organize it into a formal ontology. This ontology forms a semantic layer that powers a digital twin-a virtual model of the physical system-allowing it to simulate realistic, regulation-aware planning scenarios. We evaluate LSDTs through a case study of offshore wind farm planning in Maryland, including its application during Hurricane Sandy. Results demonstrate that LSDTs support interpretable, regulation-aware layout optimization, enable high-fidelity simulation, and enhance adaptability in infrastructure planning. This work shows the potential of combining generative AI with digital twins to support complex, knowledge-driven planning tasks.
Active learning for photonic crystals
arXiv:2601.16287v3 Announce Type: replace Abstract: Active learning for photonic crystals explores the integration of analytic approximate Bayesian last layer neural networks (LL-BNNs) with uncertainty-driven sample selection to accelerate photonic band gap prediction. We employ an analytic LL-BNN formulation, corresponding to the infinite Monte Carlo sample limit, to obtain uncertainty estimates that are strongly correlated with the true predictive error on unlabeled candidate structures. These uncertainty scores drive an active learning strategy that prioritizes the most informative simulations during training. Applied to the task of predicting band gap sizes in two-dimensional, two-tone photonic crystals, our approach achieves up to a 2.7x reduction on average in required training data compared to a random sampling baseline while maintaining predictive accuracy. The efficiency gains arise from concentrating computational resources on high uncertainty regions of the design space rather than sampling uniformly. Given the substantial cost of full band structure simulations, especially in three dimensions, this data efficiency enables rapid and scalable surrogate modeling. Our results suggest that analytic LL-BNN based active learning can substantially accelerate topological optimization and inverse design workflows for photonic crystals, and more broadly, offers a general framework for data efficient regression across scientific machine learning domains.
Exploring Needs and Design Opportunities for Proactive Information Support in In-Person Small-Group Conversations
arXiv:2601.17240v2 Announce Type: replace Abstract: In-person small-group conversations play a crucial role in everyday life; however, facilitating effective group interaction can be challenging, as the real-time nature demands full attention, offers no opportunity for revision, and requires interpreting non-verbal cues. Using Mixed Reality to provide proactive information support shows promise in helping individuals engage in and contribute to group conversations. We present a preliminary participatory design and qualitative study (N = 10) using focus groups and two technology probes to explore the opportunities of designing proactive information support in in-person small-group conversations. We reveal key design opportunities concerning how to maximize the benefits of proactive information support and how to effectively design such supporting information. Our study is crucial for paving the way toward designing future proactive AI agents to enable the paradigm of augmented in-person small-group conversation experience.
Residue Number System Comparison revisited, a software perspective
arXiv:2605.18415v1 Announce Type: new Abstract: This paper presents a novel method to compare two numbers in Residue Number System (RNS) using an additional modulus, which is often already available because it is required in modular computations and digital signal processing scaling.Our method provides the comparison of two integers in the full range of the RNS base. It does not require moduli of a special form, unlike other state-of-the-art methods that are restricted to specific RNS bases or require bounds on input numbers. Our approach only requires one single conversion to a mixed radix representation with a complexity of O(n2), which can be reduced to O(log(n)) in time with parallelization. This provides a significant advantage over classical methods and more recent competitive methods which work under restrictions. This opens perspectives for advancements in challenging RNS operations such as division, scaling, and cryptographic applications.
Symbolic Quantile Regression for the Interpretable Prediction of Conditional Quantiles
arXiv:2508.08080v3 Announce Type: replace Abstract: Symbolic Regression (SR) is a well-established framework for generating interpretable or white-box predictive models. Although SR has been successfully applied to create interpretable estimates of the average of the outcome, it is currently not well understood how it can be used to estimate the relationship between variables at other points in the distribution of the target variable. Such estimates of e.g. the median or an extreme value provide a fuller picture of how predictive variables affect the outcome and are necessary in high-stakes, safety-critical application domains. This study introduces Symbolic Quantile Regression (SQR), an approach to predict conditional quantiles with SR. In an extensive evaluation, we find that SQR outperforms transparent models and performs comparably to a strong black-box baseline without compromising transparency. We also show how SQR can be used to explain differences in the target distribution by comparing models that predict extreme and central outcomes in an airline fuel usage case study. We conclude that SQR is suitable for predicting conditional quantiles and understanding interesting feature influences at varying quantiles.
Prompts Don't Protect: Architectural Enforcement via MCP Proxy for LLM Tool Access Control
arXiv:2605.18414v1 Announce Type: new Abstract: Large language models increasingly operate as autonomous agents that select and invoke tools from large registries. We identify a critical gap: when unauthorized tools are visible in an agent's context, models select them in adversarial scenarios -- even when explicitly instructed otherwise. We propose a governed MCP proxy that enforces attribute-based access control (ABAC) at two points: tool discovery, where unauthorized tools are removed from the model's context window, and tool invocation, where a second check blocks any unauthorized call. Across three models (Qwen 2.5 7B, Llama 3.1 8B, Claude Haiku 3.5) and 150 adversarial tasks spanning four attack categories, our proxy reduces unauthorized invocation rate (UIR) to 0% while adding under 50ms median latency. Prompt-based restrictions reduce UIR by only 11--18 percentage points, leaving substantial residual risk. Our results show that architectural enforcement -- not prompting -- is necessary for reliable tool access control in deployed agentic systems.
Historical Knowledge Graphs for Global Maritime Estimated Time of Arrival
arXiv:2605.18408v1 Announce Type: new Abstract: Accurate vessel estimated-time-of-arrival forecasts are critical for port operations and decarbonization, yet global-scale travel-time prediction remains difficult without costly contextual data. Herein, I present a methodology for constructing a historical maritime knowledge graph using only Automatic Identification System (AIS) data. First, segmented trajectories are extracted from noisy AIS data using a Gaussian-mixture-model-based preprocessing pipeline. The graph is then constructed by iteratively processing the trajectories and storing speed distributions stratified by vessel type, time of travel, and direction of travel; the resulting global graph comprises 5,433 geohash-3 nodes and 12,334 edges. The graph can be queried to retrieve travel-time predictions between any two location via a hierarchical, priority-based system that uses historical statistics with principled fallback. On a temporally held-out test set, median RMSE is 22.75 min (segment-level) and 30.90 min (trajectory-level), with 69.1% of trajectories within 20% of actual arrival time. On a second external test set, median RMSE is 27.36 min (segment-level) and 37.46 min (trajectory-level), with 62.1% of trajectories within 20%. These results corroborate the promise of our method, enabling global travel-time prediction and providing a strong foundation for just-in-time arrival planning and emissions reduction.
Computational aspects of the Volterra Signature
arXiv:2605.18406v1 Announce Type: new Abstract: The Volterra signature extends the classical path signature by incorporating general matrix-valued kernel into its iterated integral structure, yielding a flexible notion of memory for time series. Its components can be viewed as successive Picard iterates of linear controlled Volterra equations, making their exact computation of additional mathematical interest. However, the kernel introduces substantial algorithmic challenges. We provide a resolution by first decomposing the Chen-type convolution relation established in [arXiv:2603.04525] into analytic and arithmetic parts, and then introducing several efficient algorithms: a general approximative scheme with quadratic complexity $O(J^2)$ in the number of time steps $J$, an FFT-based acceleration with complexity $O(J\log J)$ for convolution kernels on uniform grids, and an exact recursion with complexity $O(JR^2)$ for kernels admitting a state-space representation of dimension $R$; retaining standard signature complexity in the path dimension and truncation level $N$. We further show that the number of factors in matrix-valued kernels of the form $K(t,s)=\sum_p k_p(t-s)A_p$ do not increase the asymptotic complexity in $J$ and $N$. Finally, we derive a finite-difference predictor--corrector scheme for the associated Volterra signature kernel. All algorithms are implemented in the publicly available JAX-based package "tensordev".
Towards Ubiquitous Mapping and Localization for Dynamic Indoor Environments
arXiv:2605.18385v1 Announce Type: new Abstract: We present UbiSLAM, an innovative solution for real-time mapping and localization in dynamic indoor environments. By deploying a network of fixed RGB-D cameras strategically throughout the workspace, UbiSLAM addresses limitations commonly encountered in traditional SLAM systems, such as sensitivity to environmental changes and reliance on mobile unit sensors. This fixed-sensor approach enables real-time, comprehensive mapping, enhancing the localization accuracy and responsiveness of robots operating within the environment. The centralized map generated by UbiSLAM is continuously updated, providing robots with an accurate global view, which improves navigation, minimizes collisions, and facilitates smoother human-robot interactions in shared spaces. Beyond its advantages, UbiSLAM faces challenges, particularly in ensuring complete spatial coverage and managing blind spots, which necessitate data integration from the robots themselves. In this paper we discuss potential solutions, such as automatic calibration for optimal camera placement and orientation, along with enhanced communication protocols for real-time data sharing. The proposed model reduces the computational load on individual robotic units, allowing less complex robotic platforms to operate effectively while enhancing the robustness of the overall system.
Robust Agent Compensation (RAC): Teaching AI Agents to Compensate
arXiv:2605.03409v2 Announce Type: replace Abstract: We present Robust Agent Compensation (RAC), a log-based recovery paradigm (providing a safety net) implemented through an architectural extension that can be applied to most Agent frameworks to support reliable executions (avoiding unintended side effects). Users can choose to enable RAC without changing their current agent code (e.g., LangGraph agents). The proposed approach can be implemented in most existing agent frameworks via their existing extension points. We present an implementation based on LangChain, demonstrate its viability through the $\tau$-bench and REALM-Bench, and show that when solving complex problems, RAC is 1.5-8X or more better in both latency and token economy compared to state-of-the-art LLM-based recovery approaches.
SynCABEL: Synthetic Contextualized Augmentation for Biomedical Entity Linking
arXiv:2601.19667v3 Announce Type: replace Abstract: We present SynCABEL (Synthetic Contextualized Augmentation for Biomedical Entity Linking), a framework that addresses a central bottleneck in supervised biomedical entity linking (BEL): the scarcity of expert-annotated training data. SynCABEL leverages large language models to generate context-rich synthetic training examples for all candidate concepts in a target knowledge base, providing broad supervision without manual annotation. We demonstrate that SynCABEL, when combined with decoder-only models and guided inference, establishes new state-of-the-art results across three widely used multilingual benchmarks: MedMentions for English, QUAERO for French, and SPACCC for Spanish. Evaluating data efficiency, we show that SynCABEL reaches the performance of full human supervision using up to 60% less annotated data, substantially reducing reliance on labor-intensive and costly expert labeling. Finally, acknowledging that standard evaluation based on exact code matching often underestimates clinically valid predictions due to ontology redundancy, we introduce an LLM-as-a-judge protocol. This analysis reveals that SynCABEL significantly improves the rate of clinically valid predictions. Our synthetic datasets, models, and code are released to support reproducibility and future research.
LLM-Oriented Information Retrieval: A Denoising-First Perspective
arXiv:2605.00505v2 Announce Type: replace Abstract: Modern information retrieval (IR) is no longer consumed primarily by humans but increasingly by large language models (LLMs) via retrieval-augmented generation (RAG) and agentic search. Unlike human users, LLMs are constrained by limited attention budgets and are uniquely vulnerable to noise; misleading or irrelevant information is no longer just a nuisance, but a direct cause of hallucinations and reasoning failures. In this perspective paper, we argue that denoising-maximizing usable evidence density and verifiability within a context window-is becoming the primary bottleneck across the full information access pipeline. We conceptualize this paradigm shift through a four-stage framework of IR challenges: from inaccessible to undiscoverable, to misaligned, and finally to unverifiable. Furthermore, we provide a pipeline-organized taxonomy of signal-to-noise optimization techniques, spanning indexing, retrieval, context engineering, verification, and agentic workflow. We also present research works on information denoising in domains that rely heavily on retrieval such as lifelong assistant, coding agent, deep research, and multimodal understanding.
The Powers of Precision: Structure-Informed Detection in Complex Systems -- From Customer Churn to Seizure Onset
arXiv:2601.21170v3 Announce Type: replace Abstract: Emergent phenomena -- onset of epileptic seizures, sudden customer churn, or pandemic outbreaks -- often arise from hidden causal interactions in complex systems. We propose a machine learning method for their early detection that addresses a core challenge: unveiling and harnessing a system's latent causal structure despite the data-generating process being unknown and partially observed. The method learns an optimal feature representation from a one-parameter family of estimators -- powers of the empirical covariance or precision matrix -- offering a principled way to tune in to the underlying structure driving the emergence of critical events. A supervised learning module then classifies the learned representation. We prove structural consistency of the family and demonstrate the empirical soundness of our approach on seizure detection and churn prediction, attaining competitive results in both. Beyond prediction, and toward explainability, we ascertain that the optimal covariance power exhibits evidence of good identifiability while capturing structural signatures, thus reconciling predictive performance with interpretable statistical structure.
Mining Forgery Traces from Reconstruction Error: A Weakly Supervised Framework for Multimodal Deepfake Temporal Localization
arXiv:2601.21458v2 Announce Type: replace Abstract: Modern deepfakes have evolved into localized and intermittent manipulations that require fine-grained temporal localization to mitigate severe digital security risks. The prohibitive cost of frame-level annotation makes weakly supervised methods a practical necessity, which rely only on video-level labels. To this end, we propose Reconstruction-based Temporal Deepfake Localization (RT-DeepLoc), a weakly supervised temporal forgery localization framework that identifies forgeries via reconstruction errors. Our framework uses a Masked Autoencoder (MAE) trained exclusively on authentic data to learn its intrinsic spatiotemporal patterns; this allows the model to produce significant reconstruction discrepancies for forged segments, effectively providing the missing fine-grained cues for accurate localization without demanding dense human annotations. To robustly leverage these indicators, we introduce a novel Asymmetric Intra-video Contrastive Loss (AICL). By focusing on the compactness of authentic features guided by these reconstruction cues, AICL establishes a stable decision boundary that enhances local discrimination while preserving generalization to unseen forgeries by advanced generative models. Extensive experiments on large-scale datasets, including LAV-DF, demonstrate that RT-DeepLoc achieves state-of-the-art performance in weakly-supervised temporal forgery localization.
On the Adversarial Robustness of Large Vision-Language Models under Visual Token Compression
arXiv:2601.21531v2 Announce Type: replace Abstract: Visual token compression is widely used to accelerate large vision-language models (LVLMs) by pruning or merging visual tokens, yet its adversarial robustness remains unexplored. We show that existing encoder-based attacks cannot fully disclose the robustness vulnerabilities of compressed LVLMs, due to an optimization-inference mismatch: perturbations are optimized on the full-token representation, while inference is performed through a token-compression bottleneck. To address this gap, we propose the Compression-AliGnEd attack (CAGE), which aligns perturbation optimization with compression inference without assuming access to the deployed compression mechanism or its token budget. CAGE combines (i) expected feature disruption, which concentrates distortion on tokens likely to survive across plausible budgets, and (ii) rank distortion alignment, which actively aligns token distortions with rank scores to promote the retention of highly distorted evidence. Across diverse representative plug-and-play compression mechanisms and datasets, our results show that CAGE consistently achieves lower robust accuracy than the baseline. This work highlights that robustness assessments ignoring compression can be overly optimistic, calling for compression-aware security evaluation and defenses for efficient LVLMs.
Crosstalk-free Chiral Anomaly Bulk States in Photonic Crystals
arXiv:2605.17717v1 Announce Type: new Abstract: Ultracompact cladding-free waveguide arrays with zero inter-channel spacing and negligible crosstalk open a new avenue for high-density integrated photonic circuits. However, existing cladding-free waveguide arrays typically rely on conventional trivial bulk modes, making them highly susceptible to scattering losses at sharp bends or in the presence of obstacles and defects. To overcome this limitation, we theoretically propose and experimentally demonstrate a robust, crosstalk-free, and cladding-free photonic waveguide array based on chiral anomaly bulk states (CABSs) in photonic crystals. By interfacing distinct Dirac photonic crystals that host Dirac cones at different high-symmetry points ({\Gamma} and K) in the Brillouin zone and carefully engineering the boundary conditions, the boundary-induced CABSs in adjacent channels become effectively decoupled due to a large momentum separation, thereby eliminating inter-channel crosstalk. More importantly, we experimentally demonstrate that these crosstalk-free CABSs are robust to perturbations, including metallic obstacles, air defects, and sharp bends. We further extend the CABS-based waveguide array to two dimensions and demonstrate a cladding-free triangular resonator and a crosstalk-free waveguide crossing, both of which are previously unattainable. Our work establishes a new design paradigm for cladding-free, crosstalk-free, and ultracompact topological photonic devices, paving the way for robust, highly integrated photonic circuits.
Patch-MoE Mamba: A Patch-Ordered Mixture-of-Experts State Space Architecture for Medical Image Segmentation
arXiv:2605.17719v1 Announce Type: new Abstract: CNN- and Transformer-based architectures have achieved strong performance in medical image segmentation, but CNNs are limited in modeling long-range dependencies, while Transformers often suffer from quadratic computational and memory complexity. State space models, especially Mamba-based networks, offer an efficient alternative with linear sequence complexity. However, existing Mamba segmentation models still face two limitations: pixel-wise directional scanning can disrupt local 2D spatial structure, and simple summation-based fusion of scan directions cannot adapt well to diverse object sizes, shapes, and boundaries. To address these issues, we propose \textit{Patch-MoE Mamba}, a patch-ordered mixture-of-experts state space architecture for medical image segmentation. It introduces a hierarchical patch-ordered scanning mechanism that preserves local spatial neighborhoods while capturing multi-scale context, and an MoE-based directional fusion module that adaptively combines multiple Mamba scanner outputs using four directional experts, a learnable concatenation expert, and residual directional aggregation. Experiments on five public polyp segmentation benchmarks and the ISIC 2017/2018 skin lesion segmentation datasets demonstrate the effectiveness and generality of Patch-MoE Mamba.
Geometry-Aware Surrogate for Real-Time Hydrodynamics Estimation of Autonomous Ground Vehicles in Amphibious Environments
arXiv:2605.18543v1 Announce Type: new Abstract: Autonomous ground vehicles operating in shallow water or flood-prone terrains require dynamic models that account for hydrodynamic forces. However, the simulation and planning tools currently available either lack the physical fidelity or are too computationally expensive to run in real time. This work presents a per-surface neural network surrogate that bridges this gap by predicting geometry-resolved hydrodynamic forces at real-time rates, trained entirely on high-fidelity CFD data from two geometrically distinct vehicles. A vehicle specific Signed Distance Field (SDF) provides per-surface submergence inputs, allowing the model to resolve how loading varies with vehicle geometry, depth, and flow direction. On held-out CFD data, the surrogate achieves a longitudinal-force symmetric MAPE (sMAPE) of 13\% and a vertical-force sMAPE of 3-12\%, with inference running under 0.9\,ms per sample. To evaluate the model under real-world conditions, water wading trials of a full-scale vehicle at different submersion depths are used. Motion capture derived kinematics serve as the surrogate inputs, and the resulting predictions are tested to reproduce known physical relationships between force, speed, and depth. The predicted drag follows quadratic speed scaling ($R^2 \geq 0.97$) and the buoyancy intercepts scale linearly with depth ($R^2 = 0.973$). Neither relationship is encoded in the model training loss, both emerge from the per-surface architecture summing individually predicted surface forces. The resulting framework provides a pathway for embedding physically grounded hydrodynamics into the simulation and planning loops that autonomous ground vehicles depend on in amphibious environments.
MoASE++: Mixture of Activation Sparsity Experts with Domain-Adaptive On-policy Distillation for Continual Test Time Adaptation
arXiv:2605.17743v1 Announce Type: new Abstract: Continual test-time adaptation adapts a source-pretrained model to non-stationary, unlabeled target streams while retaining past competence, yet texture-biased backbones risk error accumulation and catastrophic forgetting. Drawing inspiration from the process of decoupling shape and texture in the human visual system, we introduce MoASE, a plug-in mixture-of-experts that disentangles domain-agnostic structure from domain-specific texture using Activation Sparsity Experts with Spatial Differentiable Dropout, forming complementary high- and low-activation pathways, while high- and low-rank bottlenecks diversify representations. The Activation Sparsity Gate produces input-adaptive SDD thresholds for precise token selection, and the Domain-Aware Router assigns per-sample expert weights using texture-sensitive cues. To curb confirmation bias on unlabeled streams and stabilize supervision, we then introduce Domain-Adaptive On-Policy Distillation to constitute MoASE++, with an EMA-anchored on-policy reverse KL distillation and an augmentation policy conditioned on entropy and confidence that aligns predictions across the same views and improves the robustness-plasticity balance. Extensive experiments on classification (CIFAR-10/100-C, ImageNet-C) and semantic segmentation (Cityscapes->ACDC) demonstrate consistent state-of-the-art performance, offering a principled, controllable approach to continual adaptation in dynamic visual environments.
Unleashing Vision Transformer Potential In Image Quality Assessment via Global-Local Adaptive Interaction
arXiv:2605.17748v1 Announce Type: new Abstract: In the field of Blind Image Quality Assessment (BIQA), accurately predicting the perceptual quality of authentically distorted images remains highly challenging due to the diverse and complex distortions present in natural environments. Although existing methods have achieved notable accuracy, their scalability is often constrained by the high cost of subjective annotation and the limited size of available datasets. Recent advances in large-scale pre-trained vision models have introduced powerful semantic and representational capabilities, yet their application to IQA tasks is hindered by substantial computational demands and suboptimal fine-tuning efficiency. To overcome these limitations, we introduce the Global-Local Interaction Adapter (GLIA), a novel framework that effectively harnesses pre-trained Vision Transformers through a dual-stream feature extraction mechanism coupled with interactive global-local fusion. By jointly retaining global semantic information and fine-grained local details, our approach delivers superior prediction accuracy and robustness while requiring significantly fewer trainable parameters. Extensive experiments on multiple benchmarks validate the effectiveness and superiority of our approach.
Testable and Actionable Calibration for Full Swap Regret
arXiv:2605.17749v1 Announce Type: new Abstract: AI generated predictions increasingly inform decision making in critical tasks, and therefore must be trustworthy. One widely used measure of trustworthiness is calibration, which requires that the predictions match the true frequencies and can be treated like real probabilities of a given outcome. However, defining calibration is subtle, and designing good measures of calibration error has been an active topic of recent research. The first goal is to find calibration measures that are actionable, meaning they can inform decision makers about their utility loss when predictions are treated as true probabilities, which is known as swap regret. The second goal is to find calibration measures that are testable, meaning that calibration error can be measured from a small sample of predictions and outcomes. Although these are very basic requirements, there is no existing calibration measure that fully satisfies both properties, and all existing measures relax actionability by bounding a weaker notion of swap regret, or relax testability by having suboptimal estimation error. We introduce a new calibration measure, Soft-Binned Calibration Decision Loss (SCDL), which we prove is fully actionable without weakening either requirement, and testable with nearly optimal error rate. In addition, SCDL satisfies other desired properties such as continuity and consistency. We also provide a set of experiments confirming that the theoretical advantages of SCDL compared to other measures lead to better performance in practice.
Fast and accurate committor estimation for kinetics simulations
arXiv:2605.17753v1 Announce Type: new Abstract: Computing long-timescale kinetics of biomolecular processes remains a major challenge for atomistic simulations. A way out is to exploit local kinetic information to construct the global stationary flux across the reaction space. The committor serves as the optimal reaction coordinate for this purpose; however, its calculation is itself highly demanding. Here, we introduce a fast and accurate algorithm for committor estimation by leveraging highly parallelizable short trajectory simulations and analogue prediction. The resulting committor is represented via a neural network ansatz and subsequently coupled with the Milestoning method to predict the mean first passage time at very low computational cost. We demonstrate the robustness and efficiency of this committor-guided Milestoning (CoM) method through examples of increasing complexity.
Enhancing Table Reasoning with Deterministic Table-State Rewards
arXiv:2601.22530v2 Announce Type: replace Abstract: Large Language Models (LLMs) struggle with multi-step reasoning over structured tables. The primary reason is the lack of explicit supervision for intermediate reasoning states. Existing learned reward models or executor-based verifiers are either unscalable or rely on answer-checking environments unavailable for many tabular tasks. This leaves no signal that is scalable and grounded in the query. To address this, we introduce TABROUGE, a training-free and deterministic state reward. By adapting the Longest Common Subsequence (LCS) metric from text summarization to evaluate tabular states, TABROUGE assesses the lexical coverage and structural integrity of intermediate tables against the query without requiring learned models or external executors. Built upon this metric, we propose RE-TAB, a plug-and-play, training-free framework. RE-TAB reframes table reasoning as deterministic control over intermediate states, utilizing TABROUGE for stepwise feedback and trajectory-level test-time scaling (TTS) signals. Across six backbones and three benchmarks, RE-TAB improves accuracy by an average of 26.7 pp over no-reward baselines. It also reduces TTS samples by up to 33%. Preliminary GRPO experiments further indicate TABROUGE's viability as a scalable post-training reward, increasing gains by 8.34 pp. We further analyze failure modes of TABROUGE, including paraphrase under-rewarding and echo-column hacking, and identify when structure-aware lexical rewards remain reliable.