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01.
arXiv (CS.LG) 2026-06-16

KATANA: A Fast, Low-Power Mapping of Kalman Filters onto Edge NPUs for Real-Time Tracking

arXiv:2606.14992v1 Announce Type: cross Abstract: State estimation is the closed-loop core of every real-time tracking system, from radar surveillance and counter-UAV defense to autonomous driving and robotics. These deployments run on edge platforms, where defense systems mount on vehicles and drones, and civilian pipelines live on cars and handheld devices. Here, every additional watt of compute erodes mission duration or operational range. Two hard constraints follow: each new measurement must be fused before the next control cycle, and the total compute must fit within a strict battery and thermal power envelope. The Linear and Extended Kalman Filters (LKF, EKF) are dominant estimators on these systems, but today they execute almost exclusively on CPUs, which serialize multi-object tracking (MOT) updates, or on custom FPGA/ASIC accelerators that lengthen design cycles. Contemporary AI-PC SoCs, like the Intel Core Ultra Series 1 and 2, integrate a low-power, data-parallel Neural Processing Unit (NPU). We therefore ask whether the Kalman filter can be mapped onto this existing matrix engine to meet real-time and low-power budgets simultaneously, avoiding a dedicated accelerator and keeping the CPU and GPU free for primary workloads. We present KATANA, an NPU-aware optimization framework delivering the first end-to-end mapping of the LKF and EKF onto a commercial NPU, alongside a cross-platform characterization on shipping AI-PC silicon. KATANA applies three algebraic graph rewrites: subtract-to-add reformulation via a precomputed negative-projection matrix H_neg, static-shape tensor fusion, and block-diagonal batched parallelization, ensuring 100% of operations execute on the DPU matrix engine. On the Series 2, the optimized batched EKF reaches 223.35 FPS at 13.43 W active power, and the LKF reaches 408.73 FPS at 14.05 W, delivering up to a 97.9% reduction in dynamic energy versus the CPU implementation.

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

Optimal Deterministic Multicalibration and Omniprediction

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

03.
bioRxiv (Bioinfo) 2026-06-11

Combinatorial docking and molecular generation to navigate over 100-billion molecules for prospective ligand discovery

Commercially available make-on-demand libraries now exceed 100 billion compounds, requiring over 50 years to screen on 2,000 CPU cores using conventional docking. We present two complementary approaches to address this challenge. CombiDOCK, a combinatorial docking framework, enables exhaustive screening at the 100-billion scale within 40 days. MINT-Dock, a generative framework, accelerates navigation of this space by integrating CombiDOCK with Monte Carlo Tree Search. Benchmarked on 46 diverse targets, CombiDOCK matched full-molecule docking accuracy, and MINT-Dock achieved a 4,800-fold enrichment over random selection. Compared with prior billion-scale brute-force campaigns against {sigma}2, VMAT2, and VAChT, prospective CombiDOCK screens of the 100-billion-molecule library yielded higher hit rates and more potent ligands, while MINT-Dock achieved comparable outcomes across single- and multi-target objectives with >20-fold computational cost reductions. Docking-predicted poses of the best VAChT-binding compounds were confirmed by cryo-EM structures. These methods provide exhaustive and generative paths for navigating the trillion-molecule frontier of drug discovery.

04.
arXiv (CS.CV) 2026-06-11

Towards Fully Automated Exam Grading: Fairness-Aware Recognition of Handwritten Answers with Foundation Models

Correcting handwritten exams by hand is time-consuming and error-prone, particularly for large cohorts, while fully digital exams tend to force a didactic narrowing towards closed question formats. A practical middle ground keeps paper-based, problem-oriented tasks but records the assessment-relevant answers as single capital letters in a table that a machine can read. The open question is whether this reading can be made accurate and, above all, fair enough for unsupervised grading. Earlier automated approaches reached only about 88%–91% recognition – too low – and failed on the cases that matter most: answers placed outside the cell, crossed out, or written in cursive. We show that general-purpose vision-language foundation models (VLMs), which interpret the page rather than match pixel templates, close this gap. On a benchmark of 61 anonymised exams (3141 answer positions) the best model reaches 98.4% accuracy, well above the previous baseline. Crucially, we centre the evaluation on fairness: we distinguish false negatives (a correct answer marked wrong, which disadvantages the student) from false positives, and a lightweight prompt that supplies the reference solution as context lowers the false-negative rate to 0.58%. Under an exemplary grading scheme only three of the 61 exams would be graded worse, all caught by a student self-review step. Fully automated, fairness-aware exam grading at scale is therefore defensible; we release the anonymised benchmark to support reproducibility.

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

A New Perspective on Precision and Recall for Generative Models

arXiv:2511.02414v3 Announce Type: replace Abstract: With the recent success of generative models in image and text, the question of their evaluation has recently gained a lot of attention. While most methods from the state of the art rely on scalar metrics, the introduction of Precision and Recall (PR) for generative model has opened up a new avenue of research. The associated PR curve allows for a richer analysis, but their estimation poses several challenges. In this paper, we present a new framework for estimating entire PR curves based on a binary classification standpoint. We conduct a thorough statistical analysis of the proposed estimates. As a byproduct, we obtain a minimax upper bound on the PR estimation risk. We also show that our framework extends several landmark PR metrics of the literature which by design are restrained to the extreme values of the curve. Finally, we study the different behaviors of the curves obtained experimentally in various settings.

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

Quantum Simulation of Spin-Dependent Electron Transfer in a Synthetic Chiral Lattice with a Trapped Ion

arXiv:2606.13930v1 Announce Type: new Abstract: Electron transfer through chiral structures can exhibit spin asymmetry, known as the chiral-induced spin selectivity effect, whose microscopic origin remains an open question. While path-interference within the chiral moiety has been proposed as a key mechanism, its experimental validation requires precise and versatile tunability of system parameters. Here we implement a programmable quantum simulation of spin-dependent electron transfer in a donor–chiral-bridge–acceptor model using a trapped ion. The bridge is encoded in internal states of the ion with tunable nearest- and next-nearest-neighbor couplings, while donor and acceptor states are coupled via a spectator bosonic motional mode. We observe spin-dependent interference within the bridge, and further reveal spin-dependence in donor-to-acceptor transfer dynamics, controlled by amplitude and phase of the coupling parameter. Our results identify interference among spin-dependent pathways as a microscopic origin of spin-dependent transfer, and open a route toward quantum simulations of complex chiral lattices with multi-level and bosonic degrees of freedom.

07.
arXiv (CS.CV) 2026-06-12

SpatialClaw: Rethinking Action Interface for Agentic Spatial Reasoning

Spatial reasoning, the ability to determine where objects are, how they relate, and how they move in 3D, remains a fundamental challenge for vision-language models (VLMs). Tool-augmented agents attempt to address this by augmenting VLMs with specialist perception modules, yet their effectiveness is bounded by the action interface through which those tools are invoked. In this work, we study how the design of this interface shapes the agent's capacity for open-ended spatial reasoning. Existing spatial agents either employ single-pass code execution, which commits to a full analysis strategy before any intermediate result is observed, or rely on a structured tool-call interface that often offers less flexibility for freely composing operations or tailoring the analysis to each task. Both designs offer limited flexibility for open-ended, complex 3D/4D spatial reasoning. We therefore propose SpatialClaw, a training-free framework for spatial reasoning that adopts code as the action interface. SpatialClaw maintains a stateful Python kernel pre-loaded with input frames and a suite of perception and geometry primitives, letting a VLM-backed agent write one executable cell per step conditioned on all prior outputs, enabling the agent to flexibly compose and manipulate perception results and adapt its analysis to both intermediate text and visual observations and the demands of each problem. Evaluated across 20 spatial reasoning benchmarks spanning a broad range of static and dynamic 3D/4D spatial reasoning tasks, SpatialClaw achieves 59.9% average accuracy, outperforming the recent spatial agent by +11.2 points, with consistent gains across six VLM backbones from two model families without any benchmark- or model-specific adaptation.

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

HEad and neCK TumOR (HECKTOR) 2025: Benchmark of Segmentation, Diagnosis, and Prognosis in Multimodal PET/CT

Head and neck cancers (HNC) represent a significant global health burden, with accurate tumor delineation being essential for effective radiotherapy planning. The complexity of the oropharyngeal anatomy, combined with the heterogeneous appearance of tumors on imaging, makes manual segmentation time-intensive and subject to inter-observer variability. Beyond segmentation, predicting long-term clinical outcomes, such as recurrence-free survival (RFS), and determining human papillomavirus (HPV) status from noninvasive imaging, remain challenging yet clinically valuable goals. The HECKTOR 2025 challenge addresses these needs by establishing a comprehensive benchmark for automated HNC analysis using multimodal PET/CT imaging and electronic health records. Building on previous editions (2020-2022), this challenge features an expanded multi-institutional dataset comprising over 1,100 patients from 10 centers worldwide. Participants were tasked with three complementary objectives: (1) segmenting primary gross tumor volumes (GTVp) and metastatic lymph nodes (GTVn), (2) predicting recurrence-free survival, and (3) classifying HPV status. The challenge attracted 35 registered teams, with 15 final submissions evaluated on a held-out test set. Top-performing algorithms achieved a mean Dice similarity coefficient of 0.75 for segmentation, a concordance index of 0.66 for survival prediction, and a balanced accuracy of 0.56 for HPV classification. This paper presents a comprehensive analysis of the submitted methodologies, evaluates their performance across different lesion characteristics, and discusses their implications for clinical translation in automated oncology workflows and decision support systems.

09.
arXiv (CS.AI) 2026-06-12

GeoNatureAgent Benchmark: Benchmarking LLM Agents for Environmental Geospatial Analysis Across Frontier and Open-Weight Foundation Models

arXiv:2606.12821v1 Announce Type: new Abstract: Environmental scientists spend disproportionate effort on data wrangling rather than analysis, and AI agents that automate geospatial workflows remain unvalidated: no benchmark evaluates agents operating through structured tool calling against real APIs. We introduce the GeoNatureAgent Benchmark, the first benchmark for environmental analysis agents that operate via structured tool calls to a production-style geospatial API. It comprises 93 tasks across 18 categories, covering municipality analysis, multi-turn conversation, spatial reasoning, cross-indicator synthesis, error handling and recovery, ranking, comparison, multilingual understanding, habitat analysis, and task rejection. Tasks are evaluated against an open, self-hostable API serving three environmental indicators across Spain and Portugal via sixteen tools. We evaluate seven LLMs (Claude Sonnet 4, DeepSeek V3.2, GLM-5, Gemini 2.5 Pro, Qwen3-235B, GPT-OSS-120B, Llama 4 Scout) under three temperature-1.0 seeds, reporting capability and per-case cost as orthogonal axes. We find: (1) Claude Sonnet 4 leads at 60.8% +/- 0.8%, followed by DeepSeek V3.2 at 56.3% +/- 3.1%, with no other model above 51%; (2) the cost-accuracy Pareto frontier is occupied mostly by open-weight models, with DeepSeek V3.2 offering 93% of Claude's capability at 11x lower cost ($0.011/case); (3) comparison tasks remain universally unsolved (0% on close-value comparisons), exposing systematic reasoning limits; and (4) structured tool calling against a real API is more discriminative than general-purpose GIS benchmarks, with accuracies 25-35 points lower. We further show extensibility by integrating BigEarthNet V2 land cover for Portugal alongside Spanish CO2 and erosion indicators. The benchmark, harness, and self-hostable API are publicly available.

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

FastMix: Fast Data Mixture Optimization via Gradient Descent

arXiv:2606.14971v1 Announce Type: cross Abstract: While large and diverse datasets have driven recent advances in large models, identifying the optimal data mixture for pre-training and post-training remains a significant open problem. We address this challenge with FASTMIX, a novel framework that automates data mixture discovery while training only a single proxy model. Instead of relying on predefined heuristics or resource-intensive simulations, FASTMIX jointly optimizes mixture coefficients and model parameters, substantially improving efficiency and scalability over prior approaches. At the core of FASTMIX is a reformulation of mixture selection as a bilevel optimization problem. Under this reformulation, we show that optimizing mixture ratios is mathematically equivalent to assigning per-source loss weights under uniform source sampling. This embeds the mixture coefficients directly into the differentiable iterative optimization objective, enabling efficient, gradient-based optimization of both mixture and model. To solve the optimization problem, FASTMIX implements an approximate iterative optimization procedure, alternating between (i) updating model parameters on data sampled according to current mixture ratios (inner loop) and (ii) updating mixture ratios based on validation feedback (outer loop). Across pre- and post-training, FASTMIX outperforms baselines while drastically reducing search cost. Code (https://github.com/hrtan/fastmix)

11.
arXiv (math.PR) 2026-06-16

Effective Resistances and Commute Times in Sparse Random Geometric Graphs

arXiv:2606.14895v1 Announce Type: new Abstract: The commute time between two nodes in a network - the expected number of steps for a random walk to travel from one node to the other and then return - is a metric of broad importance arising in community detection, network routing, dimensionality reduction, and diffusion modeling. For random geometric graphs (RGGs), in which nodes are placed at random in a spatial domain and connected pairwise wherever their Euclidean distance is below a threshold radius, the relationship between commute times and the embedding geometry remains poorly understood outside very dense settings (where the role of the geometry disappears and commute times degenerate to a sum of inverse degrees). We develop and numerically validate a model for approximating commute times in sparse RGGs on a torus by combining theoretically motivated geometric contributions with an inverse degree sum. The geometric terms include a universal logarithmic contribution from the Laplacian, a quadratic correction encoding the compact topology of the torus, and a quartic angular term reflecting the square anisotropy of the domain. We fit this model to samples of node pairs across a range of graph sizes and mean degrees, demonstrating good predictive performance and that the geometric terms contribute significantly to model fit. We then study the continuous perturbation of the model from a regular square lattice to a fully random geometric graph, further validating the functional model form through this transition and showing how commute times in sparse RGGs retain meaningful geometric information about the embedding space.

12.
medRxiv (Medicine) 2026-06-15

Comparative Analysis of Machine Learning Models vs. Traditional Clinical Calculators for Cardiovascular Risk Prediction

Background: Cardiovascular diseases (CVD) remain the leading global cause of mortality, responsible for approximately 31% of all deaths worldwide in 2021. Traditional risk calculators, including Framingham, ASCVD, SCORE, and SCORE2, have long constituted the cornerstone of primary prevention strategies; however, they were derived predominantly from high-income European and North American populations, thereby limiting their predictive accuracy in diverse epidemiological contexts, particularly among Hispanic/Latino communities. Machine learning (ML) offers an alternative to capture the non-linear interactions inherent in biomedical data. Objective: The present study develops and validates ML-based models for cardiovascular mortality prediction using the National Health and Nutrition Examination Survey (NHANES) 1999-2018 dataset, and systematically compares their discriminative performance against eleven conventional clinical CVD risk calculators. Materials and Methods: A dedicated software platform, "CardioPrediQ," was designed to integrate multiple CVD calculators with ML-based risk assessment. A cohort of 12,847 participants with 16 predictor variables was derived from NHANES. Six algorithms (Logistic Regression, Cox Proportional Hazards, Gradient Boosting, AdaBoost, Random Forest, and Extra Trees) were trained in combination with six class-balancing strategies, yielding 36 model configurations. All models were trained on a stratified 70/30 split and calibrated using the Saerens prior probability adjustment method. Performance was evaluated using AUC-ROC, sensitivity, specificity, F1-score, and a weighted composite score. DeLong's test was employed to assess the statistical significance of AUC differences between the best-performing ML model and each conventional calculator. Results: Gradient Boosting with 2:1 oversampling and Saerens calibration achieved the best overall performance (AUC = 0.8934; composite score = 0.7904), outperforming all traditional calculators in composite ranking. The top six positions were occupied exclusively by ML and statistical models. The mean age of cardiovascular decedents was 67.43 years compared with 47.74 years among survivors. DeLong's test confirmed statistical superiority over six traditional CVD calculators (p < 0.05), whereas the difference against the top-performing calculators (ASCVD, HEARTS Caribbean, ASCVD Colombia, SCORE2, HEARTS North America) did not reach statistical significance. Age dominated feature importance at 41.2% relative weight, followed by systolic blood pressure (18.7%). Saerens calibration reduced the Brier score from 0.1286 to 0.1158, substantially improving probability calibration. Conclusions: ML models demonstrated superior composite performance over traditional calculators. The statistical equivalence with the highest-performing conventional calculators in the NHANES cohort is context-dependent and validates the methodological pipeline. The CardioPrediQ platform addresses the critical need for integrated, scalable CVD risk assessment tools, which is particularly relevant for Latin American populations where calculator validation remains limited. These findings support the integration of calibrated ML-based risk prediction into clinical practice while underscoring the importance of probability calibration for informed clinical decision-making.

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

Forecasting Is Not Attribution: Localizing Decoder Bypass in Graph-Based Neural Marketing Mix Models

arXiv:2606.12687v1 Announce Type: new Abstract: Marketing mix models are used to forecast business outcomes and to attribute those outcomes to marketing channels, but these goals are not equivalent. We study a failure mode in graph-based neural MMM called attribution bypass: a high-capacity decoder can obtain low forecasting error through target autoregression, dense communication, co-movement, context, or latent memory while failing to route counterfactual sensitivity through the graph used as the attribution object. We introduce DICE-MMM as a bounded diagnostic and training framework. We do not claim that observational neural MMM identifies causal effects. Instead, DICE separates three questions often conflated in graph-based MMM: graph recovery, forecasting accuracy, and whether the trained decoder's perturbation-induced influence is graph aligned. Stage 1 trains a graph encoder with a restricted graph-mediated decoder. Stage 2 freezes the selected encoder and trains a graph-safe latent decoder whose cross-node communication must pass through the supplied graph. Decoder use is evaluated with CIG, AR-CIG, and graph-swap tests. Across controlled R/d/T swaps and an external multi-graph rawlog stress test, DICE improves stable graph recovery over CausalMMM. The experiments show that forecasting accuracy is not an attribution certificate: in a sparse-target benchmark, no-graph and full-graph decoders achieve MSE@7 around 0.004 while AR-CIG nAUPRC remains near or below zero, whereas an oracle graph reaches 0.807 +/- 0.129 at comparable MSE. Frozen graph-swap localizes the bottleneck: the same DICE-hard-trained decoder moves from nAUPRC -0.044 +/- 0.006 under learned graph inputs to 0.894 +/- 0.027 with the oracle graph. The contribution is a stress test and failure-localization framework showing that low MSE can hide attribution bypass and that the unresolved bottleneck is graph-support selection, not forecasting or decoder capacity.

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

Local correlations in long-range dual-unitary kicked Hamiltonian chains

arXiv:2606.13857v1 Announce Type: new Abstract: Many-body Floquet models with exact space–time symmetry, such as the kicked Ising spin chain (KIC), provide natural examples of systems with dual-unitary dynamics. The requirement of exact space–time symmetry is, however, highly restrictive, as it permits only nearest-neighbor interactions. Based on a pair of Hadamard matrices, we construct a wide family of dual-unitary kicked spin chains with long-range interactions. We show that local two-point correlations in such models propagate along the light-cone edges \( |n| = r|t| \), where \(r\) is the interaction range, and can be derived analytically for operators with local support. This approach is illustrated using the example of a kicked Ising spin chain with next-to-next-neighbor interactions.

15.
PLOS Medicine 2026-05-20

Associations between hematologic dynamics during pregnancy and obstetric complications: A retrospective observational study

by Veronica Tozzo, Rachel Petherbridge, Kaitlyn James, Sarah Hsu, Deepti Pant, Chloe Michalopoulos, Brody H. Foy, Tanayott Thaweethai, Christopher Mow, Jacqueline Maya, Carolina Batlle Camero, Lydia Shook, Kathryn J. Gray, Logan Mauney, John M. Higgins, Camille E. Powe Background Pregnancy alters hematologic state as measured by complete blood count (CBC), but the longitudinal changes in CBC indices that define healthy pregnancies are not well established. In a large cohort based at an academic health system in the United States, we aimed to define reference intervals and typical longitudinal changes in CBC indices during pregnancy. We then tested for associations between extreme CBC values for gestational age or extreme longitudinal changes in CBC indices and obstetric complications. Methods and findings We studied nine CBC indices in individuals with singleton pregnancies who delivered after 30 weeks’ gestation and presented for prenatal care prior to 20 weeks. The electronic health record (EHR)-based Maternal Health Cohort (Massachusetts General Hospital; 1998–2016) formed our discovery cohort of 45,992 pregnancies, 18% of which had relevant complications. We developed a validation cohort of 48,868, 27% with complications from EHR data in the Mass General Brigham healthcare system from 2016 to 2024. In pregnancies without complications in the discovery cohort, we derived gestational-age-specific reference intervals (2.5th–97.5th percentile) and established typical intra-pregnancy longitudinal changes. In the validation cohort, we then tested CBC values outside of the 26–29 weeks’ gestation reference interval and CBC rare changes (uncommon changes in magnitude and direction) between 7–14 and 26–29 weeks’ gestation for association with a composite outcome (hypertensive disorders of pregnancy, small for gestational age birthweight, preterm birth) and its individual components using generalized estimating equations. Derived reference intervals differed from those in the literature for mean red cell volume, mean red cell hemoglobin, red cell count, and mean red cell hemoglobin concentration; reference intervals for other indices were similar to those previously published. In validation, hematocrit, hemoglobin, and red cell count values above their gestational-age specific reference intervals were associated with increased risk of the composite obstetric outcome: odds ratios (ORs) of 1.4 (95% CI [1.2, 1.5] p 

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

Doeblin Curves

arXiv:2606.19859v1 Announce Type: cross Abstract: Recent research on Doeblin coefficients has shed light on their usefulness as a multi-way generalization of the Dobrushin contraction coefficient for TV distance, in a separate vein from their classic role in the theory of Markov chain ergodicity. However, strong conditions, such as being bounded away from 0, are typically necessary for Doeblin coefficients to establish the existence of information contraction. Building on recently formulated concepts of nonlinear information contraction, we aim to propose a finer-grained Doeblin-based characterization of multi-way contraction behavior which yields non-vacuous contraction guarantees even for channels whose Doeblin coefficient is 0. To this end, we introduce the notion of a Doeblin curve – a nonlinear function which quantifies the contraction behavior of a Markov kernel on collections of input distributions at specific levels of divergence and power. Through the course of our analysis, we develop a new variational characterization of Doeblin coefficients, present several properties of Doeblin curves, define several versions of power-constrained Doeblin curves, and derive upper and lower bounds using our aforementioned variational characterization. We then utilize these results in diverse areas, including generalization bounds for noisy iterative optimization, error bounds for reliable computation with noisy circuits, and differential privacy guarantees for online iterative algorithms. In particular, we extend results in these areas to broader domains or group settings, leveraging Doeblin curves to reveal finer-grained contraction phenomena than Doeblin coefficients.

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

Learning Topological Representations for Molecular Dynamics

arXiv:2606.14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings. Designing descriptors that are both expressive and broadly applicable, however, remains challenging. We study persistent homology (PH) as a general-purpose representation for MD and introduce the masked Flood complex, a protein-tailored modification of a recently introduced simplicial complex construction that emphasizes inter-residue structure at low computational cost. Vectorized persistence diagrams then provide information-rich, geometry-aware summaries of protein conformations, which we evaluate on protein class prediction, frame-level observable regression, and Markov state model (MSM) estimation from learned low-dimensional coordinates in a single shared representation space. Results on the mdCATH dataset show that PH-based descriptors are competitive across tasks, with masked Flood PH yielding the most consistent overall performance. Further, when using topologically-informed MSMs as a drop-in replacement within the recent MarS-FM framework for generative modeling of protein conformations, we obtain consistently better ensemble statistics than MSMs based on physical observables. Finally, we explore the transferability of the generative model to qualitatively different, fast folding, proteins.

18.
arXiv (CS.LG) 2026-06-11

PCA-Enhanced Adaptive NVAR Framework for High-Resolution Sea Surface Temperature Forecasting in the East Sea

arXiv:2606.12141v1 Announce Type: new Abstract: Accurate forecasting of sea surface temperature (SST) in regional seas such as the East Sea is crucial for monitoring marine ecosystems, assessing climate risks, managing fisheries, and conducting naval operations. Traditional numerical ocean models provide reliable predictions but are computationally expensive and often unsuitable for real-time forecasting. Many deep learning methods also struggle with high-dimensional spatiotemporal ocean data and experience error accumulation over longer forecasting periods. This study builds on our previously proposed Adaptive Next-Generation Reservoir Computing (Adaptive NVAR) framework, initially introduced and tested on synthetic dynamical systems, and extends it to ocean forecasting. We present a reduced-order forecasting framework that combines Singular Value Decomposition (SVD) with Adaptive NVAR to predict SST dynamics in the East Sea. SST fields are compressed into a low-dimensional representation using SVD, which extracts dominant modes of ocean variability. Adaptive NVAR models the temporal evolution of these latent states, and the predicted states are reconstructed into SST forecasts. We evaluate the framework using regional ocean datasets and compare it with the standard NG-RC/NVAR. Results show that Adaptive NVAR consistently achieves lower forecasting errors across multiple prediction horizons. In addition, SVD reduces computational complexity, resulting in a fast and scalable framework suitable for real-time ocean forecasting.

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

CoRA: Confidence-Rationale Alignment for Reliable Chain-of-Thought Reasoning

Chain-of-thought (CoT) reasoning can improve LLM performance, but high answer confidence may be misleading when the accompanying CoT rationale is plausible yet incomplete or poorly supported. We study confidence–rationale alignment: whether a model's confidence in its committed answer is justified by its generated rationale. We introduce a GRPO-based reinforcement learning framework that jointly rewards answer correctness, committed-answer probability, and rubric-based rationale support, where the rubric assesses grounding, coherence, task match, and connection to the selected answer without revealing the gold answer to the judge. Across MedQA, MathQA, and OpenBookQA using three open-weight LLMs, our method reduces the confidence–rationale alignment error by up to 26.51% compared with untuned checkpoints, SFT, and correctness-only GRPO, while maintaining competitive accuracy and often improving calibration. These results show that reliable CoT reasoning requires not only confident answers, but rationales that substantively support them.

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

Enhanced Sensitivity near a Quantum Exceptional Point in the Absence of Engineered Dissipation

arXiv:2606.16060v1 Announce Type: new Abstract: Non-Hermitian systems exhibit phenomena absent from Hermitian systems, including exceptional points (EPs), at which two or more eigenvectors coalesce. Conventional implementations rely on gain and loss, which strongly limit quantum coherence. Here, following a proposal by Wang and Clerk (PRA 2019), we realize a closed four-mode quantum system that emulates the dynamics of a PT dimer - two coupled resonators with balanced gain and loss - without engineered dissipation. The four modes are implemented as harmonics of a superconducting coplanar-waveguide resonator, with parametric couplings engineered using a current-pumped SNAIL. We use this device as a sensor for small variations in the PT dimer coupling strength. From signal-to-noise-ratio measurements, we observe enhanced sensitivity near the EP in a non-quantum-limited regime.

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

PoQ-Judge: A Multi-Architecture Evaluation Framework for Cost-Aware Proof-of-Quality in Decentralized LLM Inference

Decentralized LLM inference networks need lightweight, reference-free quality evaluation for Proof of Quality (PoQ). We present PoQ-Judge, a framework that trains dedicated judge models to score query-output pairs without ground-truth references. We study three architectures across the quality-cost tradeoff: a TextCNN judge, a MiniLM cross-encoder, and a DeBERTa judge. Using two-stage training on UltraFeedback plus GPT-labeled in-domain data, the best model reaches 0.747 Pearson correlation with the ground-truth proxy on a held-out test set, outperforming reference-based evaluators from prior work. As a reference-free component in composite scoring, it achieves 0.645 Pearson correlation, matching the best single reference-based evaluator while removing the need for reference answers. We also show that online calibration identifies semantic quality as the dominant dimension and that cascade evaluation reduces cost by 72.7 percent with only modest quality loss. Results are much stronger on QA than summarization, pointing to proxy quality as the main remaining limitation.

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

CTS-MoE: Implicit Terrain Adaptation via Mixture-of-Experts for Perceptive Locomotion

arXiv:2606.19633v1 Announce Type: cross Abstract: Perceptive legged locomotion over discontinuous terrain (e.g., stairs, gaps, and obstacles) requires adaptive behavior, as a single conservative gait cannot produce the anticipatory maneuvers needed for abrupt topology changes. Cast as multi-task reinforcement learning, this problem introduces a tension between sharing and separation. Tasks use a common locomotion base but have conflicting rewards, so a policy must share behavior while avoiding value interference. Prior work addresses only one side, with monolithic policies sacrificing specialization and hierarchical sub-policies sacrificing generalization across transitions and unseen terrain. We propose CTS-MoE, which combines a dense mixture-of-experts actor with perception-based gating to compose shared behaviors and a multi-critic with task-specific value heads to prevent interference. The model is trained end-to-end in a single-stage concurrent teacher-student setup that handles partial observability and avoids sequential distillation, with task labels used only during training. At deployment, routing depends solely on perception, allowing terrain adaptation without a high-level selector or terrain classifier. Experiments on a Unitree Go1 in simulation and on hardware across seen and unseen terrains show task-aware specialization, with lower tracking error and higher success rates than monolithic baselines. Project Website: https://cts-moe.github.io/ .

23.
arXiv (CS.LG) 2026-06-11

From inverse problems to neural operators: prediction, mechanism, and generalization of data-driven models

作者:

arXiv:2606.08956v2 Announce Type: replace Abstract: Scientists have historically relied on mathematical models based on differential equations to relate system inputs – forces, fluxes, or heat sources – to outputs, such as displacement, velocity, concentration, and temperature. These models rely on deep domain knowledge to determine the form of the governing differential equation, which is then calibrated with data by solving an inverse problem. In recent years, the field of Scientific Machine Learning has introduced a variety of alternative modeling strategies for physical systems. A method called Sparse Identification of Nonlinear Dynamics learns the governing equation as a sparse linear combination of terms in a user-defined library. Neural Ordinary Differential Equations construct the governing equation by taking in the state and its derivatives at the input layer of a neural network. Entirely foregoing the modeling framework of differential equations, neural operators directly learn a non-linear mapping between the system inputs and outputs. From inverse problems to neural operators, all of these modeling strategies can be conceptualized as data-driven machinery to predict a system's response over a range of inputs. It is then natural to wonder how exactly these various strategies relate to each other, and whether they can be neatly taxonomized. Drawing from the philosophical literature on scientific models, we argue that many model types have a common structure, differing only in the assumed model class of the input-output relation they define. Connecting to philosophical ideas on mechanism, and arguing that data from physical systems arises from solutions to parsimonious differential equations, we propose that only certain models are capable of mechanism discovery, and thus generalization. Our analysis is intended to unite apparently disparate modeling strategies and provide insight into their appropriate use cases.

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arXiv (CS.CL) 2026-06-16

RoTRAG: Rule of Thumb Reasoning for Conversation Harm Detection with Retrieval-Augmented Generation

Detecting harmful content in multi turn dialogue requires reasoning over the full conversational context rather than isolated utterances. However, most existing methods rely mainly on models internal parametric knowledge, without explicit grounding in external normative principles. This often leads to inconsistent judgments in socially nuanced contexts, limited interpretability, and redundant reasoning across turns. To address this, we propose RoTRAG, a retrieval augmented framework that incorporates concise human written moral norms, called Rules of Thumb (RoTs), into LLM based harm assessment. For each turn, RoTRAG retrieves relevant RoTs from an external corpus and uses them as explicit normative evidence for turn level reasoning and final severity classification. To improve efficiency, we further introduce a lightweight binary routing classifier that decides whether a new turn requires retrieval grounded reasoning or can reuse existing context. Experiments on ProsocialDialog and Safety Reasoning Multi Turn Dialogue show that RoTRAG consistently improves both harm classification and severity estimation over competitive baselines, with an average relative gain of around 40% in F1 across benchmark datasets and an average relative reduction of 8.4% in distributional error, while reducing redundant computation without sacrificing performance.

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arXiv (CS.AI) 2026-06-16

Fusion is not one-size-fits-all: Cross-Modal Representation Alignment for Time-to-Event Modeling

arXiv:2606.15038v1 Announce Type: new Abstract: Accurate time-to-event (TTE) prediction from multimodal clinical data remains challenging due to modality imbalance and distribution shift. We introduce a foundation model-driven framework for cross-modal representation alignment between CT imaging and longitudinal EHR data, designed to generalize across tasks and institutions. CT and EHR modalities are encoded independently using domain-specific foundation models and aligned in a shared latent space through four principled fusion strategies: late fusion, contrastive alignment, cross-attention, and co-attention. We evaluate two clinically distinct TTE tasks: pulmonary embolism (PE) mortality and cardiovascular disease (CVD) outcomes, on large-scale multi-institutional cohorts (PE: N=3,099 train; 1,098 internal; 435 external; CVD: N=2,951 train; 837 internal; 682 external). Fusion consistently improves concordance index by 1.5-5.4% over unimodal baselines when modalities contribute comparably. Overall, contrastive multimodal fusion, particularly with CLMBR representations, provided the most consistent and statistically robust improvements, especially for PE mortality prediction. For MACE, cross-attention (one-hot) achieved the highest internal performance and image-guided co-attention achieved the best external performance. We therefore introduce a generalizable foundation model-based cross-modal alignment framework and provide the first systematic analysis of fusion behavior under modality imbalance in TTE prediction. Our results establish task-aware multimodal alignment as a necessary design principle for robust generalization and scalable clinical deployment.