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01.
arXiv (CS.LG) 2026-06-12

Central Limit Theorems for Stochastic Gradient Descent Quantile Estimators

arXiv:2503.02178v3 Announce Type: replace-cross Abstract: This paper develops asymptotic theory for quantile estimation via stochastic gradient descent (SGD) with a constant learning rate. The quantile loss function is neither smooth nor strongly convex. Beyond conventional perspectives and techniques, we view quantile SGD iteration as an irreducible, periodic, and positive recurrent Markov chain, which cyclically converges to its unique stationary distribution regardless of the arbitrarily fixed initialization. To derive the exact form of the stationary distribution, we analyze the structure of its characteristic function by exploiting the stationary equation. We also derive tight bounds for its moment generating function (MGF) and tail probabilities. Synthesizing the aforementioned approaches, we prove that the centered and standardized stationary distribution converges to a Gaussian distribution as the learning rate $\eta\rightarrow0$. This finding provides the first central limit theorem (CLT)-type theoretical guarantees for the quantile SGD estimator with constant learning rates. We further propose a recursive algorithm to construct confidence intervals of the estimators with statistical guarantees. Numerical studies demonstrate the effective finite-sample performance of the online estimator and inference procedure. The theoretical tools developed in this study are of independent interest for investigating general SGD algorithms formulated as Markov chains, particularly in non-strongly convex and non-smooth settings.

02.
arXiv (CS.CV) 2026-06-11

Beyond Dark Knowledge: Mixup-Based Distillation for Reliable Predictions

Knowledge Distillation (KD) and mixup have proven effective at inducing smoothness in class boundaries; KD captures inherent class relationships in probability distributions, and mixup enforces them through convex combinations of inputs. Their interaction, however, remains poorly understood, particularly when mixup is applied only during student training. In this setting, the teacher is queried on inputs drawn from a vicinal distribution it never saw during training, a controlled mismatch whose effect on knowledge transfer has not been characterised. We show that this mismatch causes the teacher's supervisory signal to be dominated by distributional confusion rather than inter-class structure. Despite it, the student does not merely imitate the teacher: it independently acquires greater linearity in the vicinal region, a structural property that the teacher lacks, and goes beyond dark-knowledge transfer. KD with mixup consistently improves student accuracy and reduces overconfidence by an order of magnitude relative to the baseline, across CIFAR and ImageNet with varying-capacity teachers. Crucially, calibration propagates from teacher to student independently of accuracy transfer, and temperature scaling governs a measurable accuracy-calibration trade-off that becomes more pronounced under vicinal training. These results reframe mixup distillation not as a degraded version of standard KD, but as a richer transfer channel that simultaneously shapes discriminative performance, uncertainty estimation, and representational geometry.

03.
arXiv (quant-ph) 2026-06-11

A Cryogenic Uniaxial Strain Cell for Quantum Devices

arXiv:2606.11485v1 Announce Type: new Abstract: Mechanical strain is a powerful resource for tuning quantum systems, but existing piezoelectric strain cells are generally optimized for fragile, high-aspect-ratio single crystals rather than the thick, square-profile chips typical of semiconductor quantum devices. Furthermore, adapting these cells for qubits requires accommodating dense RF and DC wiring while maintaining strict electrical isolation from high-voltage piezo actuators. Here, we present a piezoelectric uniaxial strain cell designed to homogeneously strain thick, square-profile substrates. We introduce a highly symmetric dual-chip loading configuration that effectively suppresses flexural deformation and shear stress. The cell integrates a high-density RF/DC interposer to support standard wire bonding and encloses the actuators in a grounded Faraday cage to prevent unwanted Stark shifts in the device layer. Finite element simulations confirm that combining stiff actuators with this symmetric mounting drastically improves strain homogeneity. Finally, we validate the apparatus experimentally by applying uniaxial strain to a 200 $\mu$m thick silicon die. Surface strain measurements demonstrate an applied strain of 215 $\mu\epsilon$ for 200 V applied piezo bias.

04.
arXiv (CS.CL) 2026-06-18

MCompassRAG: Topic Metadata as a Semantic Compass for Paragraph-Level Retrieval

Retrieval-augmented generation (RAG) systems depend critically on how documents are chunked and searched. Fine-grained chunks can improve retrieval precision but expand the search space, increasing latency and cost; larger chunks reduce the number of candidates but make dense similarity less reliable, as the representation for each chunk mixes multiple topics and introduces more semantic noise. This trade-off becomes especially limiting in deep research tasks, where retrieval must be both fast and precise across large, heterogeneous corpora. We introduce MCompassRAG, a metadata-guided retrieval framework that uses topic-level signals as a semantic compass for selecting relevant evidence. Instead of relying only on cosine similarity between queries and noisy chunk embeddings, MCompassRAG enriches chunk representations with topic metadata in the same embedding space and trains a lightweight retriever through LLM-teacher distillation. At inference time, MCompassRAG performs topic-aware retrieval without additional LLM calls, improving both efficiency and evidence quality. Across six complex retrieval benchmarks, MCompassRAG improves information efficiency (IE) by 8.24% on average with over 5 times lower latency than the strongest efficient RAG baselines. Code is available on https://github.com/AmirAbaskohi/MCompassRAG.

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

XMedFusion: A Knowledge-Guided Multimodal Perception and Reasoning Framework for Autonomous Medical Systems

Autonomous medical and robotic systems increasingly rely on intelligent perception and reasoning capabilities to interpret visual data and support clinical decision making. Radiology report generation represents a critical component of such automated diagnostic workflows, yet existing end-to-end multimodal models often suffer from weak visual grounding, resulting in unreliable interpretations and omission of subtle clinical findings. This paper presents XMedFusion, a modular AI framework designed as an intelligent perception and reasoning module for autonomous medical systems. The proposed framework decomposes visual information into coordinated functional components that emulate expert-driven analysis, including a visual perception agent that extracts image-grounded evidence, a knowledge graph construction agent that structures clinically relevant findings, and a retrieval-guided drafting process that ensures a consistent reporting structure. A synthesis agent iteratively integrates visual and structured evidence through reasoning-driven verification to produce reliable and interpretable diagnostic outputs. Experimental evaluation on a public chest radiograph dataset demonstrates significant improvements over baseline vision-language models, achieving gains from 0.0493 to 0.3359 in BLEU-1, 0.0863 to 0.2440 in ROUGE-L, and 0.0829 to 0.1708 in METEOR, along with substantial improvements in semantic evaluation metrics such as Consistency (2.38 to 7.80) and Accuracy (2.34 to 6.93). The results highlight the effectiveness of structured multi-agent perception and reasoning for enhancing robustness, transparency, and automation in intelligent medical imaging systems, enabling integration into autonomous healthcare and robotic diagnostic workflows.

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

Wasserstein Convergence of ODE-Based Samplers in Decentralized Diffusion Model via Velocity Field Decomposition

arXiv:2606.15835v1 Announce Type: cross Abstract: Diffusion models have achieved impressive empirical success in generative tasks, and their convergence theory is now relatively well understood. Motivated by privacy and scalability, recent decentralized diffusion architectures replace a single global velocity field with multiple local experts and a routing mechanism, yielding a sampling dynamics with stochastic expert switching that falls outside standard diffusion convergence analyses. In this work, We study a decentralized diffusion framework with stochastic velocity fields and ODE-based sampling. We establish a convergence guarantee in Wasserstein-2 distance, showing that the distribution of the $N$-step discretization converges to the analytical solution at rate $\mathcal{O}(N^{-1/2}+\varepsilon)$ in $W_2$, where $\varepsilon$ captures the neural approximation errors. To our knowledge, this is the first $W_2$ convergence result for decentralized diffusion models with an ODE-based sampling scheme.

07.
arXiv (CS.CL) 2026-06-18

TW-LegalBench: Measuring Taiwanese Legal Understanding

Large language models (LLMs) have shown impressive capabilities across diverse tasks, yet their performance on jurisdiction-specific legal reasoning remains underexplored. We present TW-LegalBench that utilizes Taiwanese legal system's rich official corpus open to the public to fill the gap in evaluating LLMs on Taiwanese law, among common-law benchmarks that focus on English sources and civil-law benchmarks focusing on sources of Simplified Chinese. TW-LegalBench comprises three task types: (1) over 16,000 multiple-choice questions (MCQs) across five years of official examinations in 18 professional domains; (2) 117 open-ended essay questions (OEQs) from examinations for legal professionals with official scoring rubrics; and (3) more than 14,000 legal judgment prediction (LJP) instances covering hundreds of crime categories. We evaluate 13 LLMs using accuracy for MCQs, a decomposed LLM-as-Judge framework based on the scoring rubric points for OEQs, and metrics for sentencing accuracy and statute citation for LJP. Our results reveal that top-performing models exceed the passing threshold for qualified lawyers (passing rate: 11%) but fall short of that for judges and prosecutors (passing rate: 1~2%). For LJP, while models demonstrate reasonable verdict type accuracy and sentence prediction capability, they struggle to cite exact legal articles. These findings highlight that reliable legal text generation remains challenging for LLMs, even though their performance on qualification examinations approaches human level.

08.
arXiv (CS.CV) 2026-06-16

Learning a Sampling-Free Variational DNN Plugin from Tiny Training Sets to Refine OOD Segmentation With Uncertainty Estimation

Deep neural networks (DNNs) frequently fail to generalize to out-of-distribution (OOD) medical images because of variations in scanners and acquisition protocols. Retraining DNN models to address these distribution shifts is often impractical due to the high cost of acquiring and annotating new medical datasets. To address this, we introduce VarDeepPCA, a novel lightweight variational DNN framework designed to restore/refine degraded segmentation maps by leveraging intrinsic geometric priors. Unlike existing approaches that require target-domain data or extensive pre-training, our VarDeepPCA explicitly learns a distribution of valid anatomical geometries using only small in-distribution (ID) datasets. Theoretically, our novel variational learning framework leverages a reinterpretation of the softmax mapping to implicitly perform exact distribution modeling, thereby enabling computationally efficient, sampling-free learning and inference. This also enables VarDeepPCA to provide uncertainty estimates associated with its restored segmentation maps. We empirically validate our framework across 4 distinct clinical applications, using 14 publicly available datasets, involving segmentation of the myocardium, neuroretinal rim, prostate, and fetal head. Comparisons against 15 existing methods demonstrate that VarDeepPCA consistently restores segmentation maps produced by the existing methods on OOD data to (i) significantly improve anatomical plausibility of geometries and clinical utility of the segmentations, and (ii) significantly reduce errors, without needing any more training data than that used by existing methods.

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

EquiDexFlow: Contact-Grounded SE(3)-Equivariant Dexterous Grasp Generative Flows

Most learned dexterous grasp generators relegate contact forces to a downstream verification step, so a kinematically-plausible pose can still violate the conditions for a stable physical grasp. We address this with EquiDexFlow, an SE(3)-equivariant flow-matching model that jointly predicts wrist pose, joint angles, fingertip contacts, surface normals, and contact forces from an object point cloud. Our architecture projects contacts onto the object surface and forces into the Coulomb friction cone by construction, so placement and friction compliance hold without loss penalties. We prove end-to-end SE(3) equivariance and verify it empirically over 200 rotations, with wrist residuals below $0.04^\circ$ and exactly zero joint deviation. Trained on 8,100 force-closure grasps across 81 objects for the 16-DoF Allegro Hand, our model achieves zero friction violations, the best composite score, and the lowest wrench residual among all ablation variants. We retarget decoded fingertip contacts to a 16-DoF LEAP Hand via per-finger inverse kinematics, and our hardware-feasible refinement places every joint at least 5% inside its actuator envelope while preserving wrench balance. On the physical robot, retargeted EquiDexFlow-decoded grasps complete open-loop pick-and-hold trials on all six test objects, with every asymmetric object succeeding at both the canonical pose and a $120^\circ$ co-rotation. Videos, code, and checkpoints are available at https://equidexflow.github.io.

10.
arXiv (CS.CV) 2026-06-15

Value-order Decomposition for Generalist Anomaly Detection

Industrial anomaly detection suffers from limited data, making cross-domain generalization particularly challenging. Generalist Anomaly Detection (GAD) aims to train a unified model on a source domain that can effectively detect anomalies in unseen target domains. In the initial semantic feature space, strong entanglement between anomalies and object categories or defect types hinders effective generalization across domains. Recent works address this issue by projecting features into a residual space; however, such methods primarily increase cross-domain overlap for normal features, while anomalous features remain specific to object categories, defect types and data domains, leading to poor alignment and generalization. To address this limitation, we propose Value-order Decomposition (VOD), a simple yet effective technique that bridges three types of generalization gaps across object categories, defect types (including real and synthetic defects), and data domains. VOD disentangles and suppresses object-category-, defect-type-, and domain-specific information, promoting alignment within normal and abnormal samples while preserving their separability, thereby enabling robust generalization across the three gaps. Leveraging the strong alignment between real and synthetic defects within the same object, we perform anomaly detection using only normal and synthetic-abnormal reference, and effectively generalize to unseen real defect types. Experiments on diverse industrial and medical benchmarks demonstrate that our method, using a simple cut-and-paste anomaly simulation strategy, achieves strong generalization across the three gaps.

11.
arXiv (CS.AI) 2026-06-12

ToolSense: A Diagnostic Framework for Auditing Parametric Tool Knowledge in LLMs

arXiv:2606.12451v1 Announce Type: new Abstract: Large language models deployed as agents over large tool catalogs face a critical tool-retrieval bottleneck. As embedding-based retrieval approaches rely on compact encoders that may under-capture specialized tool semantics, parametric tool retrieval addresses this by encoding each tool as a virtual token appended to the LLM vocabulary, fine-tuned in two stages (memorization then retrieval SFT) to use the LLM as a retriever, achieving strong performance on standard ToolBench retrieval benchmarks. Yet these benchmarks use verbose, fully-specified queries, and their evaluation applies constrained decoding that restricts outputs to valid token paths, neither reveals whether the model actually understands its tools. We introduce ToolSense, an open-source LLM-powered diagnostic framework that takes any tool catalog as input and automatically generates three benchmarks: a Realistic Retrieval Benchmark (RRB) with queries at three ambiguity tiers, an MCQ probing benchmark, and a QA probing benchmark. Applying ToolSense to ToolBench (~47k tools) and evaluating five parametric model training configurations reveals a knowledge-retrieval dissociation: on RRB queries, several configurations collapse by ~50-64 percentage points compared to fully-specified ToolBench benchmarks, falling below the embedding-model baseline. Additionally, despite strong retrieval performance, some models score near-random on factual probes, suggesting a knowledge-retrieval dissociation. We open-source the ToolSense framework and the ToolBench diagnostic benchmarks at https://github.com/SAP/toolsense.

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

MeiBRD: Meta-Learning Intraoperative Biomechanical Residual Deformation

Accurate intraoperative liver registration is challenging due to substantial soft-tissue deformation yet sparse intraoperative measurements. Biomechanical models regularize this ill-posedness with prior knowledge but exhibit persistent prediction bias due to simplifying assumptions, while data-driven learning solutions struggle with data efficiency, generalization, and physical plausibility. We propose a hybrid registration framework that adapts a biomechanical prior using sparse intraoperative correspondences. Rather than learning a full deformation field, we learn a residual deformation function that corrects linear biomechanical predictions, modeled as a graph neural diffusion function with geometry-aware attention over the 3D liver mesh. To enable long-range information transfer of sparse observations, we take a novel perspective of sparse intraoperative measurements as context samples where input-output pairs of the residual deformation function are fully observed, casting the problem into learning-to-learn this residual function from intraoperative context samples with feedforward meta-learners. Experiments on a deformable liver phantom dataset demonstrate improved registration accuracy and generalization compared to rigid, biomechanical, and data-driven baselines, particularly for out-of-distribution geometries and deformations.

13.
bioRxiv (Bioinfo) 2026-06-22

HTS-Oracle X: AI-Guided Prospective Discovery of Small Molecule Immune Checkpoint Binders

Targeting immune checkpoint protein-protein interactions (PPIs) using small molecules remains limited by the shallow, featureless binding surfaces of co-stimulatory and co-inhibitory receptors and the characteristically low hit rates of conventional high-throughput screening against these interfaces. Here we report HTS-Oracle X, a multimodal deep learning platform that integrates bidirectional cross-attention fusion of ChemBERTa SMILES embeddings with extended RDKit descriptors, trains on continuous biophysical binding signals rather than binary labels, and employs Monte Carlo Dropout uncertainty quantification for uncertainty-adjusted compound selection. Trained on 45,760 Dianthus TRIC-screened compounds per target under scaffold-aware cross-validation, HTS-Oracle X was applied prospectively to a 100,160-compound Enamine library against CD28, TIM-3, and VISTA. From 150 model-selected compounds, 45 dose-response confirmed binders were identified (30.0% overall hit rate), yielding enrichment factors of 234-408x over experimentally established random prospective baselines and 16 sub-micromolar hits. The top hits, HX-CD28-1 (KD = 233 nM), HX-TIM3-1 (KD = 249 nM), and HX-VISTA-1 (KD = 345 nM), demonstrated on-target functional activity in immune cell and tumor co-culture assays. HTS-Oracle X represents a scalable AI-guided framework for small molecule discovery against non-enzymatic immune checkpoint targets.

14.
arXiv (CS.CV) 2026-06-17

AlignDrive: Aligned Lateral-Longitudinal Planning for End-to-End Autonomous Driving

Practical autonomous driving requires models that generalize by reasoning through spatial-temporal possibilities to exclude unsafe outcomes. While state-of-the-art (SOTA) methods use parallel planning architectures, they fail to explicitly couple speed decisions with agent behavior along the driving path, leading to suboptimal coordination. To address this, we propose a cascaded framework that transforms longitudinal planning from an independent prediction task into a path-conditioned reasoning process. On the model side, we introduce an anchor-based regression design that conditions longitudinal prediction on the lateral drive path, and reformulate longitudinal planning as 1D displacement prediction along the path. This reduces geometric uncertainty and sharpens the model's focus on interaction-driven dynamics. On the data side, we introduce a planning-oriented data augmentation strategy that simulates rare safety-critical events by programmatically inserting agents and relabeling longitudinal targets to enforce collision avoidance. Evaluated on the challenging Bench2Drive benchmark, our method achieves SOTA performance with a driving score of 89.07 and a success rate of 73.18%, demonstrating significantly improved coordination and safety. Further evaluation on Fail2Drive confirms strong generalization to rare edge cases where parallel formulations typically fail. Project page:https://yanhaowu.github.io/AlignDrive/.

15.
arXiv (CS.CV) 2026-06-17

OpenTie: Open-vocabulary Sequential Rebar Tying System

Robotic practices on the construction site emerge as an attention-attracting manner owing to their capability of tackling complex challenges, especially in the rebar-involved scenarios. Most of existing products and research are mainly focused on the collection of large amounts of data with model training demands. To fulfill this gap, we propose OpenTie, a 3D training-free rebar tying framework utilizing a RGB-to-point-cloud generation and an open-vocabulary rebar detection on the real-world test. We implement the OpenTie via a robotic arm with a binocular camera and guarantee a high accuracy by applying the prompt-based object detection method on the image filtered by our proposed post-processing procedure for the image-to-point-cloud generation framework. Our pipeline requires no training efforts and outperforms the training-based object detection, i.e., YOLO-based method, with the verification on the real-world sequential rebar tying test. The system is flexible for horizontal and vertical rebar tying tasks and holds the potential application to the real construction site with possibility of commercialization.

16.
arXiv (quant-ph) 2026-06-12

Spectral analysis of equilibration: information leakage in isolated quantum systems

arXiv:2606.12545v1 Announce Type: new Abstract: We develop a unified dynamical-spectral framework for equilibration in isolated quantum systems based on a subspace coarse-graining approach. Central to our formulation is the Leakage Fidelity Function (LFF), defined as the probability that a unitarily evolving state escapes the support of its initial subspace. This quantity provides a direct, operational measure of information flow and memory loss without invoking ensemble assumptions or perturbative arguments. We derive universal bounds on temporal fluctuations of the LFF, in terms of the spectral gap structure and the square of the effective dimension, evincing that large spectral delocalization suppresses fluctuations and guarantees equilibration on average. By introducing spectral power distributions and associated entropic measures, we establish a quantitative link between phase mixing, gap participation, and dynamical stability. We further investigate the equilibration timescale by connecting the LFF to quantum speed limits, thereby revealing the average time required for equilibration. Our results provide a state-dependent, geometrically transparent perspective on how spectral complexity and subspace information leakage jointly govern irreversibility in closed quantum many-body systems.

17.
arXiv (quant-ph) 2026-06-16

Quantum-classical hybrid models based on error correction for time series forecasting

arXiv:2606.15213v1 Announce Type: new Abstract: Time series forecasting largely benefits from combining the strengths of different models, especially using a scheme where a model corrects another model by capturing supplementary patterns from forecasting errors. Concurrently, quantum models are providing a means to augment the classical capacity, including in time series forecasting, by acting alongside classical models in hybrid architectures. In this work, we propose the first forecasting system based on error correction that jointly uses quantum and classical models. Here, quantum models first extract patterns by exploring quantum phenomena, and classical models capture the remaining patterns from the quantum errors. Compared to classical single models and classical-classical hybrid models based on error correction, the complementary capacity that emerges from this quantum-classical system provided the best results in most of the addressed problems. Therefore, this work paves the way to introduce quantum models in established hybridization schemes for time series forecasting.

18.
arXiv (CS.CV) 2026-06-15

HiLo-Token: Input-Adaptive High-Low Frequency Token Compression for Efficient Image Editing

Creative image editing tools, such as Photoshop's Remove or Generative Fill buttons, are central to everyday customer use and account for a major share of traffic in Photoshop and Lightroom. However, current generative AI models face significant latency challenges, which become even more pronounced when transitioning from convolution-based U-Nets to Diffusion Transformers (DiTs). In our evaluation on hundreds of representative image editing samples spanning a wide range of mask ratios, the DiT module alone accounts for an average of 73% of the total model latency, even after being distilled from 50 timesteps down to 8 timesteps. To tackle this challenge, we propose $HiLo-Token$, an input-adaptive token compression framework that allocates more token budget to high-frequency, rich-context regions while assigning fewer tokens to low-frequency areas. Specifically, for the editing region specified by the user mask, we retain all tokens within a dilated mask to preserve strong locality and contextual relevance. Outside the editing region, we introduce a simple yet effective high-frequency token selection strategy based on spatial frequency to capture important local details, while using tokens from a 16x downsampled image to represent low-frequency components and preserve the blurry but global structure. Extensive experiments on production-level evaluation data validate the effectiveness of the proposed method, achieving 3.13x, 2.59x, and 1.67x DiT speedups on A100-80GB for image editing tasks across small, medium, and large mask ratio categories with average ratios of 6.38%, 15.92%, and 35.36%, respectively, without any regression in generation quality.

19.
arXiv (CS.LG) 2026-06-17

A Bayesian Boolean Matrix Factorization with Application to Copy Number Analysis in Cancer

arXiv:2606.17491v1 Announce Type: cross Abstract: Binary data factorization is common, but real-valued methods ignore discreteness and yield hard-to-interpret factors. Boolean Matrix Factorization (BooMF) instead decomposes a binary matrix into two lower-rank binary matrices via logical AND and OR, expressing the data as a Boolean disjunction of interpretable patterns. In cancer genomics, BooMF can reveal coordinated feature changes that may drive tumor evolution, unlike rotational or additive decompositions. Most existing BooMF methods are heuristic, greedy, sensitive to initialization, prone to local optima, and do not support principled model selection or uncertainty quantification. We introduce Bayesian Boolean Matrix Factorization (BBMF), a fully conjugate generative model with sparsity-inducing priors. It enforces Boolean constraints, yields interpretable latent factors with coherent uncertainty quantification, and admits Gibbs sampling with closed-form full conditionals. Because cancer evolution often involves widespread, near-simultaneous chromosome-number changes (e.g., whole-genome duplication followed by instability and selection), Boolean factorizations capture these patterns more naturally than additive models. Applied to arm-level copy-number alteration data in multiple myeloma, where entries indicate presence/absence of chromosomal-arm amplifications, BBMF finds a small set of interpretable bicliques linking patient subsets to recurrently co-altered chromosomal arms, providing a compact, biologically meaningful summary of tumor heterogeneity and demonstrating BBMF's utility for uncovering discrete latent structure in complex binary data.

20.
arXiv (CS.LG) 2026-06-17

The Morse Transform for Discrete Shape Analysis

arXiv:2503.04507v2 Announce Type: replace-cross Abstract: The geometry of an object plays a vital role in modulating its interactions with the physical world. It nevertheless remains difficult to describe geometric information numerically for the purposes of statistical inference or classification tasks. Here, we introduce a new topological transform which leverages directional piecewise-linear Morse theory to quantify the geometry of an embedded object by cataloguing critical points across multiple height-functions. The output of this Morse transform records both the heights and the local topological type (peak, trough or saddle) of the critical points that characterise the underlying shape, retaining finer information than the Euler characteristic transform whilst naturally prioritising a shape's outermost regions. Crucially, this output can be further compressed into a rich but compact feature vector. We benchmark the Morse feature vector as a descriptor for ligand-based virtual screening (LBVS), which intrinsically depends on the shape of molecules. Under a common gradient-boosted tree classification pipeline, Morse descriptors achieve the highest mean AUROC when compared to other topological transform descriptors and to standard shape-based LBVS descriptors.

21.
Nature (Science) 2026-06-22

Will AI spark a scientific renaissance — or a diffuse monoculture?

作者:

Artificial intelligence’s ability to enrich science will depend not only on model capability, but also on whether researchers, reviewers and funders reward originality over speed. Artificial intelligence’s ability to enrich science will depend not only on model capability, but also on whether researchers, reviewers and funders reward originality over speed.

22.
arXiv (quant-ph) 2026-06-11

A semi-definite programming formulation of the device-dependent guessing probability

arXiv:2606.12079v1 Announce Type: new Abstract: In quantum mechanics, a measurement applied to a state in general produces some amount of intrinsic randomness. This is not only a fundamental feature of the theory, but is also at the basis of any quantum process to generate random numbers. The simplest of such processes consists of a single, fully charaterized, measurement acting on a single, fully characterized, state. Unfortunately, no general method to estimate the intrinsic randomness produced in such setups is known. In this work, we address this issue by presenting a semidefinite programming formulation of the maximum probability with which an adversary, Eve, can guess the outcomes of characterized but untrusted prepare-and-measure setups. We then present several applications of this construction. First, we apply our method to a variety of specific setups, allowing us both to benchmark the approach and, more importantly, to determine the exact amount of certifiable randomness in scenarios where only upper bounds were previously available. Then, we show that the presence of entanglement between the device preparing the state and the measurement strictly increases Eve's predictive power, already in the most elementary setup of a binary measurement acting on a qubit state.

23.
arXiv (CS.LG) 2026-06-16

Distribution Alignment for One-Shot Federated Learning via Optimal Transport

arXiv:2606.16655v1 Announce Type: new Abstract: One-Shot Federated Learning (OSFL) addresses extreme communication regimes in which clients interact with the server only once, amplifying the impact of heterogeneous client data distributions. In particular, the interaction of domain shift and label shift across clients induces misaligned feature representations that cannot be corrected through iterative optimization. Existing OSFL methods rely on distillation, server-side generation or ensemble-based aggregation, but assume aligned representations or address domain and label shift separately. We introduce SLOT-Align (Single-round, Learning-free Optimal Transport Alignment), a geometry-aware feature harmonization framework for OSFL. SLOT-Align uses a shared frozen encoder to extract compact feature statistics, constructs a global reference via Bures-Wasserstein barycenters, and aligns local representations using closed-form geodesic optimal transport maps. The method is computationally efficient and can be combined with existing OSFL pipelines relying on frozen encoders without modifying their training procedures. Extensive experiments across multiple benchmarks, pretrained backbones, and OSFL methods show that SLOT-Align consistently improves accuracy and robustness under joint domain and label shift.

24.
arXiv (CS.LG) 2026-06-18

Regular Fourier Features for Nonstationary Gaussian Processes

arXiv:2602.23006v2 Announce Type: replace-cross Abstract: Simulating a Gaussian process requires sampling from a high-dimensional Gaussian distribution, which scales cubically with the number of sample locations. Spectral methods address this challenge by exploiting the Fourier representation and treating the spectral density as a probability distribution suitable for Monte Carlo approximation. Although this probabilistic interpretation is valid for stationary processes, it is overly restrictive for the nonstationary case, where spectral densities are generally not probability measures. We propose regular Fourier features for harmonizable processes to avoid this limitation. Our method discretizes the spectral representation directly, preserving the correlation structure among spectral weights without requiring probability assumptions. Under a finite-spectral-support assumption, this yields an efficient low-rank approximation that is consistent and positive semi-definite by construction. When the spectral density is unknown, the framework extends naturally to kernel learning from data. We demonstrate the method on locally stationary and harmonizable mixture kernels, the latter with a complex-valued spectral density, and apply the kernel-learning extension to real and synthetic data.

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

Geometry-Aware Superpixel Graph Transformer with Metadata for Skin Lesion Classification

Automated skin cancer classification from dermoscopic images remains challenging due to heterogeneous lesion structure, strong intra-class variability, and subtle visual differences between benign and malignant cases. Existing CNN/ViT pipelines typically rely on global or patch-level features and often combine patient metadata via late fusion, which limits spatially grounded multimodal reasoning. We present a novel region-based graph learning framework that explicitly models lesions as graphs of spatially coherent superpixel regions represented as frozen CNN features. To capture fine-grained lesion arrangements, we encode inter-regional geometry as edge attributes and introduce a dedicated metadata context node connected to all regions, providing structured integration of demographic/clinical variables within the same relational space. Node representations are updated using our edge-aware graph transformer followed by attention-driven propagation, and a final graph-level embedding for benign-malignant classification. Experiments on four public benchmarks demonstrate that explicit region-level relational modeling and graph-native multimodal fusion yield consistent gains over the state-of-the-art. Consequently, we establish a new graph-centric perspective in which CNN features are modeled as relational nodes and improved through contextual integration, yielding more expressive and robust classifications.