Contrastive_Learning
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Road Maps as Free Geometric Priors: Weather-Invariant Drone Geo-Localization with GeoFuse
2026-05-14 15:01:22Yunsong Fang (University of Macau), Tingyu Wang (Hangzhou Dianzi University), Zhedong Zheng (University of Macau)Abstract
Drone-view geo-localization aims to match a query drone image, often captured under adverse weather conditions (e.g., rain, snow, fog), against a gallery of geo-tagged satellite images. Weather-induced degradations in the drone view, such as noise, reduced visibility, and partial occlusions, severely exacerbate the intrinsic cross-view domain gap. While prior methods predominantly rely on weather-specific architectures or data augmentations, they have largely overlooked road map data, a readily available modality that provides strong, inherently weather-invariant geometric layout cues (e.g., road networks and building footprints) at negligible additional cost. We introduce GeoFuse, a cross-modal fusion framework that integrates precisely aligned road map tiles with satellite imagery to yield more discriminative and weather-resilient representations. We first augment the existing University-1652 and DenseUAV benchmarks with geo-aligned road maps, supplying structural priors robust to meteorological variations. Building on this, we propose a flexible fusion module that combines satellite and road map features via token-level and channel-level interactions, with a lightweight dynamic gating mechanism that adaptively weights modality contributions per instance. Finally, we employ class-level cross-view contrastive learning to promote robust alignment between weather-degraded drone features and the fused satellite-roadmap representations. Extensive experiments under diverse weather conditions show that GeoFuse consistently outperforms state-of-the-art methods, achieving +3.46% and +23.18% Recall@1 accuracy on the University-1652 and DenseUAV benchmarks, respectively.
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URL
https://arxiv.org/abs/2605.14925
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Vision-Core Guided Contrastive Learning for Balanced Multi-modal Prognosis Prediction of Stroke
2026-05-14 11:28:57Liren Chen, Lidong Sun, Mingyan Huang, Junzhe Tang, Yinghui Zhu, Guanjie Wang, Yiqing Xia, Ting XiaoAbstract
Deep learning and multi-modal fusion have demonstrated transformative potential in medical diagnosis by integrating diverse data sources. However, accurate prognosis for ischemic stroke remains challenging due to limitations in existing multi-modal approaches. First, current methods are predominantly confined to dual-modal fusion, lacking a framework that effectively integrates the trifecta of medical images, structured clinical data, and unstructured text. Second, they often fail to establish deep bidirectional interactions between modalities; To address these critical gaps, this paper proposes a novel tri-modal fusion model for ischemic stroke prognosis. Our approach first enriches the data representation by employing a Large Language Model (LLM) to automatically generate semi-structured diagnostic text from brain MRIs. This process not only addresses the scarcity of expert annotations but also serves as a regularized semantic enhancement, improving multimodal fusion robustness. Furthermore, we design a core component termed the Vision-Conditioned Dual Alignment Fusion Module (VDAFM), which strategically uses visual features as a conditional prior to guide fine-grained interaction with the generated text. This module achieves a dynamic and profound fusion through a dual semantic alignment loss, effectively mitigating modal heterogeneity. Extensive experiments on a real-world clinical dataset demonstrate that our model achieves state-of-the-art performance.
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URL
https://arxiv.org/abs/2605.14710
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Efficient Generative Retrieval for E-commerce Search with Semantic Cluster IDs and Expert-Guided RL
2026-05-14 06:27:46Jianbo Zhu, Xing Fang, Jing Wang, Mingmin Jin, Bokang Wang, Guangxin Song, Zhenyu Xie, Junjie BaiAbstract
Generative retrieval offers a promising alternative by unifying the fragmented multi-stage retrieval process into a single end-to-end model. However, its practical adoption in industrial e-commerce search remains challenging, given the massive and dynamic product catalogs, strict latency requirements, and the need to align retrieval with downstream ranking goals. In this work, we propose a retrieval framework tailored for real-world recall scenarios, positioning generative retrieval as a recall-stage supplement rather than an end-to-end replacement. Our method, CQ-SID (Category-and-Query constrained Semantic ID), employs category-aware and query-item contrastive learning along with Residual Quantized VAEs to encode items into hierarchical semantic cluster identifiers, significantly reducing beam search complexity. Additionally, we develop EG-GRPO (Expert-Guided Group Relative Policy Optimization), a reinforcement learning approach that aligns generative recall with downstream ranking under sparse rewards by injecting ground-truth samples to stabilize training. Offline experiments on TmallAPP search logs show that CQ-SID achieves up to 26.76% and 11.11% relative gains in semantic and personalized click hitrate over RQ-VAE baselines, while halving beam search size. EG-GRPO further improves multi-objective performance. Online A/B tests confirm gains in GMV (+1.15%) and UCTCVR (+0.40%). The generative recall channel now contributes substantially in production, accounting for over 50.25% of exposures, 58.96% of clicks, and 72.63% of purchases, demonstrating a viable path for deploying generative retrieval in real-world e-commerce systems.
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URL
https://arxiv.org/abs/2605.14434
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Beyond Binary: Reframing GUI Critique as Continuous Semantic Alignment
2026-05-14 03:23:44Yuchen Sun, Pei Fu, Shaojie Zhang, Anan Du, Xiuwen Xi, Ruoceng Zhang, Zhenbo Luo, Jian Luan, Chongyang ZhangAbstract
Test-Time Scaling (TTS), which samples multiple candidate actions and ranks them via a Critic Model, has emerged as a promising paradigm for generalist GUI agents. Its efficacy thus hinges on the critic's fine-grained ranking ability. However, existing GUI critic models uniformly adopt binary classification. Our motivational analysis of these models exposes a severe entanglement: scores for valid actions and plausible-but-invalid distractors become indistinguishable. We attribute this failure to two structural defects: Affordance Collapse--the hierarchical affordance space is compressed into 0/1 labels; and Noise Sensitivity--binary objectives overfit to noisy decision boundaries. To resolve this, we introduce BBCritic (Beyond-Binary Critic), a paradigm shift grounded in the Functional Equivalence Hypothesis. Through two-stage contrastive learning, BBCritic aligns instructions and actions in a shared Affordance Space, recovering the hierarchical structure that binary supervision flattens. We also present BBBench (Beyond-Binary Bench), the first GUI critic benchmark that pairs a dense action space with a hierarchical four-level taxonomy, enabling fine-grained ranking evaluation. Experimental results show that BBCritic-3B, trained without any extra annotation, outperforms 7B-parameter SOTA binary models. It demonstrates strong zero-shot transferability across platforms and tasks, supporting our methodological view: GUI critique is fundamentally a metric-learning problem, not a classification one.
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URL
https://arxiv.org/abs/2605.14311
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AudioMosaic: Contrastive Masked Audio Representation Learning
2026-05-14 00:56:51Hanxun Huang, Qizhou Wang, Xingjun Ma, Cihang Xie, Christopher Leckie, Sarah ErfaniAbstract
Audio self-supervised learning (SSL) aims to learn general-purpose representations from large-scale unlabeled audio data. While recent advances have been driven mainly by generative reconstruction objectives, contrastive approaches remain less explored, partly due to the difficulty of designing effective audio augmentations and the large batch sizes required for contrastive pre-training. We introduce \textbf{AudioMosaic}, a contrastive learning-based audio encoder for general audio understanding. During pre-training, AudioMosaic constructs positive pairs by applying structured time-frequency masking to spectrogram patches, which reduces memory usage and enables efficient large-batch training. Compared with generative approaches, the AudioMosaic encoder learns more discriminative utterance-level representations that demonstrate strong transferability across datasets, domains, and acoustic conditions. Extensive experiments show that AudioMosaic achieves state-of-the-art performance on several standard audio benchmarks under both linear probing and fine-tuning. We further show that integrating the pretrained AudioMosaic encoder into audio-language models improves performance on audio-language tasks. The code is publicly available in our \href{this https URL}{GitHub repository}.
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URL
https://arxiv.org/abs/2605.14231
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Di-BiLPS: Denoising induced Bidirectional Latent-PDE-Solver under Sparse Observations
2026-05-13 17:11:07Zhonghao Li, Chaoyu Liu, Qian ZhangAbstract
Partial differential equations (PDEs) are fundamental for modeling complex natural and physical phenomena. In many real-world applications, however, observational data are extremely sparse, which severely limits the applicability of both classical numerical solvers and existing neural approaches. While neural methods have shown promising results under moderately sparse observations, their inference efficiency at high resolutions is limited, and their accuracy degrades substantially in the extremely sparse regime. In this work, we propose the Di-BiLPS, a unified neural framework that effectively handle both forward and inverse PDE problems under extremely sparse observations. Di-BiLPS combines a variational autoencoder to compress high-dimensional inputs into a compact latent space, a latent diffusion module to model uncertainty, and contrastive learning to align representations. Operating entirely in this latent space, the framework achieves efficient inference while retaining flexible input-output mapping. In addition, we introduce a PDE-informed denoising algorithm based on a variance-preserving diffusion process, which further improves inference efficiency. Extensive experiments on multiple PDE benchmarks demonstrate that Di-BiLPS consistently achieves SOTA performance under extremely sparse inputs (as low as 3%), while substantially reducing computational cost. Moreover, Di-BiLPS enables zero-shot super-resolution, as it allows predictions over continuous spatial-temporal domains.
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URL
https://arxiv.org/abs/2605.13790
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Dynamical Predictive Modelling of Cardiovascular Disease Progression Post-Myocardial Infarction via ECG-Trained Artificial Intelligence Model
2026-05-13 14:05:43Riccardo Cavarra, Lupo Lovatelli, Shaheim Ogbomo-Harmitt, Shahid Aziz, Adelaide De Vecchi, Andrew King, Oleg AslanidiAbstract
Myocardial infarction (MI) is a leading cause of death, and its adverse outcomes are urgent to predict. Yet ECG-based prognostic models underperform because deep learning requires large, labelled datasets, which are scarce in medicine. Foundation models can learn from unlabelled ECGs via selfsupervision, but medically relevant training strategies remain underexplored. We propose a pretrained artificial intelligence model that combines patient-specific temporal information using contrastive learning with supervised multitask heads, then fine-tunes on post-MI outcome prediction. The proposed model outperformed a model trained from scratch (0.794 vs 0.608 AUC) showing that clinically structured ECG modelling improves classification in limited data regimes.
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URL
https://arxiv.org/abs/2605.13568
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CA-GCL: Cross-Anatomy Global-Local Contrastive Learning for Robust 3D Medical Image Understanding
2026-05-13 13:54:27Hanwen Zhang, Yao Liu, Die Dai, Jiaye Yang, Qiao Liu, Yutong Xie, Peng WangAbstract
Fine-grained Vision-Language Pre-training (FVLP) demonstrates significant potential in 3D medical image understanding by aligning anatomy-level visual representations with corresponding textual descriptions. However, existing FVLP paradigms often suffer from severe representation collapse in the textual embedding space, where text embeddings of distinct anatomical structures become highly clustered and indistinguishable. This distributional degeneracy renders the model hypersensitive to prompt variations, hindering reliable clinical deployment. To address these challenges, we propose a novel Cross-Anatomy Global-Local Contrastive Learning framework (CA-GCL). CA-GCL introduces a global contrastive objective that enforces separation between anatomical categories in the latent space, effectively counteracting the aggregation tendency induced by local alignment. Furthermore, we incorporate a clinical-aware text augmentation strategy based on permutation invariance and partial completeness to enhance robustness against descriptive incompleteness. Extensive evaluations on the CT-RATE and Rad-ChestCT datasets demonstrate that CA-GCL consistently outperforms existing VLP paradigms in zero-shot abnormality detection, achieving superior performance while exhibiting strong cross-dataset generalization. Crucially, CA-GCL reduces performance variance across diverse prompt templates, transforming the collapsed textual similarity distribution into a bell-shaped distribution. These results validate CA-GCL as an effective framework for robust 3D medical image understanding.
Abstract (translated)
URL
https://arxiv.org/abs/2605.13544
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FedHPro: Federated Hyper-Prototype Learning via Gradient Matching
2026-05-13 13:01:17Huan Wang, Jun Shen, Haoran Li, Zhenyu Yang, Jun Yan, Ousman Manjang, Yanlong Zhai, Di Wu, Guansong PangAbstract
Federated Learning (FL) enables collaborative training of distributed clients while protecting privacy. To enhance generalization capability in FL, prototype-based FL is in the spotlight, since shared global prototypes offer semantic anchors for aligning client-specific local prototypes. However, existing methods update global prototypes at the prototype-level via averaging local prototypes or refining global anchors, which often leads to semantic drift across clients and subsequently yields a misaligned global signal. To alleviate this issue, we introduce hyper-prototypes, defined by a set of learnable global class-wise prototypes to preserve underlying semantic knowledge across clients. The hyper-prototypes are optimized via gradient matching to align with class-relevant characteristics distilled directly from clients' real samples, rather than prototype-level descriptors. We further propose FedHPro, a Federated Hyper-Prototype Learning framework, to leverage hyper-prototypes to promote inter-class separability via mutual-contrastive learning with client-specific margin, while encouraging intra-class uniformity through a consistency penalty. Comprehensive experiments under diverse heterogeneous scenarios confirm that 1) hyper-prototypes produce a more semantically consistent global signal, and 2) FedHPro achieves state-of-the-art performance on several benchmark datasets. Code is available at \href{this https URL}{this https URL}.
Abstract (translated)
URL
https://arxiv.org/abs/2605.13475
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Img2CADSeq: Image-to-CAD Generation via Sequence-Based Diffusion
2026-05-13 10:06:41Shiyu Tan, Zixuan Zhao, Hao Gao, Zhiheng Chen, Xiaolong Yin, Enya ShenAbstract
Boundary Representation (BRep) is the standard format for Computer-Aided Design (CAD), yet reconstructing high-quality BReps from single-view images remains challenging due to the complexity of topological constraints and operation sequences. We present Img2CADSeq, a multi-stage pipeline that overcomes these limitations by encoding CAD sequences into a three-level hierarchical codebook. Guided by an importance prioritization, this strategy values profiles over details, compressing long sequences into a stable discrete latent space. To bridge the modality gap, we leverage a coarse-to-fine point cloud intermediate, aligning 2D visual features with 3D CAD sequences via contrastive learning to condition a VQ-Diffusion model. Supported by newly introduced CAD-220K and PrintCAD datasets, our approach ensures robust industrial domain adaptation. Extensive experiments demonstrate that Img2CADSeq significantly outperforms state-of-the-art methods, producing standard STEP files that can be directly used in commercial CAD software.
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URL
https://arxiv.org/abs/2605.13293
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Improving Code Translation with Syntax-Guided and Semantic-aware Preference Optimization
2026-05-13 09:19:39Yuhan Wu, Huan Zhang, Wei Cheng, Chen Shen, Jingyue Yang, Wei HuAbstract
LLMs have shown immense potential for code translation, yet they often struggle to ensure both syntactic correctness and semantic consistency. While preference-based learning offers a promising alignment strategy, it is hindered by unreliable semantic rewards derived from sparse test cases or restrictive reference translations. We argue that a robust semantic reward for code translation must be derived directly from the source code. In this paper, we propose CTO to improve code translation with syntax-guided and semantic-aware preference optimization. Through contrastive learning, we train a cross-lingual semantic model to directly assess functional equivalence between source and translated code. By formulating code translation as a multi-objective optimization problem, this robust semantic signal is seamlessly unified with compiler-based syntactic feedback within the direct preference optimization framework. Extensive experiments on C++, Java, and Python translations demonstrate that CTO significantly outperforms existing baselines and alternative preference optimization strategies.
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URL
https://arxiv.org/abs/2605.13229
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Bypassing Direct Reconstruction: Speech Detection from MEG via Large-Scale Audio Retrieval
2026-05-13 07:11:13Boda Xiao, Bo Wang, Heping ChengAbstract
Decoding speech from non-invasive brain signals is challenging. For the LibriBrain 2025 Speech Detection task, we propose a novel two-step framework that bypasses direct reconstruction. First, a contrastive learning model retrieves the matching speech segment for the given test MEG from a large-scale audio library (LibriVox). Second, a speech detection model generates the binary silence/speech sequence directly from this retrieved audio. With this approach, our team Sherlock Holmes achieved first place in the extended track (F1-score: 0.962), demonstrating that leveraging external audio databases is a highly effective strategy.
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URL
https://arxiv.org/abs/2605.13099
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A Unified Perspective for Learning Graph Representations Across Multi-Level Abstractions
2026-05-12 19:33:39Mohamed Mahmoud Amar, Nairouz Mrabah, Mohamed Bouguessa, Abdoulaye Banir\'e DialloAbstract
Graph Self-Supervised Learning (GSSL) has emerged as a powerful paradigm for generating high-quality representations for graph-structured data. While multi-scale graph contrastive learning has received increasing attention, many existing methods still predominantly focus on a single graph abstraction level. To address this limitation, we propose a unified contrastive framework that can target node-level, proximity-level, cluster-level, and graph-level information and integrate them through a linear combination of similarity scores on positive pairs and dissimilarity scores (i.e., similarity scores on negative pairs). Furthermore, current approaches typically assign uniform penalty strengths to all examples, which reduces optimization flexibility and leads to ambiguous convergence status. To overcome this, we introduce a novel parameter-free fine-grained self-weighting mechanism that adaptively assigns weights to individual similarity and dissimilarity scores. The proposed mechanism emphasizes the scores that deviate significantly from their target values. Our approach not only enhances optimization flexibility but also eliminates the computational overhead of hyperparameter tuning in conventional multi-task GSSL methods. Comprehensive experiments on real-world datasets show that our methods consistently outperform state-of-the-art approaches across downstream tasks, including classification, clustering, and link prediction, in both single-level and multi-level scenarios.
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URL
https://arxiv.org/abs/2605.12685
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Contrastive Learning under Noisy Temporal Self-Supervision for Colonoscopy Videos
2026-05-12 16:04:42Luca Parolari, Pietro Gori, Lamberto Ballan, Carlo Biffi, Loic Le FolgocAbstract
Learning robust representations of polyp tracklets is key to enabling multiple AI-assisted colonoscopy applications, from polyp characterization to automated reporting and retrieval. Supervised contrastive learning is an effective approach for learning such representations, but it typically relies on correct positive and negative definitions. Collecting these labels requires linking tracklets that depict the same underlying polyp entity throughout the video, which is costly and demands specialized clinical expertise. In this work, we leverage the sequential workflow of colonoscopy procedures to derive self-supervised associations from temporal structure. Since temporally derived associations are not guaranteed to be correct, we introduce a noise-aware contrastive loss to account for noisy associations. We demonstrate the effectiveness of the learned representations across multiple downstream tasks, including polyp retrieval and re-identification, size estimation, and histology classification. Our method outperforms prior self-supervised and supervised baselines, and matches or exceeds recent foundation models across all tasks, using a lightweight encoder trained on only 27 videos. Code is available at this https URL.
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URL
https://arxiv.org/abs/2605.12320
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From Image Hashing to Scene Change Detection
2026-05-12 15:28:13Anh-Kiet Duong, Marie-Claire Iatrides, Petra Gomez-Kr\"amer, Jean-Michel CarozzaAbstract
Image hashing provides compact representations for efficient storage and retrieval but is inherently limited to global comparison and cannot reason about where changes occur. This limitation prevents hashing from being directly applicable to scene change detection, where spatial localization is essential. In this work, we revisit hashing from a scene change detection perspective and propose HashSCD, a patch-wise hashing framework that enables both efficient global change detection and localized change identification. HashSCD encodes spatially aligned patches into compact hash codes and aggregates them through an XOR-like operation, allowing change detection and localization to be performed directly in the Hamming space without repeated inference on previous images. The model is trained in an unsupervised manner using contrastive learning at both patch and global levels. Experiments demonstrate that HashSCD achieves competitive performance compared to state-of-the-art unsupervised hashing and scene change detection methods, while significantly reducing computational cost and storage requirements.
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URL
https://arxiv.org/abs/2605.12259
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Mind the Pause: Disfluency-Aware Objective Tuning for Multilingual Speech Correction with LLMs
2026-05-12 15:11:36Deepak Kumar, Baban Gain, Asif EkbalAbstract
Automatic Speech Recognition (ASR) transcripts often contain disfluencies, such as fillers, repetitions, and false starts, which reduce readability and hinder downstream applications like chatbots and voice assistants. If left unaddressed, such disfluencies can significantly degrade the reliability of downstream systems. Most existing approaches rely on classical models that focus on identifying disfluent tokens for removal. While this strategy is effective to some extent, it often disrupts grammatical structure and semantic coherence, leading to incomplete or unnatural sentences. Recent literature explored the use of large language models (LLMs); however, these efforts have primarily focused on disfluency detection or data augmentation, rather than performing comprehensive correction. We propose a multilingual correction pipeline where a sequence tagger first marks disfluent tokens, and these signals guide instruction fine-tuning of an LLM to rewrite transcripts into fluent text. To further improve reliability, we add a contrastive learning objective that penalizes the reproduction of disfluent tokens, encouraging the model to preserve grammar and meaning while removing disfluent artifacts. Our experiments across three Indian languages, namely Hindi, Bengali, and Marathi show consistent improvements over strong baselines, including multilingual sequence-to-sequence models. These results highlight that detection-only strategies are insufficient. Combining token-level cues with instruction tuning and contrastive learning provides a practical and scalable solution for multilingual disfluency correction in speech-driven NLP systems. We make the codes publicly available at this https URL.
Abstract (translated)
URL
https://arxiv.org/abs/2605.12242
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Pyramid Self-contrastive Learning Framework for Test-time Ultrasound Image Denoising
2026-05-12 09:27:21Jiajing Zhang, Bingze Dai, Xi Zhang, Yue Xu, Wei-Ning LeeAbstract
The inherent electronic and speckle noise complicates clinical interpretation of ultrasound images. Conventional denoising methods rely on explicit noise assumptions whose validity diminishes under composite noise conditions. Learning-based methods require massive labeled data and model parameters. These pre-defined and pre-trained manners entail an inevitable domain shift in complex in vivo environments, so they are limited to a specific noise type and often blur structural details. In this study, we propose a pure test-time training framework for one-shot ultrasound image denoising and apply it to synthetic aperture ultrasound (SAU), which synthesizes transmit focus from sub-aperture transmissions. Our Aperture-to-Aperture (A2A) framework disentangles anatomical similarity and noise randomness from shuffled sub-apertures through self-contrastive learning in pyramid latent spaces. The clean image is then decoded from the anatomy space, while discarding the noise space. A2A is trained at test time on one noisy sample of SAU signals, so it fundamentally eliminates the domain shift and pretraining costs. Simulation experiments, including electronic noise levels of 0 to 30 dB and different inclusion geometries, demonstrated an improvement of 69.3% SNR and 34.4% CNR by A2A. The in vivo results showed 84.8% SNR and 25.7% CNR gains using only two aperture data of the heart in six echocardiographic views, liver, and kidney. A2A delivers clear images/signals across diverse imaging targets and configurations, paving the way for more reliable anatomical visualization and functional assessment by ultrasound.
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URL
https://arxiv.org/abs/2605.12567
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PointGS: Semantic-Consistent Unsupervised 3D Point Cloud Segmentation with 3D Gaussian Splatting
2026-05-12 04:44:50Yixiao Song, Qingyong Li, Wen Wang, Zhicheng YanAbstract
Unsupervised point cloud segmentation is critical for embodied artificial intelligence and autonomous driving, as it mitigates the prohibitive cost of dense point-level annotations required by fully supervised methods. While integrating 2D pre-trained models such as the Segment Anything Model (SAM) to supplement semantic information is a natural choice, this approach faces a fundamental mismatch between discrete 3D points and continuous 2D images. This mismatch leads to inevitable projection overlap and complex modality alignment, resulting in compromised semantic consistency across 2D-3D transfer. To address these limitations, this paper proposes PointGS, a simple yet effective pipeline for unsupervised 3D point cloud segmentation. PointGS leverages 3D Gaussian Splatting as a unified intermediate representation to bridge the discrete-continuous domain gap. Input sparse point clouds are first reconstructed into dense 3D Gaussian spaces via multi-view observations, filling spatial gaps and encoding occlusion relationships to eliminate projection-induced semantic conflation. Multi-view dense images are rendered from the Gaussian space, with 2D semantic masks extracted via SAM, and semantics are distilled to 3D Gaussian primitives through contrastive learning to ensure consistent semantic assignments across different views. The Gaussian space is aligned with the original point cloud via two-step registration, and point semantics are assigned through nearest-neighbor search on labeled Gaussians. Experiments demonstrate that PointGS outperforms state-of-the-art unsupervised methods, achieving +0.9% mIoU on ScanNet-V2 and +2.8% mIoU on S3DIS.
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URL
https://arxiv.org/abs/2605.11520
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Physical probes expose and alleviate chemical-environment collapse in molecular representations
2026-05-11 12:03:51Jiebin Fang, Zidi Yan, Churu Mao, Yongjun Jiang, Xinyi Tang, Lei Miao, Dan Lu, Yun Huang, Wanjing Ding, Zhongjun MaAbstract
Nuclear magnetic resonance (NMR) spectroscopy provides an experimental readout of local chemical environments, but its use in molecular representation learning has been constrained by heterogeneous data and incomplete atom-level assignments. Here we construct complementary high-fidelity experimental and computational 13C NMR resources, which reveal a recurrent form of representational collapse: atoms that are equivalent in molecular topology can remain experimentally distinct in their real chemical environments, whereas explicit 3D descriptions are further limited by static conformations in dynamic regimes. To alleviate this bottleneck, we develop CLAIM (Contrastive Learning for Atom-to-molecule Inference of Molecular NMR), a framework that aligns efficient topological molecular inputs with atom-resolved NMR observables. Through hierarchical chemical priors and cross-level contrastive learning, CLAIM restores lost chemical resolution and markedly improves atom-level molecule-spectrum retrieval. CLAIM remains robust in flexible and tautomeric systems for 13C NMR prediction, improves stereoisomer discrimination without explicit 3D modelling, and transfers to broader molecular property tasks including ADMET prediction and fluorescence estimation. These results establish physically grounded spectral alignment as an effective strategy for alleviating chemical-environment collapse and for guiding experimentally grounded molecular representation learning.
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URL
https://arxiv.org/abs/2605.10429
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When Normality Shifts: Risk-Aware Test-Time Adaptation for Unsupervised Tabular Anomaly Detection
2026-05-11 09:16:25Wei Huang, Hezhe Qiao, Kailai Zhang, Zaisheng Ye, Yu-Ming Shang, Xiangling FuAbstract
Unsupervised tabular anomaly detection methods typically learn feature patterns from normal samples during training and subsequently identify samples that deviate from these patterns as anomalies during testing. However, in practical scenarios, the limited scale and diversity of training data often lead to an incomplete characterization of normal patterns. While test-time adaptation offers a remedy, its isolated focus on test-time optimization ignores the critical synergy with training-phase learning. Furthermore, indiscriminate adaptation to unlabeled test data inevitably triggers anomaly contamination, preventing the model from fully realizing its discriminative capability between normal and anomalous samples. To address these issues, we propose RTTAD, a Risk-aware Test-time adaptation method for unsupervised Tabular Anomaly Detection. RTTAD holistically tackles normality shifts via a synergistic two-stage mechanism. During training, collaborative dual-task learning captures multi-level representations to establish a robust normal prior. During testing, a Test-Time Contrastive Learning (TTCL) module explicitly accounts for adaptation risk by selectively updating the model using high-confidence pseudo-normal samples while constraining anomalous ones. Additionally, TTCL incorporates a k-nearest neighbor-based contrastive objective to refine embedding distributions, thereby further enhancing the model's discriminative capacity. Extensive experiments on 15 tabular datasets demonstrate that RTTAD achieves state-of-the-art overall detection performance.
Abstract (translated)
URL
https://arxiv.org/abs/2605.10242
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