arXiv subjects

Jun Cheng

Publications and source records attributed to Jun Cheng.

At least 37 records · Page 2Linked to original sources

arXiv2026

NMRPeak: a ready-to-use intelligent system for molecular structure elucidation enabled by synergistic cross-modal learning

One-dimensional nuclear magnetic resonance (NMR) spectroscopy is essential for molecular structure elucidation in organic synthesis, drug discovery, natural product characterization, and metabolomics, yet its interpretation remains heavily dependent on expert knowledge and difficult to scale. Although machine learning has been applied to NMR spectrum prediction, library retrieval, and structure generation, these tasks have evolved in isolation using simulated data and incompatible spectral representations, limiting their utility under real experimental scenarios. Here we present NMRPeak, a unified cross-modal learning system that integrates these three tasks through experimentally grounded design. We curate approximately 1.8 million experimental and simulated spectra to construct the largest benchmark for NMR-based structure elucidation and systematically quantify the distribution shift between these domains. We introduce a chemically-aware adaptive tokenizer that dynamically balances discretization granularity to preserve spectral semantics while controlling vocabulary size, and an assignment-free peak-aware similarity metric that enables direct comparison between predicted and experimental spectra. Through a unified molecule-to-spectrum paradigm and synergistic coupling of prediction, retrieval, and generation modules, NMRPeak achieves transformative performance on experimental benchmarks: it overcomes the longstanding simulation-to-experiment gap in spectrum prediction while delivering over 95% top-1 accuracy in molecular retrieval and approximately 75% top-1 accuracy in stereochemistry-aware de novo structure generation. These capabilities establish a foundation for automated, high-throughput molecular structure elucidation in organic synthesis, drug discovery, and chemical biology.

cond-mat.mtrl-sci↗

arXiv2026

Solving the inverse problem of X-ray absorption spectroscopy via physics-informed deep learning

Resolving transient atomic configurations in non-crystalline or dynamic environments remains a fundamental bottleneck in the physical sciences. While X-ray absorption spectroscopy (XAS) is a premier probe of local structure, inverting spectra into structural descriptors is a notoriously ill-posed problem due to inherent many-to-one mapping. Here, we present the Spectral Pattern Translator (SPT), a physics-informed deep learning framework that establishes a robust bridge between large-scale theoretical datasets and experimental reality. Our strategy exploits the Fourier duality between spectral energy oscillations and spatial scattering paths to overcome the "simulation-to-experiment" gap. By decomposing spectra into frequency domains, SPT effectively isolates robust structural coordination signals from the destabilizing noise inherent in experimental data. Trained on a massive library of diverse atomic environments, this approach achieves state-of-the-art accuracy in resolving continuous phase transitions in battery cathodes and deciphering local order in amorphous materials. With millisecond-scale latency, SPT removes the primary computational barrier to autonomous materials discovery, establishing a robust, noise-resilient engine for closed-loop robotic chemistry.

cond-mat.mtrl-sci↗

arXiv2026

Spectral-Geometric Neural Fields for Pose-Free LiDAR View Synthesis

Neural Radiance Fields (NeRF) have shown remarkable success in image novel view synthesis (NVS), inspiring extensions to LiDAR NVS. However, most methods heavily rely on accurate camera poses for scene reconstruction. The sparsity and textureless nature of LiDAR data also present distinct challenges, leading to geometric holes and discontinuous surfaces. To address these issues, we propose SG-NLF, a pose-free LiDAR NeRF framework that integrates spectral information with geometric consistency. Specifically, we design a hybrid representation based on spectral priors to reconstruct smooth geometry. For pose optimization, we construct a confidence-aware graph based on feature compatibility to achieve global alignment. In addition, an adversarial learning strategy is introduced to enforce cross-frame consistency, thereby enhancing reconstruction quality. Comprehensive experiments demonstrate the effectiveness of our framework, especially in challenging low-frequency scenarios. Compared to previous state-of-the-art methods, SG-NLF improves reconstruction quality and pose accuracy by over 35.8% and 68.8%. Our work can provide a novel perspective for LiDAR view synthesis.

cs.CV↗

arXiv2026

PhaForce: Phase-Scheduled Visual-Force Policy Learning with Slow Planning and Fast Correction for Contact-Rich Manipulation

Contact-rich manipulation requires not only vision-dominant task semantics but also closed-loop reactions to force/torque (F/T) transients. Yet, generative visuomotor policies are typically constrained to low-frequency updates due to inference latency and action chunking, underutilizing F/T for control-rate feedback. Furthermore, existing force-aware methods often inject force continuously and indiscriminately, lacking an explicit mechanism to schedule when / how much / where to apply force across different task phases. We propose PhaForce, a phase-scheduled visual--force policy that coordinates low-rate chunk-level planning and high-rate residual correction via a unified contact/phase schedule. PhaForce comprises (i) a contact-aware phase predictor (CAP) that estimates contact probability and phase belief, (ii) a Slow diffusion planner that performs dual-gated visual--force fusion with orthogonal residual injection to preserve vision semantics while conditioning on force, and (iii) a Fast corrector that applies control-rate phase-routed residuals in interpretable corrective subspaces for within-chunk micro-adjustments. Across multiple real-robot contact-rich tasks, PhaForce achieves an average success rate of 86% (+40 pp over baselines), while also substantially improving contact quality by regulating interaction forces and exhibiting robust adaptability to OOD geometric shifts.

cs.RO↗

arXiv2026

SURE: Semi-dense Uncertainty-REfined Feature Matching

Establishing reliable image correspondences is essential for many robotic vision problems. However, existing methods often struggle in challenging scenarios with large viewpoint changes or textureless regions, where incorrect cor- respondences may still receive high similarity scores. This is mainly because conventional models rely solely on fea- ture similarity, lacking an explicit mechanism to estimate the reliability of predicted matches, leading to overconfident errors. To address this issue, we propose SURE, a Semi- dense Uncertainty-REfined matching framework that jointly predicts correspondences and their confidence by modeling both aleatoric and epistemic uncertainties. Our approach in- troduces a novel evidential head for trustworthy coordinate regression, along with a lightweight spatial fusion module that enhances local feature precision with minimal overhead. We evaluated our method on multiple standard benchmarks, where it consistently outperforms existing state-of-the-art semi-dense matching models in both accuracy and efficiency. our code will be available on https://github.com/LSC-ALAN/SURE.

cs.CV↗

arXiv2026

Ctrl-GenAug: Controllable Generative Augmentation for Medical Sequence Classification

In the medical field, the limited availability of large-scale datasets and labor-intensive annotation processes hinder the performance of deep models. Diffusion-based generative augmentation approaches present a promising solution to this issue, having been proven effective in advancing downstream medical recognition tasks. Nevertheless, existing works lack sufficient semantic and sequential steerability for challenging video/3D sequence generation, and neglect quality control of noisy synthesized samples, resulting in unreliable synthetic databases and severely limiting the performance of downstream tasks. In this work, we present Ctrl-GenAug, a novel and general generative augmentation framework that enables highly semantic- and sequential-customized sequence synthesis and suppresses incorrectly synthesized samples, to aid medical sequence classification. Specifically, we first design a multimodal conditions-guided sequence generator for controllably synthesizing diagnosis-promotive samples. A sequential augmentation module is integrated to enhance the temporal/stereoscopic coherence of generated samples. Then, we propose a noisy synthetic data filter to suppress unreliable cases at semantic and sequential levels. Extensive experiments on 3 medical datasets, using 11 networks trained on 3 paradigms, comprehensively analyze the effectiveness and generality of Ctrl-GenAug, particularly in underrepresented high-risk populations and out-domain conditions.

cs.CV↗

arXiv2026

Heterogeneous Complementary Distillation

Knowledge distillation (KD)transfers the dark knowledge from a complex teacher to a compact student. However, heterogeneous architecture distillation, such as Vision Transformer (ViT) to ResNet18, faces challenges due to differences in spatial feature representations.Traditional KD methods are mostly designed for homogeneous architectures and hence struggle to effectively address the disparity. Although heterogeneous KD approaches have been developed recently to solve these issues, they often incur high computational costs and complex designs, or overly rely on logit alignment, which limits their ability to leverage the complementary features. To overcome these limitations, we propose Heterogeneous Complementary Distillation (HCD),a simple yet effective framework that integrates complementary teacher and student features to align representations in shared logits.These logits are decomposed and constrained to facilitate diverse knowledge transfer to the student. Specifically, HCD processes the student's intermediate features through convolutional projector and adaptive pooling, concatenates them with teacher's feature from the penultimate layer and then maps them via the Complementary Feature Mapper (CFM) module, comprising fully connected layer,to produce shared logits.We further introduce Sub-logit Decoupled Distillation (SDD) that partitions the shared logits into n sub-logits, which are fused with teacher's logits to rectify classification.To ensure sub-logit diversity and reduce redundant knowledge transfer, we propose an Orthogonality Loss (OL).By preserving student-specific strengths and leveraging teacher knowledge,HCD enhances robustness and generalization in students.Extensive experiments on the CIFAR-100, Fine-grained (e.g., CUB200)and ImageNet-1K datasets demonstrate that HCD outperforms state-of-the-art KD methods,establishing it as an effective solution for heterogeneous KD.

cs.CV↗

arXiv2026

Local Dense Logit Relations for Enhanced Knowledge Distillation

State-of-the-art logit distillation methods exhibit versatility, simplicity, and efficiency. Despite the advances, existing studies have yet to delve thoroughly into fine-grained relationships within logit knowledge. In this paper, we propose Local Dense Relational Logit Distillation (LDRLD), a novel method that captures inter-class relationships through recursively decoupling and recombining logit information, thereby providing more detailed and clearer insights for student learning. To further optimize the performance, we introduce an Adaptive Decay Weight (ADW) strategy, which can dynamically adjust the weights for critical category pairs using Inverse Rank Weighting (IRW) and Exponential Rank Decay (ERD). Specifically, IRW assigns weights inversely proportional to the rank differences between pairs, while ERD adaptively controls weight decay based on total ranking scores of category pairs. Furthermore, after the recursive decoupling, we distill the remaining non-target knowledge to ensure knowledge completeness and enhance performance. Ultimately, our method improves the student's performance by transferring fine-grained knowledge and emphasizing the most critical relationships. Extensive experiments on datasets such as CIFAR-100, ImageNet-1K, and Tiny-ImageNet demonstrate that our method compares favorably with state-of-the-art logit-based distillation approaches. The code will be made publicly available.

cs.CV↗

arXiv2026

Near-Oracle KV Selection via Pre-hoc Sparsity for Long-Context Inference

A core bottleneck in large language model (LLM) inference is the cost of attending over the ever-growing key-value (KV) cache. Although near-oracle top-k KV selection can preserve the quality of dense attention while sharply reducing computation and bandwidth, existing sparse methods generally rely on posterior heuristics, i.e., selectors conditioned on observed attention or proxy scores. Such conditioning introduces posterior bias: it tends to distort true token importance and miss salient tokens, thereby impairing long-range reasoning. To tackle this problem, we propose Pre-hoc Sparsity (PrHS), which selects KV entries before attention scoring and provides explicit accuracy control. Let the attention mass of discarded entries be delta (the dropped mass). Through a marginal-to-mutual-information analysis, we derive an upper bound on the mutual-information loss that depends only on the dropped mass. This relation explains failure modes of posterior heuristics and enables verifiable guarantees by controlling the dropped mass in advance. Within PrHS, we instantiate three orthogonal pre-hoc selectors along the axes of time, depth, and layer. Extensive experiments on LLaMA and Mistral families validate PrHS. Across GSM8K and CoQA, PrHS reduces retrieval overhead by over 90%, achieving 3x higher retrieval sparsity than HShare at matched or better accuracy. It incurs under 1% average degradation on LongBench, lowers attention FLOPs by about 15% versus prior sparse baselines, and yields a 9.9x speedup in attention-operator latency and 2.8x higher throughput on NVIDIA A100-80GB GPUs than the dense baseline.

cs.LG↗

arXiv2026

Plasticine: A Traceable Diffusion Model for Medical Image Translation

Domain gaps arising from variations in imaging devices and population distributions pose significant challenges for machine learning in medical image analysis. Existing image-to-image translation methods primarily aim to learn mappings between domains, often generating diverse synthetic data with variations in anatomical scale and shape, but they usually overlook spatial correspondence during the translation process. For clinical applications, traceability, defined as the ability to provide pixel-level correspondences between original and translated images, is equally important. This property enhances clinical interpretability but has been largely overlooked in previous approaches. To address this gap, we propose Plasticine, which is, to the best of our knowledge, the first end-to-end image-to-image translation framework explicitly designed with traceability as a core objective. Our method combines intensity translation and spatial transformation within a denoising diffusion framework. This design enables the generation of synthetic images with interpretable intensity transitions and spatially coherent deformations, supporting pixel-wise traceability throughout the translation process.

cs.CV↗

arXiv2025

UCS: A Universal Model for Curvilinear Structure Segmentation

Curvilinear structure segmentation (CSS) is essential in various domains, including medical imaging, landscape analysis, industrial surface inspection, and plant analysis. While existing methods achieve high performance within specific domains, their generalizability is limited. On the other hand, large-scale models such as Segment Anything Model (SAM) exhibit strong generalization but are not optimized for curvilinear structures. Existing adaptations of SAM primarily focus on general object segmentation and lack specialized design for CSS tasks. To bridge this gap, we propose the Universal Curvilinear structure Segmentation (UCS) model, which adapts SAM to CSS tasks while further enhancing its cross-domain generalization. UCS features a novel encoder architecture integrating a pretrained SAM encoder with two innovations: a Sparse Adapter, strategically inserted to inherit the pre-trained SAM encoder's generalization capability while minimizing the number of fine-tuning parameters, and a Prompt Generation module, which leverages Fast Fourier Transform with a high-pass filter to generate curve-specific prompts. Furthermore, the UCS incorporates a mask decoder that eliminates reliance on manual interaction through a dual-compression module: a Hierarchical Feature Compression module, which aggregates the outputs of the sampled encoder to enhance detail preservation, and a Guidance Feature Compression module, which extracts and compresses image-driven guidance features. Evaluated on a comprehensive multi-domain dataset, including an in-house dataset covering eight natural curvilinear structures, UCS demonstrates state-of-the-art generalization and open-set segmentation performance across medical, engineering, natural, and plant imagery, establishing a new benchmark for universal CSS. The source code is available at https://github.com/kylechuuuuu/UCS.

cs.CV↗

arXiv2025

Detection of the stochastic gravitational wave background with the space-borne gravitational-wave detector network

The stochastic gravitational wave background (SGWB) is one of the main detection targets for future millihertz space-borne gravitational-wave observatories such as the \ac{LISA}, TianQin, and Taiji. For a single LISA-like detector, a null-channel method was developed to identify the SGWB by integrating data from the A and E channels with a noise-only T channel. However, the noise monitoring channel will not be available if one of the laser interferometer arms fails. By combining these detectors, it will be possible to build detector networks to search for SGWB via cross-correlation analysis.In this work, we developed a Bayesian data analysis method based on \ac{TDI} Michelson-type channel. We then investigate the detectability of the TianQin-LISA detector network for various isotropic SGWB. Assuming a three-month observation, the TianQin-LISA detector network could be able to confidently detect SGWB with energy density as low as $Ω_{\rm PL} = 6.0 \times 10^{-13}$, $Ω_{\rm Flat} = 2.0 \times 10^{-12}$ and $Ω_{\rm SP} = 1.2 \times 10^{-12}$ for power-law, flat and single-peak models, respectively.

gr-qc↗

arXiv2025

Curvilinear Structure-preserving Unpaired Cross-domain Medical Image Translation

Unpaired image-to-image translation has emerged as a crucial technique in medical imaging, enabling cross-modality synthesis, domain adaptation, and data augmentation without costly paired datasets. Yet, existing approaches often distort fine curvilinear structures, such as microvasculature, undermining both diagnostic reliability and quantitative analysis. This limitation is consequential in ophthalmic and vascular imaging, where subtle morphological changes carry significant clinical meaning. We propose Curvilinear Structure-preserving Translation (CST), a general framework that explicitly preserves fine curvilinear structures during unpaired translation by integrating structure consistency into the training. Specifically, CST augments baseline models with a curvilinear extraction module for topological supervision. It can be seamlessly incorporated into existing methods. We integrate it into CycleGAN and UNSB as two representative backbones. Comprehensive evaluation across three imaging modalities: optical coherence tomography angiography, color fundus and X-ray coronary angiography demonstrates that CST improves translation fidelity and achieves state-of-the-art performance. By reinforcing geometric integrity in learned mappings, CST establishes a principled pathway toward curvilinear structure-aware cross-domain translation in medical imaging.

cs.CV↗

arXiv2025

Mixture of Balanced Information Bottlenecks for Long-Tailed Visual Recognition

Deep neural networks (DNNs) have achieved significant success in various applications with large-scale and balanced data. However, data in real-world visual recognition are usually long-tailed, bringing challenges to efficient training and deployment of DNNs. Information bottleneck (IB) is an elegant approach for representation learning. In this paper, we propose a balanced information bottleneck (BIB) approach, in which loss function re-balancing and self-distillation techniques are integrated into the original IB network. BIB is thus capable of learning a sufficient representation with essential label-related information fully preserved for long-tailed visual recognition. To further enhance the representation learning capability, we also propose a novel structure of mixture of multiple balanced information bottlenecks (MBIB), where different BIBs are responsible for combining knowledge from different network layers. MBIB facilitates an end-to-end learning strategy that trains representation and classification simultaneously from an information theory perspective. We conduct experiments on commonly used long-tailed datasets, including CIFAR100-LT, ImageNet-LT, and iNaturalist 2018. Both BIB and MBIB reach state-of-the-art performance for long-tailed visual recognition.

cs.CV↗

arXiv2025

Integrating SAM Supervision for 3D Weakly Supervised Point Cloud Segmentation

Current methods for 3D semantic segmentation propose training models with limited annotations to address the difficulty of annotating large, irregular, and unordered 3D point cloud data. They usually focus on the 3D domain only, without leveraging the complementary nature of 2D and 3D data. Besides, some methods extend original labels or generate pseudo labels to guide the training, but they often fail to fully use these labels or address the noise within them. Meanwhile, the emergence of comprehensive and adaptable foundation models has offered effective solutions for segmenting 2D data. Leveraging this advancement, we present a novel approach that maximizes the utility of sparsely available 3D annotations by incorporating segmentation masks generated by 2D foundation models. We further propagate the 2D segmentation masks into the 3D space by establishing geometric correspondences between 3D scenes and 2D views. We extend the highly sparse annotations to encompass the areas delineated by 3D masks, thereby substantially augmenting the pool of available labels. Furthermore, we apply confidence- and uncertainty-based consistency regularization on augmentations of the 3D point cloud and select the reliable pseudo labels, which are further spread on the 3D masks to generate more labels. This innovative strategy bridges the gap between limited 3D annotations and the powerful capabilities of 2D foundation models, ultimately improving the performance of 3D weakly supervised segmentation.

cs.CV↗

arXiv2025

Robust Incomplete-Modality Alignment for Ophthalmic Disease Grading and Diagnosis via Labeled Optimal Transport

Multimodal ophthalmic imaging-based diagnosis integrates color fundus image with optical coherence tomography (OCT) to provide a comprehensive view of ocular pathologies. However, the uneven global distribution of healthcare resources often results in real-world clinical scenarios encountering incomplete multimodal data, which significantly compromises diagnostic accuracy. Existing commonly used pipelines, such as modality imputation and distillation methods, face notable limitations: 1)Imputation methods struggle with accurately reconstructing key lesion features, since OCT lesions are localized, while fundus images vary in style. 2)distillation methods rely heavily on fully paired multimodal training data. To address these challenges, we propose a novel multimodal alignment and fusion framework capable of robustly handling missing modalities in the task of ophthalmic diagnostics. By considering the distinctive feature characteristics of OCT and fundus images, we emphasize the alignment of semantic features within the same category and explicitly learn soft matching between modalities, allowing the missing modality to utilize existing modality information, achieving robust cross-modal feature alignment under the missing modality. Specifically, we leverage the Optimal Transport for multi-scale modality feature alignment: class-wise alignment through predicted class prototypes and feature-wise alignment via cross-modal shared feature transport. Furthermore, we propose an asymmetric fusion strategy that effectively exploits the distinct characteristics of OCT and fundus modalities. Extensive evaluations on three large ophthalmic multimodal datasets demonstrate our model's superior performance under various modality-incomplete scenarios, achieving Sota performance in both complete modality and inter-modality incompleteness conditions. Code is available at https://github.com/Qinkaiyu/RIMA

cs.CV↗

arXiv2025

Machine Learning Accelerated Computational Surface-Specific Vibrational Spectroscopy Reveals Oxidation Level of Graphene in Contact with Water

Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that combines machine-learning-driven molecular dynamics simulations with first-principles vibrational spectroscopy calculations to reveal how graphene oxidation alters interfacial water structure. Our simulations demonstrate that pristine graphene leaves the hydrogen-bond network of interfacial water largely unperturbed, whereas graphene oxide (GO) with surface hydroxyls induces a pronounced $Δf \sim 100 cm^{-1}$ redshift of the free-OH vibrational band and a dramatic reduction in its amplitude. These spectral shifts in the computed surface-specific sum-frequency generation spectrum serve as sensitive molecular markers of the GO oxidation level, reconciling previously conflicting experimental observations. By providing a quantitative spectroscopic fingerprint of GO oxidation, our findings have broad implications for catalysis and electrochemistry, where the structuring of interfacial water is critical to performance.

physics.chem-ph↗

arXiv2025

MIFNet: Learning Modality-Invariant Features for Generalizable Multimodal Image Matching

Many keypoint detection and description methods have been proposed for image matching or registration. While these methods demonstrate promising performance for single-modality image matching, they often struggle with multimodal data because the descriptors trained on single-modality data tend to lack robustness against the non-linear variations present in multimodal data. Extending such methods to multimodal image matching often requires well-aligned multimodal data to learn modality-invariant descriptors. However, acquiring such data is often costly and impractical in many real-world scenarios. To address this challenge, we propose a modality-invariant feature learning network (MIFNet) to compute modality-invariant features for keypoint descriptions in multimodal image matching using only single-modality training data. Specifically, we propose a novel latent feature aggregation module and a cumulative hybrid aggregation module to enhance the base keypoint descriptors trained on single-modality data by leveraging pre-trained features from Stable Diffusion models. %, our approach generates robust and invariant features across diverse and unknown modalities. We validate our method with recent keypoint detection and description methods in three multimodal retinal image datasets (CF-FA, CF-OCT, EMA-OCTA) and two remote sensing datasets (Optical-SAR and Optical-NIR). Extensive experiments demonstrate that the proposed MIFNet is able to learn modality-invariant feature for multimodal image matching without accessing the targeted modality and has good zero-shot generalization ability. The code will be released at https://github.com/lyp-deeplearning/MIFNet.

cs.CV↗