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Fan Xiao

Publications and source records attributed to Fan Xiao.

At least 19 recordsLinked to original sources

RetroMPA: A Molecular Property-Aware Auxiliary Framework for Enhancing Retrosynthesis Prediction

Retrosynthesis is a cornerstone of drug discovery and organic synthesis. While data-driven deep learning models have shown remarkable progress, they autonomously learn reaction patterns from extensive datasets with limited integration of established chemical knowledge as priors. To address this limitation, we introduce RetroMPA, a molecular property-aware, post-hoc enhancement module that injects chemical knowledge into the retrosynthesis pipeline. Rather than functioning as an independent SMILES sequence generator, RetroMPA is a broadly applicable, model-agnostic chemical filter designed to recalibrate and optimize the predictive pathways of existing algorithms. This plug-and-play framework integrates seamlessly with a range of data-driven retrosynthesis methods, enhancing outputs without modifying model architecture or requiring resource-intensive retraining. By leveraging a property-aware latent embedding space, RetroMPA consistently improves top-1 accuracy across eight representative retrosynthesis models by an average of 5.50% on USPTO-50K. Furthermore, we validate its scalability on the large-scale USPTO-Full dataset, achieving an average improvement of about 2.03% across both template-based and template-free architectures. Wet-lab experiments provide preliminary support for the practical utility of the framework. These syntheses confirmed viable, previously unreported substrate combinations for classic reaction paradigms---specifically, Suzuki-Miyaura coupling, Bucherer reaction, and Friedel-Crafts acylation---suggesting that RetroMPA can operate beyond mere data fitting. The code is open-sourced at https://github.com/MengzhouLu/RetroMPA.

cs.LG

Color Fundus Photography Analysis: Co-evolution of Data, Preprocessing, and Modeling toward Multimodal AI

Color Fundus Photography (CFP) is a primary non-invasive imaging modality for large-scale screening of ophthalmic and systemic diseases. Existing surveys mainly summarize task-specific algorithms, datasets, or preprocessing techniques independently, lacking a unified perspective on their co-evolution with modern artificial intelligence. This review provides an integrated overview of CFP AI through the interplay of dataset evolution, preprocessing paradigms, and modeling frameworks. We show that CFP datasets have evolved from small single-center collections with task-specific labels to large multi-center resources featuring multimodal pairings and longitudinal clinical records. Preprocessing has progressed from conventional image enhancement to neural data-engineering pipelines, hardware-aware token optimization, and self-supervised imputation for incomplete electronic health records (EHRs). Meanwhile, modeling has advanced from convolutional neural networks (CNNs) to vision foundation models, state space models (SSMs), and multimodal expert architectures. At the multimodal frontier, CFP is increasingly integrated with EHRs and longitudinal patient information, enabling more comprehensive clinical reasoning beyond isolated image analysis. We conclude that future progress depends on the collaborative optimization of datasets, preprocessing, and multimodal modeling, providing a roadmap toward robust clinical deployment, improved cross-domain generalization, and resource-efficient edge intelligence.

cs.CV

DoseRAD2026 Challenge dataset: AI accelerated photon and proton dose calculation for radiotherapy

Purpose: Accurate dose calculation is essential in radiotherapy for precise tumor irradiation while sparing healthy tissue. With the growing adoption of MRI-guided and real-time adaptive radiotherapy, fast and accurate dose calculation on CT and MRI is increasingly needed. The DoseRAD2026 dataset and challenge provide a public benchmark of paired CT and MRI data with beam-level photon and proton Monte Carlo dose distributions for developing and evaluating advanced dose calculation methods. Acquisition and validation methods: The dataset comprises paired CT and MRI from 115 patients (75 training, 40 testing) treated on an MRI-linac for thoracic or abdominal lesions, derived from the SynthRAD2025 dataset. Pre-processing included deformable image registration, air-cavity correction, and resampling. Ground-truth photon (6 MV) and proton dose distributions were computed using open-source Monte Carlo algorithms, yielding 40,500 photon beams and 81,000 proton beamlets. Data format and usage notes: Data are organized into photon and proton subsets with paired CT-MRI images, beam-level dose distributions, and JSON beam configuration files. Files are provided in compressed MetaImage (.mha) format. The dataset is released under CC BY-NC 4.0, with training data available from April 2026 and the test set withheld until March 2030. Potential applications: The dataset supports benchmarking of fast dose calculation methods, including beam-level dose estimation for photon and proton therapy, MRI-based dose calculation in MRI-guided workflows, and real-time adaptive radiotherapy.

physics.med-ph

Towards Generalist Intelligence in Dentistry: Vision Foundation Models for Oral and Maxillofacial Radiology

Oral and maxillofacial radiology plays a vital role in dental healthcare, but radiographic image interpretation is limited by a shortage of trained professionals. While AI approaches have shown promise, existing dental AI systems are restricted by their single-modality focus, task-specific design, and reliance on costly labeled data, hindering their generalization across diverse clinical scenarios. To address these challenges, we introduce DentVFM, the first family of vision foundation models (VFMs) designed for dentistry. DentVFM generates task-agnostic visual representations for a wide range of dental applications and uses self-supervised learning on DentVista, a large curated dental imaging dataset with approximately 1.6 million multi-modal radiographic images from various medical centers. DentVFM includes 2D and 3D variants based on the Vision Transformer (ViT) architecture. To address gaps in dental intelligence assessment and benchmarks, we introduce DentBench, a comprehensive benchmark covering eight dental subspecialties, more diseases, imaging modalities, and a wide geographical distribution. DentVFM shows impressive generalist intelligence, demonstrating robust generalization to diverse dental tasks, such as disease diagnosis, treatment analysis, biomarker identification, and anatomical landmark detection and segmentation. Experimental results indicate DentVFM significantly outperforms supervised, self-supervised, and weakly supervised baselines, offering superior generalization, label efficiency, and scalability. Additionally, DentVFM enables cross-modality diagnostics, providing more reliable results than experienced dentists in situations where conventional imaging is unavailable. DentVFM sets a new paradigm for dental AI, offering a scalable, adaptable, and label-efficient model to improve intelligent dental healthcare and address critical gaps in global oral healthcare.

cs.CV

Utilizing 3D Fast Spin Echo Anatomical Imaging to Reduce the Number of Contrast Preparations in $T_{1\rho}$ Quantification of Knee Cartilage Using Learning-Based Methods

Purpose: To propose and evaluate an accelerated $T_{1\rho}$ quantification method that combines $T_{1\rho}$-weighted fast spin echo (FSE) images and proton density (PD)-weighted anatomical FSE images, leveraging deep learning models for $T_{1\rho}$ mapping. The goal is to reduce scan time and facilitate integration into routine clinical workflows for osteoarthritis (OA) assessment. Methods: This retrospective study utilized MRI data from 40 participants (30 OA patients and 10 healthy volunteers). A volume of PD-weighted anatomical FSE images and a volume of $T_{1\rho}$-weighted images acquired at a non-zero spin-lock time were used as input to train deep learning models, including a 2D U-Net and a multi-layer perceptron (MLP). $T_{1\rho}$ maps generated by these models were compared with ground truth maps derived from a traditional non-linear least squares (NLLS) fitting method using four $T_{1\rho}$-weighted images. Evaluation metrics included mean absolute error (MAE), mean absolute percentage error (MAPE), regional error (RE), and regional percentage error (RPE). Results: Deep learning models achieved RPEs below 5% across all evaluated scenarios, outperforming NLLS methods, especially in low signal-to-noise conditions. The best results were obtained using the 2D U-Net, which effectively leveraged spatial information for accurate $T_{1\rho}$ fitting. The proposed method demonstrated compatibility with shorter TSLs, alleviating RF hardware and specific absorption rate (SAR) limitations. Conclusion: The proposed approach enables efficient $T_{1\rho}$ mapping using PD-weighted anatomical images, reducing scan time while maintaining clinical standards. This method has the potential to facilitate the integration of quantitative MRI techniques into routine clinical practice, benefiting OA diagnosis and monitoring.

eess.IV

ERANet: Edge Replacement Augmentation for Semi-Supervised Meniscus Segmentation with Prototype Consistency Alignment and Conditional Self-Training

Manual segmentation is labor-intensive, and automatic segmentation remains challenging due to the inherent variability in meniscal morphology, partial volume effects, and low contrast between the meniscus and surrounding tissues. To address these challenges, we propose ERANet, an innovative semi-supervised framework for meniscus segmentation that effectively leverages both labeled and unlabeled images through advanced augmentation and learning strategies. ERANet integrates three key components: edge replacement augmentation (ERA), prototype consistency alignment (PCA), and a conditional self-training (CST) strategy within a mean teacher architecture. ERA introduces anatomically relevant perturbations by simulating meniscal variations, ensuring that augmentations align with the structural context. PCA enhances segmentation performance by aligning intra-class features and promoting compact, discriminative feature representations, particularly in scenarios with limited labeled data. CST improves segmentation robustness by iteratively refining pseudo-labels and mitigating the impact of label noise during training. Together, these innovations establish ERANet as a robust and scalable solution for meniscus segmentation, effectively addressing key barriers to practical implementation. We validated ERANet comprehensively on 3D Double Echo Steady State (DESS) and 3D Fast/Turbo Spin Echo (FSE/TSE) MRI sequences. The results demonstrate the superior performance of ERANet compared to state-of-the-art methods. The proposed framework achieves reliable and accurate segmentation of meniscus structures, even when trained on minimal labeled data. Extensive ablation studies further highlight the synergistic contributions of ERA, PCA, and CST, solidifying ERANet as a transformative solution for semi-supervised meniscus segmentation in medical imaging.

cs.CV

Numerical approximation of slowlingly varying envelope in finite element electromagnetism: a ray-wave method of modeling multi-scale devices

In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute the phase distribution of the electric field within the computational domain and construct a novel multi-scale basis function that combines the conventional polynomial basis function together with numerically resolved phase information of optical waves. Utilizing this multi-scale basis function, the finite element method can significantly reduce the degrees of freedom required for the solution while maintaining computational accuracy, thereby improving computational efficiency. Without loss of generality, we illustrate our approach via simulating the examples of lens groups and gradient-index lenses, accompanied with performance benchmark against the standard finite element method. The results demonstrate that the proposed method achieves consistent results with the standard finite element method but with a computational speed improved by an order of magnitude.

physics.optics

Cross-Fundus Transformer for Multi-modal Diabetic Retinopathy Grading with Cataract

Diabetic retinopathy (DR) is a leading cause of blindness worldwide and a common complication of diabetes. As two different imaging tools for DR grading, color fundus photography (CFP) and infrared fundus photography (IFP) are highly-correlated and complementary in clinical applications. To the best of our knowledge, this is the first study that explores a novel multi-modal deep learning framework to fuse the information from CFP and IFP towards more accurate DR grading. Specifically, we construct a dual-stream architecture Cross-Fundus Transformer (CFT) to fuse the ViT-based features of two fundus image modalities. In particular, a meticulously engineered Cross-Fundus Attention (CFA) module is introduced to capture the correspondence between CFP and IFP images. Moreover, we adopt both the single-modality and multi-modality supervisions to maximize the overall performance for DR grading. Extensive experiments on a clinical dataset consisting of 1,713 pairs of multi-modal fundus images demonstrate the superiority of our proposed method. Our code will be released for public access.

eess.IV

A Systematic Post-Processing Approach for Quantitative $T_{1\rho}$ Imaging of Knee Articular Cartilage

Objective: To establish an automated pipeline for post-processing of quantitative spin-lattice relaxation time constant in the rotating frame ($T_{1\rho}$) imaging of knee articular cartilage. Design: The proposed post-processing pipeline commences with an image standardisation procedure, followed by deep learning-based segmentation to generate cartilage masks. The articular cartilage is then automatically parcellated into 20 subregions, where $T_{1\rho}$ quantification is performed. The proposed pipeline was retrospectively validated on a dataset comprising knee $T_{1\rho}$ images of 10 healthy volunteers and 30 patients with knee osteoarthritis. Three experiments were conducted, namely an assessment of segmentation model performance (using Dice similarity coefficients, DSCs); an evaluation of the impact of standardisation; and a test of $T_{1\rho}$ quantification accuracy (using paired t-tests; root-mean-square deviations, RMSDs; and coefficients of variance of RMSDs, $CV_{RMSD}$). Statistical significance was set as p<0.05. Results: There was a substantial agreement between the subregional $T_{1\rho}$ quantification from the model-predicted masks and those from the manual segmentation labels. In patients, 17 of 20 subregions, and in healthy volunteers, 18 out of 20 subregions, demonstrated no significant difference between predicted and reference $T_{1\rho}$ quantifications. Average RMSDs were 0.79 ms for patients and 0.56 ms for healthy volunteers, while average $CV_{RMSD}$ were 1.97% and 1.38% for patients and healthy volunteers. Bland-Altman plots showed negligible bias across all subregions for patients and healthy volunteers. Conclusion: The proposed pipeline can perform automatic and reliable post-processing of quantitative $T_{1\rho}$ images of knee articular cartilage.

eess.IV

Coherent XUV super continuum emission from atomic bound states

Coherent supercontinuum radiation in the extreme-ultraviolet (XUV) range is indispensable for synthesizing attosecond light pulses and for exploring transient atomic structures. Here, we report the striking observations of coherent XUV supercontinuum (XSC) extended from below to far above the ionization threshold, which exhibits completely different temporal and spatial properties comparing to the conventional rescattering induced high harmonic generation (HHG). We demonstrate that the strong-field created coherence among bound orbitals strongly distort the atomic transition energies during the pulse, leading to coherent emission spanning tens of electron-volts, in contrast to the line emission via free-induction decay occurring after the pulse. The supposed non-radiating bound dark states contribute as well by emitting dressed energy through dark-to-bright emission mechanism. All the processes modulated at sub-cycle time scale jointly form this new-type coherent XSC. This work achieves the strong-field attosecond control of the exotic atomic radiation dynamics and provides the means of simultaneous generation of separated attosecond sources, i.e., XSC and HHG, with potential advancing attosecond interferometry.

physics.atom-ph

Unsupervised Domain Adaptation for Automated Knee Osteoarthritis Phenotype Classification

Purpose: The aim of this study was to demonstrate the utility of unsupervised domain adaptation (UDA) in automated knee osteoarthritis (OA) phenotype classification using a small dataset (n=50). Materials and Methods: For this retrospective study, we collected 3,166 three-dimensional (3D) double-echo steady-state magnetic resonance (MR) images from the Osteoarthritis Initiative dataset and 50 3D turbo/fast spin-echo MR images from our institute (in 2020 and 2021) as the source and target datasets, respectively. For each patient, the degree of knee OA was initially graded according to the MRI Osteoarthritis Knee Score (MOAKS) before being converted to binary OA phenotype labels. The proposed UDA pipeline included (a) pre-processing, which involved automatic segmentation and region-of-interest cropping; (b) source classifier training, which involved pre-training phenotype classifiers on the source dataset; (c) target encoder adaptation, which involved unsupervised adaption of the source encoder to the target encoder and (d) target classifier validation, which involved statistical analysis of the target classification performance evaluated by the area under the receiver operating characteristic curve (AUROC), sensitivity, specificity and accuracy. Additionally, a classifier was trained without UDA for comparison. Results: The target classifier trained with UDA achieved improved AUROC, sensitivity, specificity and accuracy for both knee OA phenotypes compared with the classifier trained without UDA. Conclusion: The proposed UDA approach improves the performance of automated knee OA phenotype classification for small target datasets by utilising a large, high-quality source dataset for training. The results successfully demonstrated the advantages of the UDA approach in classification on small datasets.

eess.IV

Cross-Field Transformer for Diabetic Retinopathy Grading on Two-field Fundus Images

Automatic diabetic retinopathy (DR) grading based on fundus photography has been widely explored to benefit the routine screening and early treatment. Existing researches generally focus on single-field fundus images, which have limited field of view for precise eye examinations. In clinical applications, ophthalmologists adopt two-field fundus photography as the dominating tool, where the information from each field (i.e.,macula-centric and optic disc-centric) is highly correlated and complementary, and benefits comprehensive decisions. However, automatic DR grading based on two-field fundus photography remains a challenging task due to the lack of publicly available datasets and effective fusion strategies. In this work, we first construct a new benchmark dataset (DRTiD) for DR grading, consisting of 3,100 two-field fundus images. To the best of our knowledge, it is the largest public DR dataset with diverse and high-quality two-field images. Then, we propose a novel DR grading approach, namely Cross-Field Transformer (CrossFiT), to capture the correspondence between two fields as well as the long-range spatial correlations within each field. Considering the inherent two-field geometric constraints, we particularly define aligned position embeddings to preserve relative consistent position in fundus. Besides, we perform masked cross-field attention during interaction to flter the noisy relations between fields. Extensive experiments on our DRTiD dataset and a public DeepDRiD dataset demonstrate the effectiveness of our CrossFiT network. The new dataset and the source code of CrossFiT will be publicly available at https://github.com/FDU-VTS/DRTiD.

cs.CV

Deep-OCTA: Ensemble Deep Learning Approaches for Diabetic Retinopathy Analysis on OCTA Images

The ultra-wide optical coherence tomography angiography (OCTA) has become an important imaging modality in diabetic retinopathy (DR) diagnosis. However, there are few researches focusing on automatic DR analysis using ultra-wide OCTA. In this paper, we present novel and practical deep-learning solutions based on ultra-wide OCTA for the Diabetic Retinopathy Analysis Challenge (DRAC). In the segmentation of DR lesions task, we utilize UNet and UNet++ to segment three lesions with strong data augmentation and model ensemble. In the image quality assessment task, we create an ensemble of InceptionV3, SE-ResNeXt, and Vision Transformer models. Pre-training on the large dataset as well as the hybrid MixUp and CutMix strategy are both adopted to boost the generalization ability of our model. In the DR grading task, we build a Vision Transformer (ViT) and fnd that the ViT model pre-trained on color fundus images serves as a useful substrate for OCTA images. Our proposed methods ranked 4th, 3rd, and 5th on the three leaderboards of DRAC, respectively. The source code will be made available at https://github.com/FDU-VTS/DRAC.

eess.IV

A machine learning based column-and-row generation approach for integrated air cargo recovery problem

Freighter airlines need to recover both aircraft and cargo schedules when disruptions happen. This process is usually divided into three sequential decisions to recovery flights, aircraft, and cargoes. This study focuses on the integrated recovery problem that makes aircraft and cargo recovery decisions simultaneously. We formulate two integrated models based on the flight connection network, one is the arc-based model, and the other is the string-based model. The arc-based model makes the flight delay decisions by duplicating flight copies, and is solved directly by commercial solvers such as Cplex. The string-based model makes the flight delay decisions in the variable generation process. The main difficulty of the string-based model is that the number of constraints grows with the newly generated flight delay decisions. Therefore, the traditional column generation method can not be applied directly. To tackle this challenge, we propose a machine learning based column-and-row generation approach. The machine learning method is used to uncover the critical delay decisions of short through connections in each column-and-row generation iteration by eliminating the poor flight delay decisions. We also propose a set of valid inequality constraints which can greatly improve the objective of LP relaxation solution and reduce the integral gap. The effectiveness and efficiency of our model is tested by simulated scenarios based on real operational data from the largest Chinese freighter airlines. The computational results show that a significant cost reduction can be achieved with the proposed string-based model in reasonable time.

math.OC

Self-organized Polygon Formation Control based on Distributed Estimation

This paper studies the problem of controlling a multi-robot system to achieve a polygon formation in a self-organized manner. Different from the typical formation control strategies where robots are steered to satisfy the predefined control variables, such as pairwise distances, relative positions and bearings, the foremost idea of this paper is to achieve polygon formations by injecting control inputs randomly to a few robots (say, vertex robots) of the group, and the rest follow the simple principles of moving towards the midpoint of their two nearest neighbors in the ring graph without any external inputs. In our problem, a fleet of robots is initially distributed in the plane. The socalled vertex robots take the responsibility of determining the geometric shape of the entire formation and its overall size, while the others move so as to minimize the differences with two direct neighbors. In the first step, each vertex robot estimates the number of robots in its associated chain. Two types of control inputs that serve for the estimation are designed using the measurements from the latest and the last two time instants respectively. In the second step, the self-organized formation control law is proposed where only vertex robots receive external information. Comparisons between the two estimation strategies are carried out in terms of the convergence speed and robustness. The effectiveness of the whole control framework is further validated in both simulation and physical experiments.

cs.RO

Denoising of Three-Dimensional Fast Spin Echo Magnetic Resonance Images of Knee Joints using Spatial-Variant Noise-Relevant Residual Learning of Convolution Neural Network

Two-dimensional (2D) fast spin echo (FSE) techniques play a central role in the clinical magnetic resonance imaging (MRI) of knee joints. Moreover, three-dimensional (3D) FSE provides high-isotropic-resolution magnetic resonance (MR) images of knee joints, but it has a reduced signal-to-noise ratio compared to 2D FSE. Deep-learning denoising methods are a promising approach for denoising MR images, but they are often trained using synthetic noise due to challenges in obtaining true noise distributions for MR images. In this study, inherent true noise information from 2-NEX acquisition was used to develop a deep-learning model based on residual learning of convolutional neural network (CNN), and this model was used to suppress the noise in 3D FSE MR images of knee joints. The proposed CNN used two-step residual learning over parallel transporting and residual blocks and was designed to comprehensively learn real noise features from 2-NEX training data. The results of an ablation study validated the network design. The new method achieved improved denoising performance of 3D FSE knee MR images compared with current state-of-the-art methods, based on the peak signal-to-noise ratio and structural similarity index measure. The improved image quality after denoising using the new method was verified by radiological evaluation. A deep CNN using the inherent spatial-varying noise information in 2-NEX acquisitions was developed. This method showed promise for clinical MRI assessments of the knee, and has potential applications for the assessment of other anatomical structures.

eess.IV

Magnetic ground-state of the one-dimensional ferromagnetic chain compounds $M$(NCS)$_2$(thiourea)$_2$; $M$ = Ni, Co

The magnetic properties of the two isostructural molecule-based magnets, Ni(NCS)$_{2}$(thiourea)$_{2}$, $S$ = 1, [thiourea = SC(NH$_2$)$_2$] and Co(NCS)$_{2}$(thiourea)$_{2}$, $S$ = 3/2, are characterised using several techniques in order to rationalise their relationship with structural parameters and ascertain magnetic changes caused by substitution of the spin. Zero-field heat capacity and muon-spin relaxation measurements reveal low-temperature long-range ordering in both compounds, in addition to Ising-like ($D < 0$) single-ion anisotropy ($D_{\rm{Co}} \sim$ -100 K, $D_{\rm{Ni}} \sim$ -10 K). Crystal and electronic structure, combined with DC-field magnetometry, affirm highly quasi-one-dimensional behaviour, with ferromagnetic intrachain exchange interactions $J_{\rm{Co}}\approx+4$ K and $J_{\rm{Ni}}\sim+100$ K and weak antiferromagnetic interchain exchange, on the order of $J'$ $\sim-0.1$ K. Electron charge and spin-density mapping reveals through-space exchange as a mechanism to explain the large discrepancy in $J$-values despite, from a structural perspective, the highly similar exchange pathways in both materials. Both species can be compared to the similar compounds $M$Cl$_2$(thiourea)$_4$, $M$ = Ni(II) (DTN) and Co(II) (DTC), where DTN is know to harbour two magnetic field-induced quantum critical points. Direct comparison of DTN and DTC with the compounds studied here shows that substituting the halide Cl$^-$ ion, for the NCS$^-$ ion, results in a dramatic change in both the structural and magnetic properties.

cond-mat.str-el

AutoKnow: Self-Driving Knowledge Collection for Products of Thousands of Types

Can one build a knowledge graph (KG) for all products in the world? Knowledge graphs have firmly established themselves as valuable sources of information for search and question answering, and it is natural to wonder if a KG can contain information about products offered at online retail sites. There have been several successful examples of generic KGs, but organizing information about products poses many additional challenges, including sparsity and noise of structured data for products, complexity of the domain with millions of product types and thousands of attributes, heterogeneity across large number of categories, as well as large and constantly growing number of products. We describe AutoKnow, our automatic (self-driving) system that addresses these challenges. The system includes a suite of novel techniques for taxonomy construction, product property identification, knowledge extraction, anomaly detection, and synonym discovery. AutoKnow is (a) automatic, requiring little human intervention, (b) multi-scalable, scalable in multiple dimensions (many domains, many products, and many attributes), and (c) integrative, exploiting rich customer behavior logs. AutoKnow has been operational in collecting product knowledge for over 11K product types.

cs.AI