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DrugMAP: Deep Multimodal Transformers for Drug-Target Mechanism of Action Prediction drug - map:用于药物靶标作用机制预测的深度多模态变压器
Pub Date : 2025-04-30 DOI: 10.1109/TAI.2025.3565671
Rangan Das;Swadesh Jana;Anannyo Dey;Pascal Le Corre;Marc Cuggia;Ujjwal Maulik;Sanghamitra Bandyopadhyay
The development of new drugs is an expensive and time-consuming process, often hindered by the lack of reliable models to predict drug-target interactions (DTIs) and their mechanisms of action (MoA). Existing deep learning-based methods for DTI prediction typically focus only on binary classification of interactions, overlooking the complex mechanisms underlying these interactions. Moreover, the absence of comprehensive datasets for modeling MoA further complicates this task. To address these limitations, we introduce DrugMAP, a novel multimodal deep learning model that integrates graph neural networks and transformer-based architectures to predict both DTIs and their MoA. We construct a large-scale dataset from multiple public sources, adding a new level of complexity by including detailed MoA annotations for thousands of drug-target pairs. DrugMAP simultaneously leverages the molecular and atomic-level structures of drugs and target proteins, utilizing multirepresentational encoders for enhanced feature extraction. Experimental results show that DrugMAP outperforms state-of-the-art models for both DTI and MoA prediction across multiple benchmark datasets. Our model achieves a 3.5% improvement in AUC for MoA prediction, demonstrating its potential for guiding drug discovery and understanding adverse drug events.
新药的开发是一个昂贵且耗时的过程,往往由于缺乏预测药物-靶标相互作用(DTIs)及其作用机制(MoA)的可靠模型而受到阻碍。现有的基于深度学习的DTI预测方法通常只关注相互作用的二元分类,而忽略了这些相互作用背后的复杂机制。此外,缺乏全面的数据集来建模MoA进一步复杂化了这项任务。为了解决这些限制,我们引入了DrugMAP,这是一种新型的多模态深度学习模型,它集成了图神经网络和基于变压器的架构来预测dti及其MoA。我们从多个公共来源构建了一个大规模数据集,通过包含数千个药物靶标对的详细MoA注释,增加了一个新的复杂性水平。DrugMAP同时利用药物和靶蛋白的分子和原子水平结构,利用多表示编码器增强特征提取。实验结果表明,在多个基准数据集上,DrugMAP在DTI和MoA预测方面都优于最先进的模型。我们的模型在MoA预测方面的AUC提高了3.5%,证明了它在指导药物发现和理解药物不良事件方面的潜力。
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引用次数: 0
EncryptFlow: Efficient and Lossless Image Encryption Network Based on Normalizing Flows EncryptFlow:基于归一化流的高效无损图像加密网络
Pub Date : 2025-04-29 DOI: 10.1109/TAI.2025.3565483
Menglin Yang;Dong Xie;Guiting Zhang;Fulong Chen;Taochun Wang;Peng Hu
Compared with the cryptographic image encryption schemes, neural networks (NN) based image encryption schemes exhibit a significantly larger key space and offer enhanced capabilities for parallel processing of image data. However, most existing NN-based image encryption schemes suffer from high time complexity in generating random keys, and their decryption processes often fail to fully recover the plaintext images without loss. In this article, we first propose a normalizing flows based encryption network, called EncryptFlow, designed to achieve efficient and lossless image encryption. Normalizing flows employ a special coupling structure to couple the partitioned data, thereby establishing interdependence among them. Specifically, we utilize coupling structures (e.g., additive coupling) that allows the image blocks to alternately encrypt each other during forward propagation. Additionally, we devise a key generation algorithm that produces sub-keys tailored for each layer of the encryption network. The proposed EncryptFlow network seamlessly integrates both encryption and decryption functionalities, leveraging the XOR operation as the encryption function within each layer. The experimental results and comparative analyses indicate that EncryptFlow can encrypt $256times 256$ grayscale images with an average time of merely $0.047s$, and similarly, it requires only $0.188s$ to encrypt color images of the same dimensions.
与加密图像加密方案相比,基于神经网络(NN)的图像加密方案具有更大的密钥空间,并提供了更强的图像数据并行处理能力。然而,现有的大多数基于神经网络的图像加密方案在生成随机密钥时存在较高的时间复杂度,其解密过程往往无法完全恢复明文图像而不丢失。在本文中,我们首先提出了一种基于规范化流的加密网络,称为EncryptFlow,旨在实现高效无损的图像加密。规范化流采用一种特殊的耦合结构来耦合划分的数据,从而在它们之间建立相互依赖关系。具体来说,我们利用耦合结构(例如,加性耦合),允许图像块在前向传播期间交替地相互加密。此外,我们设计了一种密钥生成算法,该算法为加密网络的每一层生成量身定制的子密钥。提出的EncryptFlow网络无缝集成了加密和解密功能,利用异或操作作为每层中的加密功能。实验结果和对比分析表明,EncryptFlow可以加密256 × 256的灰度图像,平均时间仅为0.047美元,同样,加密相同维度的彩色图像只需要0.188美元。
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引用次数: 0
Enhancing Facial Expression Recognition With AI Agents: A Semisupervised Guided Adaptive $beta$-VAE Coupled With Interval Type-2 Fuzzy Classifier 人工智能增强面部表情识别:半监督引导自适应$beta$-VAE与区间2型模糊分类器的结合
Pub Date : 2025-04-29 DOI: 10.1109/TAI.2025.3565225
Mohd Aquib;Nishchal K. Verma;M. Jaleel Akhtar
Facial expression recognition (FER) is a complex task, hindered by subtle distinctions between expression classes, significant variability within each class, and external influences such as identity, pose, age, and ethnicity. As a result, achieving pure expression encodings that are resilient to exogenous factors proves elusive, thereby compromising the downstream classification tasks. This study presents a novel intelligent FER scheme that mitigates the impact of external confounders by integrating disentangled representation learning with fuzzy logic. Building on Adaptive $beta$-variational autoencoder (VAE) [1] as a backbone, we develop a semisupervised guided adaptive $beta$ variational autoencoder (GA-$beta$-VAE) capable of isolating expression features from exogenous factors. Specifically, the adaptive $beta$-VAE is augmented with two additional branches: a deformable PCA-based secondary decoder that disentangles expression-irrelevant transformations from the core expression content, and an adversarial excitation–inhibition branch that forces the “target” (expression) latent variables to be informative only of expressions. This yields well separated, expression-centric embeddings that are subsequently processed by an interval type-2 (IT2) fuzzy classification unit to predict the corresponding expression classes. By avoiding reliance on paired data or explicit annotations, this approach offers a scalable and flexible solution for FER. Experimental evaluations on benchmark datasets [extended Cohn–Kanade (CK+), facial expression recognition plus (FER+), and real-world affective faces database (RAF-DB)] demonstrate the framework’s effectiveness in addressing the challenges posed by exogenous factors, achieving superior accuracy and interpretability compared to state-of-the-art methods.
面部表情识别(FER)是一项复杂的任务,受到表情类别之间的细微差异、类别内部的显著差异以及身份、姿势、年龄和种族等外部影响的阻碍。因此,实现对外源因素具有弹性的纯表达编码被证明是难以实现的,从而影响了下游的分类任务。本研究提出了一种新的智能模糊学习方案,通过将解纠缠表示学习与模糊逻辑相结合,减轻了外部混杂因素的影响。我们以自适应$beta$-变分自编码器(VAE)[1]为骨干,开发了一种半监督引导的自适应$beta$-变分自编码器(GA-$beta$-VAE),能够将表达特征与外源因素隔离开来。具体来说,自适应的$beta$-VAE增加了两个额外的分支:一个可变形的基于pca的二级解码器,它从核心表达内容中分离出与表达无关的转换,以及一个对抗性的兴奋抑制分支,它迫使“目标”(表达)潜在变量仅提供表达的信息。这产生了分离良好的、以表达式为中心的嵌入,随后由区间类型-2 (IT2)模糊分类单元处理,以预测相应的表达式类。通过避免对成对数据或显式注释的依赖,该方法为FER提供了可扩展且灵活的解决方案。对基准数据集[扩展科恩-卡纳德(CK+),面部表情识别plus (FER+)和现实世界情感面部数据库(RAF-DB)]的实验评估表明,与最先进的方法相比,该框架在解决外源因素带来的挑战方面具有有效性,实现了更高的准确性和可解释性。
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引用次数: 0
Adaptive Head Pruning for Attention Mechanism in the Maritime Domain 海事领域注意机制的自适应头部修剪
Pub Date : 2025-04-28 DOI: 10.1109/TAI.2025.3558724
Walid Messaoud;Rim Trabelsi;Adnane Cabani;Fatma Abdelkefi
In this article, we introduce a novel and synergistic approach that combines attention mechanisms, low-visibility enhancement network (LVENet) for image visibility enhancement, and a tailored head pruning method for multihead self attention (MHSA) models, specifically engineered for attention augmented convolutional network (AACN) and bottleneck transformers (BoTNets). The integration of these techniques aims to comprehensively address the challenges associated with object detection in the maritime domain. The attention mechanism selectively emphasizes critical areas of the image, LVENet enhances visibility under challenging conditions, and the head pruning method optimizes model efficiency and simplicity. Employing meticulous selection and evaluation, our approach achieves precise head pruning without compromising detection performance. Validation using common and maritime datasets underscores the effectiveness of our approach. The results showcase a substantial reduction in epoch time by over 30%, while enhancing accuracy, improving computational efficiency, and streamlining model complexity. This innovation facilitates deployment in challenging maritime scenarios.
在本文中,我们介绍了一种新颖的协同方法,该方法结合了注意机制,用于图像可见性增强的低可见性增强网络(LVENet),以及针对多头自我注意(MHSA)模型的定制头部修剪方法,该模型专门针对注意力增强卷积网络(AACN)和瓶颈转换器(BoTNets)设计。这些技术的整合旨在全面解决与海洋领域目标检测相关的挑战。注意机制选择性地强调图像的关键区域,LVENet增强了挑战性条件下的可见性,头部修剪方法优化了模型的效率和简单性。采用细致的选择和评估,我们的方法在不影响检测性能的情况下实现精确的头部修剪。使用通用和海事数据集的验证强调了我们方法的有效性。结果显示,历元时间大幅减少了30%以上,同时提高了精度,提高了计算效率,简化了模型复杂性。这一创新有助于在具有挑战性的海上场景中进行部署。
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引用次数: 0
Prescribed Performance Resilient Motion Coordination With Actor–Critic Reinforcement Learning Design for UAV-USV Systems 无人机-无人潜航器系统规定性能弹性运动协调与Actor-Critic强化学习设计
Pub Date : 2025-04-28 DOI: 10.1109/TAI.2025.3564900
Jawhar Ghommam;Maarouf Saad;Mohammad H. Rahman;Quanmin Zhu
In this article, we develop a virtual vehicle scheme to solve the coordination control problem under denial-of-service (DoS) attacks for heterogeneous vehicles. This system includes an unmanned surface vessel (USV) in distress, sharing kinematic data, and a helicopter receiving data from the latter through wireless communication. Specifically, we carefully develop an estimator to model the unmeasurable states of the USV in the presence of DoS attacks. The virtual vehicle concept is then utilized to generate a velocity reference output for the helicopter to follow. To achieve preset tracking performances, the cascade structure of the helicopter is exploited, where the backstepping control strategy is used via a barrier Lyapunov function. To handle input constraints, auxiliary systems are built to bridge the association between input saturation errors and performance constraints. Furthermore, to mitigate the saturation effect of bounded inputs and model uncertainties in the attitude dynamics, a fixed-time reinforcement learning (FT-RL) control algorithm is designed according to actor–critic strategy. Stability analysis is thoroughly studied with the help of Lyapunov stability where sufficient conditions for the whole closed-loop system have been obtained. Numerical simulations have been shown to validate the proposed coordination strategy.
在本文中,我们开发了一个虚拟车辆方案来解决异构车辆在拒绝服务(DoS)攻击下的协调控制问题。该系统包括一艘遇险无人水面舰艇(USV),共享运动学数据,一架直升机通过无线通信接收来自后者的数据。具体来说,我们仔细开发了一个估计器来模拟存在DoS攻击时USV的不可测量状态。然后利用虚拟飞行器的概念来生成一个速度参考输出供直升机跟随。为了实现预设的跟踪性能,利用直升机的级联结构,其中通过障碍李雅普诺夫函数使用后退控制策略。为了处理输入约束,建立了辅助系统来连接输入饱和误差和性能约束之间的联系。此外,为了减轻姿态动力学中有界输入的饱和效应和模型的不确定性,设计了一种基于actor-critic策略的固定时间强化学习(FT-RL)控制算法。利用李雅普诺夫稳定性对系统的稳定性进行了深入的研究,得到了整个闭环系统存在的充分条件。数值模拟验证了所提出的协调策略。
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引用次数: 0
Quantization-Based 3D-CNNs Through Circular Gradual Unfreezing for DeepFake Detection 基于量化的3d - cnn循环渐进解冻深度假检测
Pub Date : 2025-04-28 DOI: 10.1109/TAI.2025.3564903
Emmanuel Pintelas;Ioannis E. Livieris;Panagiotis E. Pintelas
In the dynamic domain of synthetic media, deepfakes challenge the trust in digital communication. The identification of manipulated content is essential to ensure the authenticity of shared information. Recent advances in deepfake detection have focused on developing sophisticated convolutional neural network (CNN)-based approaches. However, these approaches remain anchored within the continuous feature space, potentially missing manipulative signatures that might be more salient in a discrete domain. For this task, we propose a new strategy that combines insights from both continuous and discrete spaces for enhanced deepfake detection. Our hypothesis is that deepfakes may lie closer to a discrete space, potentially revealing hidden patterns that are not evident in continuous representations. In addition, we propose a new gradual-unfreezing technique, employed in the proposed framework to slowly adapt the network parameters to align with the new combined representation. Via comprehensive experimentation, the efficiency of the proposed approach is highlighted, in comparison with state-of-the-art (SoA) deepfake detection strategies.
在合成媒体的动态领域,深度造假对数字传播的信任构成了挑战。识别被操纵的内容对于确保共享信息的真实性至关重要。深度假检测的最新进展集中在开发复杂的基于卷积神经网络(CNN)的方法上。然而,这些方法仍然固定在连续特征空间中,可能会丢失在离散域中可能更加突出的操纵签名。对于这项任务,我们提出了一种新的策略,该策略结合了来自连续和离散空间的见解,以增强深度伪造检测。我们的假设是,深度造假可能更接近离散空间,潜在地揭示出在连续表示中不明显的隐藏模式。此外,我们提出了一种新的渐进解冻技术,该技术在所提出的框架中使用,以缓慢地调整网络参数以与新的组合表示对齐。通过全面的实验,与最先进的(SoA)深度假检测策略相比,该方法的效率得到了强调。
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引用次数: 0
A Multitropical Cyclone Trajectory Prediction Method Based on Density Maps With Memory and Data Fusion 基于密度图记忆和数据融合的多热带气旋轨迹预测方法
Pub Date : 2025-04-28 DOI: 10.1109/TAI.2025.3564911
Dongfang Ma;Zhaoyang Ma;Chengying Wu;Jianmin Lin
Tropical cyclones (TCs) are destructive weather systems, and the accurate prediction of the trajectory of TCs is crucial. Previous studies have focused mainly on trajectory prediction for individual TCs, which cannot take into account the interaction between different TCs, affecting the prediction performance. To address this problem, this study proposed an innovative method for multi-TC trajectory prediction based on a density map. Instead of predicting the location of a TC directly, the article first predicts the density map of a sea area, and then obtain TC centers from the predicted density maps. In the first step, a relation extraction module (REM) is proposed in order to analyze the interaction between multiple TCs. Further, a 3-D cloud feature extraction module was designed to enhance the ability to use 3-D cloud structural information on TCs via feature extraction and the fusion of density maps, satellite images, and environmental data. In addition, a long short-term memory (LSTM) fusion module was designed to adaptively select important historical information, which improves the ability to extract long-term spatiotemporal dependencies. In the second step, those density map pixels with extreme values are identified as TC centers. The proposed method was verified by experiments using Gridsat, IBTrACS, and ERA5 datasets. The results show that the mean distance error of TC trajectory prediction is reduced by 10.0%, 10.7%, 10.5%, and 11.7% for overall performance, and 21.5%, 18.0%, 19.1%, and 19.8% for multi-TC scenario in the 6-, 12-, 18-, and 24-h predictions compared with state-of-the-art prediction models.
热带气旋是一种具有破坏性的天气系统,对其运动轨迹的准确预测至关重要。以往的研究主要集中在单个tc的轨迹预测上,没有考虑到不同tc之间的相互作用,影响了预测效果。针对这一问题,本文提出了一种基于密度图的多tc轨迹预测方法。本文不是直接预测TC的位置,而是先预测一个海域的密度图,然后从预测的密度图中得到TC的中心。首先,提出了关系提取模块(REM)来分析多个tc之间的交互。此外,设计了三维云特征提取模块,通过特征提取和密度图、卫星图像和环境数据的融合,增强了在tc上使用三维云结构信息的能力。此外,设计了长短期记忆融合模块,自适应选择重要历史信息,提高了提取长期时空依赖关系的能力。第二步,将具有极值的密度图像素识别为TC中心。利用Gridsat、IBTrACS和ERA5数据集进行了实验验证。结果表明,在6、12、18和24 h的预测中,TC轨迹预测的平均距离误差与现有预测模型相比分别降低了10.0%、10.7%、10.5%和11.7%,在多TC场景下的平均距离误差分别降低了21.5%、18.0%、19.1%和19.8%。
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引用次数: 0
ECG_DEEPNet: A Novel Approach for Delineation and Classification of Electrocardiogram Signal Based on Ensemble Deep-Learning ECG_DEEPNet:一种基于集成深度学习的心电图信号描述与分类新方法
Pub Date : 2025-04-25 DOI: 10.1109/TAI.2025.3564603
Neenu Sharma;Deepak Joshi
The advancements in telehealth monitoring technology have enabled the collection of vast quantities of electro-physiological signals, including the electrocardiogram (ECG) which contains critical diagnostic information about cardiac diseases. There are two main key challenges in the automatic classification of cardiac rhythms. First, addressing the specific characteristics of irregular heartbeats is critical for accurate classification. Second, the low frequency of ECG signals combined with noise interference makes it particularly difficult to efficiently detect abnormal electrical activity in the heart. To solve this issue, this article proposes an ensemble deep-learning model, ECG_DEEPNet architecture to enhance the delineation of ECG signals with improved accuracy for better diagnosis in telemedicine monitoring systems. The presented technique consists of a feature extraction stage using a convolutional neural network (CNN) and a sequence processing stage using a combination of gated recurrent units (GRU) and bidirectional long short-term memory (BiLSTM) networks. The proposed method is divided into four parts: first, the signal preprocessing, second waveform segmentation, third classification of ECG signals and lastly results are evaluated on the proposed model. The proposed technique was tested and trained using standard Lobachevsky University Electrocardiography Database (LUDB) and QT database (QTDB) containing annotation of a waveform for accurate classification of ECG wave components. The presented technique shows the average accuracy of 99.82%, 98.50%, and 97.42% for QRS, P, and T on the QTDB database, and 99.96%, 98.82%, and 99.47% on LUDB dataset, respectively, for classification and delineation of ECG signals. The proposed technique achieves better performance compared to state-of-the-art methods, which results in a better diagnosis of heart-related problems.
远程医疗监测技术的进步使大量电生理信号的收集成为可能,包括包含心脏疾病关键诊断信息的心电图(ECG)。在心律的自动分类中有两个主要的关键挑战。首先,解决不规则心跳的具体特征是准确分类的关键。其次,心电信号的低频加上噪声干扰使得有效检测心脏异常电活动变得特别困难。为了解决这一问题,本文提出了一种集成深度学习模型——ECG_DEEPNet架构,以提高心电信号的描绘精度,从而更好地用于远程医疗监测系统的诊断。该技术包括使用卷积神经网络(CNN)的特征提取阶段和使用门控循环单元(GRU)和双向长短期记忆(BiLSTM)网络组合的序列处理阶段。该方法分为四个部分:首先是信号预处理,其次是波形分割,第三是心电信号分类,最后是对所提模型的结果进行评价。使用标准的Lobachevsky大学心电图数据库(LUDB)和QT数据库(QTDB)对所提出的技术进行了测试和训练,其中包含波形注释,用于准确分类心电波成分。该方法在QTDB数据库上对QRS、P和T的平均准确率分别为99.82%、98.50%和97.42%,在LUDB数据集上对心电信号进行分类和描绘的平均准确率分别为99.96%、98.82%和99.47%。与最先进的方法相比,所提出的技术实现了更好的性能,从而更好地诊断心脏相关问题。
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引用次数: 0
Empirical Evaluation of Public HateSpeech Datasets 公共仇恨言论数据集的实证评价
Pub Date : 2025-04-25 DOI: 10.1109/TAI.2025.3564605
Sardar Jaf;Basel Barakat
Despite the extensive communication benefits offered by social media platforms, numerous challenges must be addressed to ensure user safety. One of the most significant risks faced by users on these platforms is targeted hatespeech. Social media platforms are widely utilized for generating datasets employed in training and evaluating machine learning algorithms for hatespeech detection. However, existing public datasets exhibit numerous limitations, hindering the effective training of these algorithms and leading to inaccurate hatespeech classification. This study provides a systematic empirical evaluation of several public datasets commonly used in automated hatespeech classification. Through rigorous analysis, we present compelling evidence highlighting the limitations of current hatespeech datasets. Additionally, we conduct a range of statistical analyses to elucidate the strengths and weaknesses inherent in these datasets. This work aims to advance the development of more accurate and reliable machine learning models for hatespeech detection by addressing the dataset limitations identified.
尽管社交媒体平台提供了广泛的沟通好处,但必须解决许多挑战,以确保用户安全。用户在这些平台上面临的最大风险之一是有针对性的仇恨言论。社交媒体平台被广泛用于生成用于训练和评估仇恨语音检测的机器学习算法的数据集。然而,现有的公共数据集显示出许多局限性,阻碍了这些算法的有效训练,并导致不准确的仇恨言论分类。本研究对自动仇恨语音分类中常用的几个公共数据集进行了系统的实证评估。通过严格的分析,我们提出了令人信服的证据,突出了当前仇恨言论数据集的局限性。此外,我们进行了一系列的统计分析,以阐明这些数据集中固有的优势和劣势。这项工作旨在通过解决所确定的数据集限制,推进更准确、更可靠的仇恨语音检测机器学习模型的开发。
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引用次数: 0
RSMBSP-DON: RNA-Small Molecule Binding Sites Prediction by Dual-Path Feature Extraction and One-Dimensional Multiscale Feature Fusion Network RSMBSP-DON:基于双路径特征提取和一维多尺度特征融合网络的rna -小分子结合位点预测
Pub Date : 2025-04-25 DOI: 10.1109/TAI.2025.3564243
Xiao Yang;Zhan-Li Sun;Mengya Liu;Zhigang Zeng;Kin-Man Lam;Xin Wang
Due to the significant differences between the structural and sequence information of RNA, accurately predicting RNA-small molecule binding sites by utilizing these two attributes remains a challenging task. This study introduces a novel network for predicting RNA-small molecule binding sites, employing a two-stage approach that integrates feature extraction and fusion processes. On one hand, in order to capture the diverse characteristic information of RNA, a dual-path feature extraction module is proposed to extract features from both short-range and long-range perspectives, by incorporating convolutional and attention networks. On the other hand, a one-dimensional multiscale feature fusion module, consisting of parallel one-dimensional convolutional kernels, is proposed to extract feature information at multiple granularities and to effectively integrate the features of nucleotides on the RNA chain and their neighboring nucleotides. Experimental results demonstrate that RNA-small molecule binding sites prediction by dual-path feature extraction and one-dimensional multiscale feature fusion network (RSMBSP-DON) is competitive with some recently reported methods.
由于RNA的结构信息和序列信息存在显著差异,因此利用这两种属性准确预测RNA-小分子结合位点仍然是一项具有挑战性的任务。本研究引入了一种预测rna -小分子结合位点的新网络,采用两阶段方法,整合了特征提取和融合过程。一方面,为了捕获RNA的多种特征信息,提出了一种双路径特征提取模块,结合卷积和注意网络,从近程和长程两个角度提取特征。另一方面,提出了一种由平行一维卷积核组成的一维多尺度特征融合模块,提取多粒度特征信息,有效整合RNA链上核苷酸及其相邻核苷酸的特征。实验结果表明,基于双路径特征提取和一维多尺度特征融合网络(RSMBSP-DON)的rna -小分子结合位点预测与最近报道的一些方法相比具有一定的竞争力。
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引用次数: 0
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IEEE transactions on artificial intelligence
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