graph convolutional networks

图卷积网络
  • 文章类型: Journal Article
    目的:生物医学关系提取旨在揭示医学文本中实体之间的关系。目前,备受关注的关系抽取模型主要是对预训练语言模型(PLM)进行微调或添加模板提示学习,这也限制了模型处理语法依赖关系的能力。图卷积网络(GCN)可以在生物医学文本中处理语法依赖关系中发挥重要作用。
    方法:在这项工作中,我们提出了一种生物医学关系提取模型,该模型融合了GCN增强的提示学习,以处理语法依赖关系中的限制并实现良好的性能。具体来说,我们提出了一个将即时学习与GCN相结合的模型,用于关系提取,通过将GCN分析的句法依赖信息集成到提示学习模型中,通过预测与[MASK]令牌标签的对应关系来提取关系。
    结果:我们的模型取得了85.57%的F1分数,80.15%,95.10%,在生物医学关系提取数据集GAD中,占84.11%,ChemProt,PGR,和DDI,分别,所有这些都优于一些现有的基线模型。
    结论:在本文中,我们建议通过GCN加强即时学习,将句法信息集成到生物医学关系提取任务中。实验结果表明,我们提出的方法在生物医学关系提取任务中取得了出色的性能。
    OBJECTIVE: Biomedical relation extraction aims to reveal the relation between entities in medical texts. Currently, the relation extraction models that have attracted much attention are mainly to fine-tune the pre-trained language models (PLMs) or add template prompt learning, which also limits the ability of the model to deal with grammatical dependencies. Graph convolutional networks (GCNs) can play an important role in processing syntactic dependencies in biomedical texts.
    METHODS: In this work, we propose a biomedical relation extraction model that fuses GCNs enhanced prompt learning to handle limitations in syntactic dependencies and achieve good performance. Specifically, we propose a model that combines prompt learning with GCNs for relation extraction, by integrating the syntactic dependency information analyzed by GCNs into the prompt learning model, by predicting the correspondence with [MASK] tokens labels for relation extraction.
    RESULTS: Our model achieved F1 scores of 85.57%, 80.15%, 95.10%, and 84.11% in the biomedical relation extraction datasets GAD, ChemProt, PGR, and DDI, respectively, all of which outperform some existing baseline models.
    CONCLUSIONS: In this paper, we propose enhancing prompt learning through GCNs, integrating syntactic information into biomedical relation extraction tasks. Experimental results show that our proposed method achieves excellent performance in the biomedical relation extraction task.
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  • 文章类型: Journal Article
    背景:长时间的不当姿势会导致头部姿势(FHP),导致头痛,呼吸功能受损,和疲劳。这在久坐的情况下尤其相关,个人经常长时间保持静态姿势,这是许多人日常生活的重要组成部分。能够检测FHP的系统的开发是至关重要的,因为它不仅会提醒使用者纠正他们的姿势,而且还可以通过防止与这种情况相关的慢性损伤的进展来实现更广泛的目标,为公众健康做出贡献。然而,尽管在从标准2D图像估计人类姿势方面取得了重大进展,大多数计算姿态模型不包括颅骨角度的测量,涉及到C7椎骨,对于诊断FHP至关重要。
    目的:FHP的准确诊断通常需要专用设备,如临床姿势评估或专业成像设备,但是它们的使用对于连续来说是不切实际的,在日常设置中进行实时监控。因此,开发一个可访问的,定期姿势评估的有效方法,可以轻松地集成到日常活动中,提供实时反馈,并促进纠正行动,是必要的。
    方法:系统从提供的2D图像中依次估计2D和3D人体解剖关键点,使用Detectron2D和VideoPose3D算法,分别。然后使用图卷积网络(GCN),专门设计用于分析3D空间中上身解剖关键点的空间配置和对齐。这个GCN旨在隐含地学习估计的3D关键点和正确的姿势之间的复杂关系,专门用于识别FHP。
    结果:当输入包括与上身关键点相对应的所有关节时,测试准确性为78.27%。GCN模型在各个班级中表现出略微优越的平衡性能,F1得分(宏)为77.54%,与基线前馈神经网络(FFNN)模型的75.88%相比。具体来说,GCN模型显示了类之间更平衡的精度和召回率,表明它有可能在不同姿势的FHP检测中更好地推广。同时,基线FFNN模型为FHP案例展示了更高的精度,但以较低的召回为代价,表明,虽然它在检测到FHP时更准确地确认,它错过了大量的实际FHP实例。通过使用t分布随机邻居嵌入对潜在特征空间的检查,进一步证实了这一主张。其中GCN模型呈现各向同性分布,与FFNN模型不同,表现出各向异性分布。
    结论:基于使用3D人体姿态估计联合输入的2D图像输入,研究发现,使用提出的基于GCN的网络来开发姿势校正系统,可以学习FHP相关特征。我们通过解决当前系统的局限性并提出该领域未来工作的潜在途径来总结本文。
    BACKGROUND: Prolonged improper posture can lead to forward head posture (FHP), causing headaches, impaired respiratory function, and fatigue. This is especially relevant in sedentary scenarios, where individuals often maintain static postures for extended periods-a significant part of daily life for many. The development of a system capable of detecting FHP is crucial, as it would not only alert users to correct their posture but also serve the broader goal of contributing to public health by preventing the progression of chronic injuries associated with this condition. However, despite significant advancements in estimating human poses from standard 2D images, most computational pose models do not include measurements of the craniovertebral angle, which involves the C7 vertebra, crucial for diagnosing FHP.
    OBJECTIVE: Accurate diagnosis of FHP typically requires dedicated devices, such as clinical postural assessments or specialized imaging equipment, but their use is impractical for continuous, real-time monitoring in everyday settings. Therefore, developing an accessible, efficient method for regular posture assessment that can be easily integrated into daily activities, providing real-time feedback, and promoting corrective action, is necessary.
    METHODS: The system sequentially estimates 2D and 3D human anatomical key points from a provided 2D image, using the Detectron2D and VideoPose3D algorithms, respectively. It then uses a graph convolutional network (GCN), explicitly crafted to analyze the spatial configuration and alignment of the upper body\'s anatomical key points in 3D space. This GCN aims to implicitly learn the intricate relationship between the estimated 3D key points and the correct posture, specifically to identify FHP.
    RESULTS: The test accuracy was 78.27% when inputs included all joints corresponding to the upper body key points. The GCN model demonstrated slightly superior balanced performance across classes with an F1-score (macro) of 77.54%, compared to the baseline feedforward neural network (FFNN) model\'s 75.88%. Specifically, the GCN model showed a more balanced precision and recall between the classes, suggesting its potential for better generalization in FHP detection across diverse postures. Meanwhile, the baseline FFNN model demonstrates a higher precision for FHP cases but at the cost of lower recall, indicating that while it is more accurate in confirming FHP when detected, it misses a significant number of actual FHP instances. This assertion is further substantiated by the examination of the latent feature space using t-distributed stochastic neighbor embedding, where the GCN model presented an isotropic distribution, unlike the FFNN model, which showed an anisotropic distribution.
    CONCLUSIONS: Based on 2D image input using 3D human pose estimation joint inputs, it was found that it is possible to learn FHP-related features using the proposed GCN-based network to develop a posture correction system. We conclude the paper by addressing the limitations of our current system and proposing potential avenues for future work in this area.
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  • 文章类型: Journal Article
    背景:预测个人因COVID-19死亡的风险对于计划和优化资源至关重要。然而,由于现实世界的死亡率相对较低,特别是在香港这样的地方,由于数据集的不平衡特性,这使得建立准确的预测模型变得困难。这项研究介绍了图形卷积网络(GCN)的创新应用,以使用高度不平衡的数据集预测COVID-19患者的生存。与传统模式不同,GCN利用数据内的结构关系,增强预测准确性和鲁棒性。通过将人口统计和实验室数据集成到GCN框架中,我们的方法解决了类不平衡,并证明了预测准确性的显著提高。
    方法:该队列包括2020年1月23日至12月31日在香港42家公立医院收治的符合研究标准的所有连续阳性COVID-19患者(n=7,606)。我们提出了基于人群的图卷积神经网络(GCN)模型,年龄和性别作为预测生存结果的输入。此外,我们将我们提出的模型与Cox比例风险(CPH)模型进行了比较,传统的机器学习模型,和过采样机器学习模型。此外,对测试集进行了子组分析,以便更深入地了解每个患者节点与其邻居之间的关系,揭示不准确预测的可能根本原因。
    结果:GCN模型是表现最好的模型,AUC为0.944,显著优于所有其他模型(p<0.05),包括过采样CPH模型(0.708),线性回归(0.877),线性判别分析(0.860),K-最近邻(0.834),高斯预测因子(0.745)和支持向量机(0.847)。根据Kaplan-Meier的估计,GCN模型在低风险和高风险个体之间表现出良好的可判性(p<0.0001)。基于使用加权得分的子分析,尽管GCN模型能够很好地区分不同的预测组,假阴性(FN)和真阴性(TN)组之间的分离不充分。
    结论:GCN模型大大优于所有其他机器学习方法和基准CPH模型。因此,当应用于这个不平衡的COVID生存数据集时,采用人口图表示可能是实现良好预测的一种方法。
    BACKGROUND: Predicting an individual\'s risk of death from COVID-19 is essential for planning and optimising resources. However, since the real-world mortality rate is relatively low, particularly in places like Hong Kong, this makes building an accurate prediction model difficult due to the imbalanced nature of the dataset. This study introduces an innovative application of graph convolutional networks (GCNs) to predict COVID-19 patient survival using a highly imbalanced dataset. Unlike traditional models, GCNs leverage structural relationships within the data, enhancing predictive accuracy and robustness. By integrating demographic and laboratory data into a GCN framework, our approach addresses class imbalance and demonstrates significant improvements in prediction accuracy.
    METHODS: The cohort included all consecutive positive COVID-19 patients fulfilling study criteria admitted to 42 public hospitals in Hong Kong between January 23 and December 31, 2020 (n = 7,606). We proposed the population-based graph convolutional neural network (GCN) model which took blood test results, age and sex as inputs to predict the survival outcomes. Furthermore, we compared our proposed model to the Cox Proportional Hazard (CPH) model, conventional machine learning models, and oversampling machine learning models. Additionally, a subgroup analysis was performed on the test set in order to acquire a deeper understanding of the relationship between each patient node and its neighbours, revealing possible underlying causes of the inaccurate predictions.
    RESULTS: The GCN model was the top-performing model, with an AUC of 0.944, considerably outperforming all other models (p < 0.05), including the oversampled CPH model (0.708), linear regression (0.877), Linear Discriminant Analysis (0.860), K-nearest neighbours (0.834), Gaussian predictor (0.745) and support vector machine (0.847). With Kaplan-Meier estimates, the GCN model demonstrated good discriminability between low- and high-risk individuals (p < 0.0001). Based on subanalysis using the weighted-in score, although the GCN model was able to discriminate well between different predicted groups, the separation was inadequate between false negative (FN) and true negative (TN) groups.
    CONCLUSIONS: The GCN model considerably outperformed all other machine learning methods and baseline CPH models. Thus, when applied to this imbalanced COVID survival dataset, adopting a population graph representation may be an approach to achieving good prediction.
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  • 文章类型: Journal Article
    空间分辨转录组学将高通量转录组测量与保留的空间细胞组织信息集成在一起。然而,许多技术无法达到单细胞分辨率。我们介绍STdGCN,利用单细胞RNA测序(scRNA-seq)作为空间转录组(ST)数据中细胞类型去卷积的参考的图形模型。STdGCN结合了来自scRNA-seq的表达谱和来自ST数据的空间定位以进行去卷积。对多个数据集的广泛基准测试表明,STdGCN优于17个最先进的模型。在人类乳腺癌Visium数据集中,STdGCN描绘基质,淋巴细胞,和癌细胞,辅助肿瘤微环境分析。在人类心脏ST数据中,STdGCN识别组织发育过程中内皮-心肌细胞通讯的变化。
    Spatially resolved transcriptomics integrates high-throughput transcriptome measurements with preserved spatial cellular organization information. However, many technologies cannot reach single-cell resolution. We present STdGCN, a graph model leveraging single-cell RNA sequencing (scRNA-seq) as reference for cell-type deconvolution in spatial transcriptomic (ST) data. STdGCN incorporates expression profiles from scRNA-seq and spatial localization from ST data for deconvolution. Extensive benchmarking on multiple datasets demonstrates that STdGCN outperforms 17 state-of-the-art models. In a human breast cancer Visium dataset, STdGCN delineates stroma, lymphocytes, and cancer cells, aiding tumor microenvironment analysis. In human heart ST data, STdGCN identifies changes in endothelial-cardiomyocyte communications during tissue development.
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  • 文章类型: Journal Article
    基于运动的康复计划已被证明可有效提高生活质量,降低死亡率和再住院率。人工智能驱动的虚拟康复,让病人在家里独立完成锻炼,利用人工智能算法分析锻炼数据,向患者提供反馈并更新临床医生的进展。这些项目通常规定了各种锻炼类型,导致康复运动评估数据集面临明显的挑战:虽然在整体训练样本中丰富,这些数据集通常对每种运动类型的样本数量有限。这种差异阻碍了现有方法在每种锻炼类型的样本量如此小的情况下训练可概括模型的能力。解决这个问题,本文介绍了一种新的监督对比学习框架,该框架具有硬和软负样本,有效地利用整个数据集来训练适用于所有运动类型的单个模型。这个模型,具有时空图卷积网络(ST-GCN)架构,证明了在练习中的泛化能力增强,整体复杂性降低。通过对三个公开的康复运动评估数据集进行广泛的实验,UI-PRMD,IRDS,KIMORE,我们的方法已经被证明超越了现有的方法,在康复运动质量评估中树立新的基准。
    Exercise-based rehabilitation programs have proven to be effective in enhancing the quality of life and reducing mortality and rehospitalization rates. AI-driven virtual rehabilitation, which allows patients to independently complete exercises at home, utilizes AI algorithms to analyze exercise data, providing feedback to patients and updating clinicians on their progress. These programs commonly prescribe a variety of exercise types, leading to a distinct challenge in rehabilitation exercise assessment datasets: while abundant in overall training samples, these datasets often have a limited number of samples for each individual exercise type. This disparity hampers the ability of existing approaches to train generalizable models with such a small sample size per exercise type. Addressing this issue, this paper introduces a novel supervised contrastive learning framework with hard and soft negative samples that effectively utilizes the entire dataset to train a single model applicable to all exercise types. This model, with a Spatial-Temporal Graph Convolutional Network (ST-GCN) architecture, demonstrated enhanced generalizability across exercises and a decrease in overall complexity. Through extensive experiments on three publicly available rehabilitation exercise assessment datasets, UI-PRMD, IRDS, and KIMORE, our method has proven to surpass existing methods, setting a new benchmark in rehabilitation exercise quality assessment.
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  • 文章类型: Journal Article
    自闭症谱系障碍(ASD)影响了美国的大量儿童和成人,和全世界。ASD的早期和快速诊断可以显着改善患者及其家人的生活质量。先前的研究提供了强有力的证据,即从ASD个体收集的结构和功能磁共振成像(MRI)数据表现出在局部和全局上不同的特征。大脑的空间和时间神经模式-因此可用于各种精神障碍的诊断目的。然而,来自MRI的数据是高维的,需要先进的方法来理解这些数据集。在本文中,我们提出了一种基于图卷积网络(GCN)的新模型,该模型可以利用静息状态fMRI(rs-fMRI)数据将ASD受试者与健康对照(HC)分类。除了使用传统相关矩阵的图,我们提出的GCN模型将graphlet拓扑计数作为训练特征之一。我们的结果表明,graphlet可以保留从fMRI数据获得的图形的拓扑信息。结合我们的GCN,图形保留了足够的拓扑信息来区分ASD和HC。我们提出的模型在整个ABIDE-I数据集(1035名受试者)上的平均准确率为64.27%,最高的特定地点准确率为75.9%。这与其他最先进的方法相当-同时可能更容易解释。
    Autism spectrum disorder (ASD) affects large number of children and adults in the US, and worldwide. Early and quick diagnosis of ASD can improve the quality of life significantly both for patients and their families. Prior research provides strong evidence that structural and functional magnetic resonance imaging (MRI) data collected from individuals with ASD exhibit distinguishing characteristics that differ in local and global, spatial and temporal neural patterns of the brain - and therefore can be used for diagnostic purposes for various mental disorders. However, the data from MRI are high-dimensional and advanced methods are needed to make sense out of these datasets. In this paper, we present a novel model based on graph convolutional network (GCN) that can utilize resting state fMRI (rs-fMRI) data to classify ASD subjects from health controls (HC). In addition to using the graph from traditional correlation matrices, our proposed GCN model incorporates graphlet topological counting as one of the training features. Our results show that graphlets can preserve the topological information of the graphs obtained from fMRI data. Combined with our GCN, the graphlets retain enough topological information to differentiate between the ASD and HC. Our proposed model gives an average accuracy of 64.27% on the whole ABIDE-I data sets (1035 subjects) and highest site-specific accuracy of 75.9%, which is comparable to other state-of-the-art methods - while potentially open to being more interpretable.
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  • 文章类型: Journal Article
    下一个兴趣点(POI)建议旨在从用户的历史活动中预测用户的下一个POI。现有方法通常依赖于位置级POI签入轨迹来探索用户顺序过渡模式,受到严重的签入数据稀疏性问题的困扰。然而,考虑到区域级别和类别级别的POI序列可以帮助解决这个问题。此外,不同粒度的POI序列之间的协作信息没有得到很好的利用,这可以促进相互增强,有利于增强用户偏好学习。为了应对这些挑战,我们提出了多粒度对比学习(MGCL)用于下一个POI推荐,它利用多粒度表示和对比学习来提高下一个POI推荐性能。具体来说,位置级POI图,类别级别,首先构建区域水平的序列。然后,我们在POI图上使用图卷积网络来提取跨用户的顺序过渡模式。此外,自我注意网络用于学习每个粒度级别的单个用户顺序过渡模式。为了捕获多粒度之间的协作信号,我们采用对比学习方法。最后,我们共同训练推荐和对比学习任务。大量实验证明MGCL比现有技术方法更有效。
    Next Point-of-Interest (POI) recommendation aims to predict the next POI for users from their historical activities. Existing methods typically rely on location-level POI check-in trajectories to explore user sequential transition patterns, which suffer from the severe check-in data sparsity issue. However, taking into account region-level and category-level POI sequences can help address this issue. Moreover, collaborative information between different granularities of POI sequences is not well utilized, which can facilitate mutual enhancement and benefit to augment user preference learning. To address these challenges, we propose multi-granularity contrastive learning (MGCL) for next POI recommendation, which utilizes multi-granularity representation and contrastive learning to improve the next POI recommendation performance. Specifically, location-level POI graph, category-level, and region-level sequences are first constructed. Then, we use graph convolutional networks on POI graph to extract cross-user sequential transition patterns. Furthermore, self-attention networks are used to learn individual user sequential transition patterns for each granularity level. To capture the collaborative signals between multi-granularity, we apply the contrastive learning approach. Finally, we jointly train the recommendation and contrastive learning tasks. Extensive experiments demonstrate that MGCL is more effective than state-of-the-art methods.
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  • 文章类型: Journal Article
    计算机断层扫描(CT)扫描最近已成为通过图像分类技术快速诊断肺部疾病的主要技术。在这项研究中,我们提出了一种诊断COVID-19疾病的方法,该方法通过利用不同层结构和核大小的图卷积网络(GCN)从CT扫描图像中提取特征,从而提高了诊断的准确性.我们应用U-Net模型来帮助分割和特征提取。与以前从卷积滤波器和池化层中检索深层特征的研究相比,没有充分考虑节点的空间连通性,我们使用GCN进行分类和预测,以捕获空间连通性模式,这提供了显著的关联利益。我们处理提取的深层特征以形成包含图结构的邻接矩阵,并将其与原始图像图和最大内核图一起传递给GCN。我们将这些图组合在一起,形成图输入的一个块,然后将其通过具有额外的dropout层的GCN,以避免过拟合。我们的研究结果表明,建议的框架,称为特征提取图卷积网络(FGCN),与最近提出的不基于图形表示的深度学习架构相比,在识别肺部疾病方面表现更好。所提出的模型还优于通常用于医疗诊断任务的各种迁移学习模型,突出了图表示相对于传统方法的抽象潜力。
    Computed tomography (CT) scans have recently emerged as a major technique for the fast diagnosis of lung diseases via image classification techniques. In this study, we propose a method for the diagnosis of COVID-19 disease with improved accuracy by utilizing graph convolutional networks (GCN) at various layer formations and kernel sizes to extract features from CT scan images. We apply a U-Net model to aid in segmentation and feature extraction. In contrast with previous research retrieving deep features from convolutional filters and pooling layers, which fail to fully consider the spatial connectivity of the nodes, we employ GCNs for classification and prediction to capture spatial connectivity patterns, which provides a significant association benefit. We handle the extracted deep features to form an adjacency matrix that contains a graph structure and pass it to a GCN along with the original image graph and the largest kernel graph. We combine these graphs to form one block of the graph input and then pass it through a GCN with an additional dropout layer to avoid overfitting. Our findings show that the suggested framework, called the feature-extracted graph convolutional network (FGCN), performs better in identifying lung diseases compared to recently proposed deep learning architectures that are not based on graph representations. The proposed model also outperforms a variety of transfer learning models commonly used for medical diagnosis tasks, highlighting the abstraction potential of the graph representation over traditional methods.
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  • 文章类型: Journal Article
    轴承故障诊断对于保证大型机械设备的安全稳定运行具有重要意义。然而,不一致的操作环境会导致源域和目标域之间的数据分布差异。因此,仅在源域数据上训练的模型在应用于目标域时可能表现不佳,尤其是当目标域数据未标记时。现有方法侧重于改进领域自适应方法以进行有效的迁移学习,但忽略了提取综合特征信息的重要性。为了应对这一挑战,我们提出了一种使用双路径卷积神经网络(CNN)和多并行图卷积网络(GCN)的轴承故障诊断方法,叫做DPC-MGCN,这可以应用于可变的工作条件。要获得完整的特征信息,DPC-MGCN利用双路径CNN从源和目标域的振动信号中提取局部和全局特征。注意力机制随后被应用于识别关键特征,将其转换为邻接矩阵。然后采用多并行GCN来进一步探索这些特征之间的结构信息。为了最小化两个域之间的分布差异,我们引入了多核最大均值差异(MK-MMD)域自适应方法。通过应用DPC-MGCN方法诊断不同工况下的轴承故障,并与其他方法进行比较,我们在各种数据集上展示了其卓越的性能。
    Bearing fault diagnosis is significant in ensuring large machinery and equipment\'s safe and stable operation. However, inconsistent operating environments can lead to data distribution differences between source and target domains. As a result, models trained solely on source-domain data may not perform well when applied to the target domain, especially when the target-domain data is unlabeled. Existing approaches focus on improving domain adaptive methods for effective transfer learning but neglect the importance of extracting comprehensive feature information. To tackle this challenge, we present a bearing fault diagnosis approach using dual-path convolutional neural networks (CNNs) and multi-parallel graph convolutional networks (GCNs), called DPC-MGCN, which can be applied to variable working conditions. To obtain complete feature information, DPC-MGCN leverages dual-path CNNs to extract local and global features from vibration signals in both the source and target domains. The attention mechanism is subsequently applied to identify crucial features, which are converted into adjacency matrices. Multi-parallel GCNs are then employed to further explore the structural information among these features. To minimize the distribution differences between the two domains, we incorporate the multi-kernel maximum mean discrepancy (MK-MMD) domain adaptation method. By applying the DPC-MGCN approach for diagnosing bearing faults under diverse working conditions and comparing it with other methods, we demonstrate its superior performance on various datasets.
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  • 文章类型: Journal Article
    这项研究提出了一种新颖的基于长短期记忆(LSTM)的模型,用于基于分子动力学(MD)模拟的部分数据预测未来的物理性质。它使用图卷积网络(GCN)从MD模拟的原子坐标中提取潜在向量,利用LSTM学习潜在向量的时间趋势,并通过完全连接的层对物理属性进行一步预测。用Ni固液体系的MD模拟进行验证,该模型使用剩余连接实现了对凝固和熔化过程中势能时间变化的准确一步预测。递归使用预测值可以仅从MD模拟的前20个快照进行长期预测。该预测捕捉到了低温下势能弯曲的特征,这代表凝固的完成,尽管MD数据在短时间内不具有这样的弯曲特性。值得注意的是,对于超过900ps的长期预测,计算时间减少到相同持续时间的完整MD模拟的1/700。通过有效地利用MD模拟的数据,该方法已显示出显着降低物理属性预测的计算成本的潜力。 .
    This study proposes a novel long short-term memory (LSTM)-based model for predicting future physical properties based on partial data of molecular dynamics (MD) simulation. It extracts latent vectors from atomic coordinates of MD simulations using graph convolutional network, utilizes LSTM to learn temporal trends in latent vectors and make one-step-ahead predictions of physical properties through fully connected layers. Validating with MD simulations of Ni solid-liquid systems, the model achieved accurate one-step-ahead prediction for time variation of the potential energy during solidification and melting processes using residual connections. Recursive use of predicted values enabled long-term prediction from just the first 20 snapshots of the MD simulation. The prediction has captured the feature of potential energy bending at low temperatures, which represents completion of solidification, despite that the MD data in short time do not have such a bending characteristic. Remarkably, for long-time prediction over 900 ps, the computation time was reduced to 1/700th of a full MD simulation of the same duration. This approach has shown the potential to significantly reduce computational cost for prediction of physical properties by efficiently utilizing the data of MD simulation.
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